From 982b41e5a938cf426e60e8f3574662d443db3350 Mon Sep 17 00:00:00 2001 From: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com> Date: Wed, 18 Jan 2023 14:36:02 +0100 Subject: [PATCH 01/15] CPCM-X for xTB Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com> --- DB/xtb/2methylpyridine.cosmo | 750 ++++++++ DB/xtb/4methyl2pentanone.cosmo | 965 ++++++++++ DB/xtb/aceticacid.cosmo | 505 +++++ DB/xtb/acetonitrile.cosmo | 418 ++++ DB/xtb/acetophenone.cosmo | 884 +++++++++ DB/xtb/aniline.cosmo | 748 ++++++++ DB/xtb/anisole.cosmo | 839 ++++++++ DB/xtb/benzene.cosmo | 673 +++++++ DB/xtb/benzylalcohol.cosmo | 852 ++++++++ DB/xtb/bromobenzene.cosmo | 684 +++++++ DB/xtb/bromoethane.cosmo | 498 +++++ DB/xtb/bromoform.cosmo | 388 ++++ DB/xtb/bromooctane.cosmo | 1288 +++++++++++++ DB/xtb/butanol.cosmo | 802 ++++++++ DB/xtb/butanone.cosmo | 709 +++++++ DB/xtb/butylacetate.cosmo | 1038 ++++++++++ DB/xtb/butylbenzene.cosmo | 1200 ++++++++++++ DB/xtb/carbondisulfide.cosmo | 273 +++ DB/xtb/carbontet.cosmo | 343 ++++ DB/xtb/chlorobenzene.cosmo | 666 +++++++ DB/xtb/chloroform.cosmo | 361 ++++ DB/xtb/chlorohexane.cosmo | 1007 ++++++++++ DB/xtb/crs.param_h2o | 10 + DB/xtb/crs.param_h2o_old | 10 + DB/xtb/crs.param_h2o_old2 | 10 + DB/xtb/crs.param_ot | 10 + DB/xtb/cyclohexane.cosmo | 889 +++++++++ DB/xtb/cyclohexanone.cosmo | 855 +++++++++ DB/xtb/decalin.cosmo | 1271 ++++++++++++ DB/xtb/decane.cosmo | 1534 +++++++++++++++ DB/xtb/decanol.cosmo | 1616 ++++++++++++++++ DB/xtb/dibromoethane.cosmo | 507 +++++ DB/xtb/dibutylether.cosmo | 1344 +++++++++++++ DB/xtb/dichloroethane.cosmo | 477 +++++ DB/xtb/diethylether.cosmo | 804 ++++++++ DB/xtb/diisopropylether.cosmo | 1050 ++++++++++ DB/xtb/dimethylacetamide.cosmo | 783 ++++++++ DB/xtb/dimethylformamide.cosmo | 665 +++++++ DB/xtb/dimethylpyridine.cosmo | 878 +++++++++ DB/xtb/dimethylsulfoxide.cosmo | 584 ++++++ DB/xtb/dodecane.cosmo | 1799 +++++++++++++++++ DB/xtb/ethanol.cosmo | 535 ++++++ DB/xtb/ethoxybenzene.cosmo | 977 ++++++++++ DB/xtb/ethylacetate.cosmo | 756 ++++++++ DB/xtb/ethylbenzene.cosmo | 921 +++++++++ DB/xtb/fluorobenzene.cosmo | 686 +++++++ DB/xtb/fluoroctane.cosmo | 1301 +++++++++++++ DB/xtb/heptane.cosmo | 1131 +++++++++++ DB/xtb/hexadecane.cosmo | 2319 ++++++++++++++++++++++ DB/xtb/hexadecyliodide.cosmo | 2344 +++++++++++++++++++++++ DB/xtb/hexane.cosmo | 1013 ++++++++++ DB/xtb/hexanol.cosmo | 1070 +++++++++++ DB/xtb/iodobenzene.cosmo | 680 +++++++ DB/xtb/isobutanol.cosmo | 789 ++++++++ DB/xtb/isooctane.cosmo | 1189 ++++++++++++ DB/xtb/isopropanol.cosmo | 666 +++++++ DB/xtb/isopropylbenzene.cosmo | 1024 ++++++++++ DB/xtb/isopropyltoluene.cosmo | 1167 +++++++++++ DB/xtb/mcresol.cosmo | 849 ++++++++ DB/xtb/mesitylene.cosmo | 1051 ++++++++++ DB/xtb/methoxyethanol.cosmo | 728 +++++++ DB/xtb/methylenechloride.cosmo | 358 ++++ DB/xtb/methylformamide.cosmo | 538 ++++++ DB/xtb/nitrobenzene.cosmo | 760 ++++++++ DB/xtb/nitroethane.cosmo | 584 ++++++ DB/xtb/nitromethane.cosmo | 468 +++++ DB/xtb/nonane.cosmo | 1390 ++++++++++++++ DB/xtb/nonanol.cosmo | 1479 ++++++++++++++ DB/xtb/octane.cosmo | 1267 ++++++++++++ DB/xtb/octanol.cosmo | 1342 +++++++++++++ DB/xtb/odichlorobenzene.cosmo | 667 +++++++ DB/xtb/onitrotoluene.cosmo | 862 +++++++++ DB/xtb/pentadecane.cosmo | 2183 +++++++++++++++++++++ DB/xtb/pentane.cosmo | 866 +++++++++ DB/xtb/pentanol.cosmo | 948 +++++++++ DB/xtb/perfluorobenzene.cosmo | 747 ++++++++ DB/xtb/phenylether.cosmo | 1156 +++++++++++ DB/xtb/propanol.cosmo | 673 +++++++ DB/xtb/pyridine.cosmo | 626 ++++++ DB/xtb/secbutanol.cosmo | 795 ++++++++ DB/xtb/secbutylbenzene.cosmo | 1153 +++++++++++ DB/xtb/smd_h2o | 41 + DB/xtb/smd_h2o_old | 41 + DB/xtb/smd_h2o_old2 | 41 + DB/xtb/smd_ot | 58 + DB/xtb/tbutylbenzene.cosmo | 1124 +++++++++++ DB/xtb/tetrachloroethene.cosmo | 421 ++++ DB/xtb/tetrahydrofuran.cosmo | 702 +++++++ DB/xtb/tetrahydrothiophenedioxide.cosmo | 798 ++++++++ DB/xtb/tetralin.cosmo | 1065 ++++++++++ DB/xtb/toluene.cosmo | 795 ++++++++ DB/xtb/tributylphosphate.cosmo | 2122 ++++++++++++++++++++ DB/xtb/triethylamine.cosmo | 1062 ++++++++++ DB/xtb/trimethylbenzene.cosmo | 1014 ++++++++++ DB/xtb/undecane.cosmo | 1658 ++++++++++++++++ DB/xtb/water.cosmo | 271 +++ app/main.f90 | 48 +- src/data.f90 | 9 +- src/initialize.f90 | 10 +- src/qc_calc.f90 | 85 +- 100 files changed, 82387 insertions(+), 23 deletions(-) create mode 100644 DB/xtb/2methylpyridine.cosmo create mode 100644 DB/xtb/4methyl2pentanone.cosmo create mode 100644 DB/xtb/aceticacid.cosmo create mode 100644 DB/xtb/acetonitrile.cosmo create mode 100644 DB/xtb/acetophenone.cosmo create mode 100644 DB/xtb/aniline.cosmo create mode 100644 DB/xtb/anisole.cosmo create mode 100644 DB/xtb/benzene.cosmo create mode 100644 DB/xtb/benzylalcohol.cosmo create mode 100644 DB/xtb/bromobenzene.cosmo create mode 100644 DB/xtb/bromoethane.cosmo create mode 100644 DB/xtb/bromoform.cosmo create mode 100644 DB/xtb/bromooctane.cosmo create mode 100644 DB/xtb/butanol.cosmo create mode 100644 DB/xtb/butanone.cosmo create mode 100644 DB/xtb/butylacetate.cosmo create mode 100644 DB/xtb/butylbenzene.cosmo create mode 100644 DB/xtb/carbondisulfide.cosmo create mode 100644 DB/xtb/carbontet.cosmo create mode 100644 DB/xtb/chlorobenzene.cosmo create mode 100644 DB/xtb/chloroform.cosmo create mode 100644 DB/xtb/chlorohexane.cosmo create mode 100644 DB/xtb/crs.param_h2o create mode 100644 DB/xtb/crs.param_h2o_old create mode 100644 DB/xtb/crs.param_h2o_old2 create mode 100644 DB/xtb/crs.param_ot create mode 100644 DB/xtb/cyclohexane.cosmo create mode 100644 DB/xtb/cyclohexanone.cosmo create mode 100644 DB/xtb/decalin.cosmo create mode 100644 DB/xtb/decane.cosmo create mode 100644 DB/xtb/decanol.cosmo create mode 100644 DB/xtb/dibromoethane.cosmo create mode 100644 DB/xtb/dibutylether.cosmo create mode 100644 DB/xtb/dichloroethane.cosmo create mode 100644 DB/xtb/diethylether.cosmo create mode 100644 DB/xtb/diisopropylether.cosmo create mode 100644 DB/xtb/dimethylacetamide.cosmo create mode 100644 DB/xtb/dimethylformamide.cosmo create mode 100644 DB/xtb/dimethylpyridine.cosmo create mode 100644 DB/xtb/dimethylsulfoxide.cosmo create mode 100644 DB/xtb/dodecane.cosmo create mode 100644 DB/xtb/ethanol.cosmo create mode 100644 DB/xtb/ethoxybenzene.cosmo create mode 100644 DB/xtb/ethylacetate.cosmo create mode 100644 DB/xtb/ethylbenzene.cosmo create mode 100644 DB/xtb/fluorobenzene.cosmo create mode 100644 DB/xtb/fluoroctane.cosmo create mode 100644 DB/xtb/heptane.cosmo create mode 100644 DB/xtb/hexadecane.cosmo create mode 100644 DB/xtb/hexadecyliodide.cosmo create mode 100644 DB/xtb/hexane.cosmo create mode 100644 DB/xtb/hexanol.cosmo create mode 100644 DB/xtb/iodobenzene.cosmo create mode 100644 DB/xtb/isobutanol.cosmo create mode 100644 DB/xtb/isooctane.cosmo create mode 100644 DB/xtb/isopropanol.cosmo create mode 100644 DB/xtb/isopropylbenzene.cosmo create mode 100644 DB/xtb/isopropyltoluene.cosmo create mode 100644 DB/xtb/mcresol.cosmo create mode 100644 DB/xtb/mesitylene.cosmo create mode 100644 DB/xtb/methoxyethanol.cosmo create mode 100644 DB/xtb/methylenechloride.cosmo create mode 100644 DB/xtb/methylformamide.cosmo create mode 100644 DB/xtb/nitrobenzene.cosmo create mode 100644 DB/xtb/nitroethane.cosmo create mode 100644 DB/xtb/nitromethane.cosmo create mode 100644 DB/xtb/nonane.cosmo create mode 100644 DB/xtb/nonanol.cosmo create mode 100644 DB/xtb/octane.cosmo create mode 100644 DB/xtb/octanol.cosmo create mode 100644 DB/xtb/odichlorobenzene.cosmo create mode 100644 DB/xtb/onitrotoluene.cosmo create mode 100644 DB/xtb/pentadecane.cosmo create mode 100644 DB/xtb/pentane.cosmo create mode 100644 DB/xtb/pentanol.cosmo create mode 100644 DB/xtb/perfluorobenzene.cosmo create mode 100644 DB/xtb/phenylether.cosmo create mode 100644 DB/xtb/propanol.cosmo create mode 100644 DB/xtb/pyridine.cosmo create mode 100644 DB/xtb/secbutanol.cosmo create mode 100644 DB/xtb/secbutylbenzene.cosmo create mode 100644 DB/xtb/smd_h2o create mode 100644 DB/xtb/smd_h2o_old create mode 100644 DB/xtb/smd_h2o_old2 create mode 100644 DB/xtb/smd_ot create mode 100644 DB/xtb/tbutylbenzene.cosmo create mode 100644 DB/xtb/tetrachloroethene.cosmo create mode 100644 DB/xtb/tetrahydrofuran.cosmo create mode 100644 DB/xtb/tetrahydrothiophenedioxide.cosmo create mode 100644 DB/xtb/tetralin.cosmo create mode 100644 DB/xtb/toluene.cosmo create mode 100644 DB/xtb/tributylphosphate.cosmo create mode 100644 DB/xtb/triethylamine.cosmo create mode 100644 DB/xtb/trimethylbenzene.cosmo create mode 100644 DB/xtb/undecane.cosmo create mode 100644 DB/xtb/water.cosmo diff --git a/DB/xtb/2methylpyridine.cosmo b/DB/xtb/2methylpyridine.cosmo new file mode 100644 index 0000000..73ebb37 --- /dev/null +++ b/DB/xtb/2methylpyridine.cosmo @@ -0,0 +1,750 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=276.6619863186080 +$coord_rad +#atom x y z element radius [A] + 1 0.21247806165942 -2.50549150347161 0.00000000000000 n 2.21581 + 2 1.36457154217892 -0.24326758644911 0.00000000000000 c 2.23908 + 3 -0.00621353144341 2.02010016589923 0.00000000000000 c 2.23908 + 4 4.20320041191808 -0.21005451753282 0.00000000000000 c 2.23908 + 5 -2.62518257697324 1.94061594357678 0.00000000000000 c 2.23908 + 6 -3.82371971729908 -0.40328751593793 0.00000000000000 c 2.23908 + 7 -2.32569674796014 -2.55583425361343 0.00000000000000 c 2.23908 + 8 0.98879889778501 3.81684005500514 0.00000000000000 h 1.20991 + 9 4.92240628978996 0.78901197636067 1.66516022122050 h 1.20991 + 10 4.95055588081321 -2.13285636713874 0.00000000000000 h 1.20991 + 11 4.92240628978996 0.78901197636067 -1.66516022122050 h 1.20991 + 12 -3.71968382970866 3.67800834920779 0.00000000000000 h 1.20991 + 13 -5.86913972242440 -0.56015818933913 0.00000000000000 h 1.20991 + 14 -3.19478124812561 -4.42263853292751 0.00000000000000 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +n1 0.112438558 -1.325849129 0.000000000 COSM 1 n n 0.000 +c2 0.722100230 -0.128731675 0.000000000 COSM 1 c c 0.000 +c3 -0.003288060 1.068991071 0.000000000 COSM 1 c c 0.000 +c4 2.224238077 -0.111156074 0.000000000 COSM 1 c c 0.000 +c5 -1.389186923 1.026929828 0.000000000 COSM 1 c c 0.000 +c6 -2.023425523 -0.213410583 0.000000000 COSM 1 c c 0.000 +c7 -1.230705833 -1.352489367 0.000000000 COSM 1 c c 0.000 +h8 0.523249891 2.019784962 0.000000000 COSM 1 h h 0.000 +h9 2.604825473 0.417527196 0.881164923 COSM 1 h h 0.000 +h10 2.619721596 -1.128659088 0.000000000 COSM 1 h h 0.000 +h11 2.604825473 0.417527196 -0.881164923 COSM 1 h h 0.000 +h12 -1.968372097 1.946318380 0.000000000 COSM 1 h h 0.000 +h13 -3.105815277 -0.296422976 0.000000000 COSM 1 h h 0.000 +h14 -1.690605587 -2.340359741 0.000000000 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=-.1479539960599213E-10 + correction=.000000000000000 + total=-.1479539960599213E-10 +$cosmo_energy + Total energy [a.u.] = -19.3290265575 + Total energy + OC corr. [a.u.] = -19.3290265575 + Total energy corrected [a.u.] = -19.3290265575 + Dielectric energy [a.u.] = 0.0014769969 + Diel. energy + OC corr. [a.u.] = 0.0014769969 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 0.212478062 -6.692773920 0.000000000 -0.000839443 0.236199696 -0.003553953 -0.040583633 + 2 1 0.212478062 -2.505491503 4.187282417 -0.000868974 0.236199696 -0.003678982 -0.036413320 + 3 1 0.212478062 -2.505491503 -4.187282417 -0.000868974 0.236199696 -0.003678982 -0.036413320 + 4 1 2.630006692 -4.923020134 2.417528630 -0.002140136 0.604261852 -0.003541737 -0.037853767 + 5 1 -2.205050569 -4.923020134 2.417528630 -0.000000000 0.604261852 -0.000000000 -0.026105178 + 6 1 2.630006692 -4.923020134 -2.417528630 -0.002140136 0.604261852 -0.003541737 -0.037853767 + 7 1 -2.205050569 -4.923020134 -2.417528630 -0.000000000 0.604261852 -0.000000000 -0.026105178 + 8 1 0.987609507 -1.730360059 4.041246902 -0.002072616 0.506654336 -0.004090789 -0.032634494 + 9 1 -0.562653383 -1.730360059 4.041246902 -0.002009910 0.506654336 -0.003967024 -0.034873270 + 10 1 0.987609507 -3.280622948 4.041246902 -0.001795349 0.506654336 -0.003543538 -0.037643920 + 11 1 -0.562653383 -3.280622948 4.041246902 -0.001861645 0.506654336 -0.003674389 -0.037421330 + 12 1 0.987609507 -1.730360059 -4.041246902 -0.002072616 0.506654336 -0.004090789 -0.032634494 + 13 1 -0.562653383 -1.730360059 -4.041246902 -0.002009910 0.506654336 -0.003967024 -0.034873270 + 14 1 0.987609507 -3.280622948 -4.041246902 -0.001795349 0.506654336 -0.003543538 -0.037643920 + 15 1 -0.562653383 -3.280622948 -4.041246902 -0.001861645 0.506654336 -0.003674389 -0.037421330 + 16 1 0.987609507 -6.546738405 0.775131445 -0.001815007 0.506654336 -0.003582338 -0.042083952 + 17 1 -0.562653383 -6.546738405 0.775131445 -0.001821526 0.506654336 -0.003595204 -0.037332595 + 18 1 0.987609507 -6.546738405 -0.775131445 -0.001815007 0.506654336 -0.003582338 -0.042083952 + 19 1 -0.562653383 -6.546738405 -0.775131445 -0.001821526 0.506654336 -0.003595204 -0.037332595 + 20 1 3.103465978 -5.396479419 0.904274171 -0.002170346 0.613459747 -0.003537879 -0.036515800 + 21 1 3.103465978 -5.396479419 -0.904274171 -0.002170346 0.613459747 -0.003537879 -0.036515800 + 22 1 3.103465978 -3.409765674 2.890987916 -0.002160068 0.613459747 -0.003521124 -0.030785121 + 23 1 3.103465978 -3.409765674 -2.890987916 -0.002160068 0.613459747 -0.003521124 -0.030785121 + 24 1 1.116752233 -5.396479419 2.890987916 -0.002215333 0.613459747 -0.003611212 -0.041236424 + 25 1 -0.691796109 -5.396479419 2.890987916 -0.002268936 0.613459747 -0.003698590 -0.037841038 + 26 1 1.116752233 -5.396479419 -2.890987916 -0.002215333 0.613459747 -0.003611212 -0.041236424 + 27 1 -0.691796109 -5.396479419 -2.890987916 -0.002268936 0.613459747 -0.003698590 -0.037841038 + 28 1 1.869341635 -0.848627930 3.470293970 -0.000165943 0.592029067 -0.000280295 -0.023474279 + 29 1 -1.444385511 -0.848627930 3.470293970 -0.002069465 0.592029067 -0.003495547 -0.033364545 + 30 1 1.869341635 -4.162355076 3.470293970 -0.002099502 0.592029067 -0.003546282 -0.038345689 + 31 1 -1.444385511 -4.162355076 3.470293970 -0.001717265 0.592029067 -0.002900643 -0.034882981 + 32 1 1.869341635 -0.848627930 -3.470293970 -0.000165943 0.592029067 -0.000280295 -0.023474279 + 33 1 -1.444385511 -0.848627930 -3.470293970 -0.002069465 0.592029067 -0.003495547 -0.033364545 + 34 1 1.869341635 -4.162355076 -3.470293970 -0.002099502 0.592029067 -0.003546282 -0.038345689 + 35 1 -1.444385511 -4.162355076 -3.470293970 -0.001717265 0.592029067 -0.002900643 -0.034882981 + 36 1 1.869341635 -5.975785473 1.656863573 -0.002164115 0.592029067 -0.003655419 -0.041506508 + 37 1 -1.444385511 -5.975785473 1.656863573 -0.001525078 0.592029067 -0.002576019 -0.031480081 + 38 1 1.869341635 -5.975785473 -1.656863573 -0.002164115 0.592029067 -0.003655419 -0.041506508 + 39 1 -1.444385511 -5.975785473 -1.656863573 -0.001525078 0.592029067 -0.002576019 -0.031480081 + 40 1 3.682772032 -4.162355076 1.656863573 -0.001952890 0.592029067 -0.003298639 -0.027166063 + 41 1 3.682772032 -4.162355076 -1.656863573 -0.001952890 0.592029067 -0.003298639 -0.027166063 + 42 1 2.215544285 -6.182590869 0.000000000 -0.002216247 0.598169642 -0.003705047 -0.041234344 + 43 1 -1.790588161 -6.182590869 0.000000000 -0.000464385 0.598169642 -0.000776343 -0.024801478 + 44 1 3.889577427 -4.508557726 0.000000000 -0.001960616 0.598169642 -0.003277693 -0.024239429 + 45 1 2.215544285 -2.505491503 3.677099365 -0.002329240 0.598169642 -0.003893946 -0.031837382 + 46 1 -1.790588161 -2.505491503 3.677099365 -0.000724370 0.598169642 -0.001210977 -0.033613186 + 47 1 2.215544285 -2.505491503 -3.677099365 -0.002329240 0.598169642 -0.003893946 -0.031837382 + 48 1 -1.790588161 -2.505491503 -3.677099365 -0.000724370 0.598169642 -0.001210977 -0.033613186 + 49 1 0.212478062 -0.502425280 3.677099365 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4.14923803291262 1.11569750511550 -1.01737851590056 c 2.23908 + 6 -3.04453836858570 -0.27906144115946 -0.55365476633931 c 2.23908 + 7 -5.28623106642427 1.01210910507767 0.62654933725142 c 2.23908 + 8 1.51712133595889 -1.53545126602786 -2.61425759846702 h 1.20991 + 9 -0.62450431913888 2.65122855939524 -1.62233247708822 h 1.20991 + 10 -0.43375217834776 1.92990692453836 1.59448271209624 h 1.20991 + 11 3.80427260380942 -3.74502439289404 0.86636280560662 h 1.20991 + 12 2.46019955374150 -1.64127245854529 3.09983132699501 h 1.20991 + 13 0.50189374124930 -3.78765459174283 1.42126407966143 h 1.20991 + 14 5.83633104863206 -0.02166597818162 -1.39986445462351 h 1.20991 + 15 4.46946191118391 2.15131251457341 0.75047664990785 h 1.20991 + 16 3.94771367528601 2.50243663892934 -2.54190410383553 h 1.20991 + 17 -5.21739669893371 3.05617020713755 0.31325765161923 h 1.20991 + 18 -7.05233367716351 0.22312214749948 -0.09063532253217 h 1.20991 + 19 -5.19593540392471 0.71724813101727 2.67809316744321 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +o1 -1.724588540 -1.208318368 -0.890369539 COSM 1 o o 0.000 +c2 0.954778823 -0.298091203 -0.425178415 COSM 1 c c 0.000 +c3 -0.282210699 0.557640583 -0.152294099 COSM 1 c c 0.000 +c4 1.141165515 -1.352676683 0.668630669 COSM 1 c c 0.000 +c5 2.195682413 0.590401749 -0.538373575 COSM 1 c c 0.000 +c6 -1.611100472 -0.147672969 -0.292981512 COSM 1 c c 0.000 +c7 -2.797353271 0.535585123 0.331555662 COSM 1 c c 0.000 +h8 0.802826112 -0.812525894 -1.383405673 COSM 1 h h 0.000 +h9 -0.330473484 1.402969865 -0.858501455 COSM 1 h h 0.000 +h10 -0.229531789 1.021262858 0.843763993 COSM 1 h h 0.000 +h11 2.013134553 -1.981781747 0.458459496 COSM 1 h h 0.000 +h12 1.301881659 -0.868524063 1.640360248 COSM 1 h h 0.000 +h13 0.265590755 -2.004340679 0.752100631 COSM 1 h h 0.000 +h14 3.088453673 -0.011465143 -0.740776436 COSM 1 h h 0.000 +h15 2.365137608 1.138425662 0.397135177 COSM 1 h h 0.000 +h16 2.089040306 1.324232564 -1.345117849 COSM 1 h h 0.000 +h17 -2.760927689 1.617255776 0.165768826 COSM 1 h h 0.000 +h18 -3.731934612 0.118071167 -0.047962152 COSM 1 h h 0.000 +h19 -2.749570860 0.379551401 1.417186004 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=-.9282168349916686E-11 + correction=.000000000000000 + total=-.9282168349916686E-11 +$cosmo_energy + Total energy [a.u.] = -23.0398892926 + Total energy + OC corr. [a.u.] = -23.0398892926 + Total energy corrected [a.u.] = -23.0398892926 + Dielectric energy [a.u.] = 0.0086791101 + Diel. energy + OC corr. 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a/DB/xtb/aceticacid.cosmo b/DB/xtb/aceticacid.cosmo new file mode 100644 index 0000000..f6a2b5c --- /dev/null +++ b/DB/xtb/aceticacid.cosmo @@ -0,0 +1,505 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=163.3146926407301 +$coord_rad +#atom x y z element radius [A] + 1 -1.50047382010723 2.39973510276194 0.00000000000000 o 1.83158 + 2 -2.81284831012951 -1.64108547448168 0.00000000000000 o 1.83158 + 3 1.66457410450689 -0.74025804917254 0.00000000000000 c 2.23908 + 4 -1.09259873533703 -0.11665760078507 0.00000000000000 c 2.23908 + 5 2.56435169349755 0.09230477729256 -1.66597031420981 h 1.20991 + 6 2.56435169349755 0.09230477729256 1.66597031420981 h 1.20991 + 7 1.92684408294458 -2.78184142676739 0.00000000000000 h 1.20991 + 8 -3.31420070887280 2.69549789385961 0.00000000000000 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +o1 -0.794016625 1.269885246 0.000000000 COSM 1 o o 0.000 +o2 -1.488495362 -0.868425115 0.000000000 COSM 1 o o 0.000 +c3 0.880854764 -0.391727726 0.000000000 COSM 1 c c 0.000 +c4 -0.578178405 -0.061732550 0.000000000 COSM 1 c c 0.000 +h5 1.356996603 0.048845589 -0.881593606 COSM 1 h h 0.000 +h6 1.356996603 0.048845589 0.881593606 COSM 1 h h 0.000 +h7 1.019642072 -1.472087224 0.000000000 COSM 1 h h 0.000 +h8 -1.753799650 1.426396190 0.000000000 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=-.1719111398373885E-11 + correction=.000000000000000 + total=-.1719111398373885E-11 +$cosmo_energy + Total energy [a.u.] = -14.4722253857 + Total energy + OC corr. [a.u.] = -14.4722253857 + Total energy corrected [a.u.] = -14.4722253857 + Dielectric energy [a.u.] = 0.0093577268 + Diel. energy + OC corr. 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0.000000000 -0.490476443 COSM 1 c c 0.000 +c3 0.000000000 0.000000000 0.954892079 COSM 1 c c 0.000 +h4 -0.514721303 0.891523448 -0.858519899 COSM 1 h h 0.000 +h5 -0.514721303 -0.891523448 -0.858519899 COSM 1 h h 0.000 +h6 1.029442606 0.000000000 -0.858519899 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=.2369743955238238E-10 + correction=.000000000000000 + total=.2369743955238238E-10 +$cosmo_energy + Total energy [a.u.] = -8.6993337414 + Total energy + OC corr. [a.u.] = -8.6993337414 + Total energy corrected [a.u.] = -8.6993337414 + Dielectric energy [a.u.] = 0.0044698112 + Diel. energy + OC corr. 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-2.72779516834337 0.00000000000000 c 2.23908 + 8 -4.76576311410189 -0.40737091299202 0.00000000000000 c 2.23908 + 9 4.83884254045106 1.69932865373873 0.00000000000000 c 2.23908 + 10 0.28694356081676 3.52855411429758 0.00000000000000 h 1.20991 + 11 0.10294984758406 -4.59716117633090 0.00000000000000 h 1.20991 + 12 -4.35920232532202 3.64181569767994 0.00000000000000 h 1.20991 + 13 -4.58814146115370 -4.47603027946064 0.00000000000000 h 1.20991 + 14 -6.81810141603838 -0.34930251756271 0.00000000000000 h 1.20991 + 15 4.38550576698398 2.84221493183565 -1.66605431696870 h 1.20991 + 16 6.84978666760381 1.24735174416436 0.00000000000000 h 1.20991 + 17 4.38550576698398 2.84221493183565 1.66605431696870 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +o1 2.323059689 -1.467274463 0.000000000 COSM 1 o o 0.000 +c2 0.271786479 -0.294726556 0.000000000 COSM 1 c c 0.000 +c3 -0.401711129 0.933779039 0.000000000 COSM 1 c c 0.000 +c4 -0.471845829 -1.483150958 0.000000000 COSM 1 c c 0.000 +c5 1.761032563 -0.376035027 0.000000000 COSM 1 c c 0.000 +c6 -1.792092739 0.970852175 0.000000000 COSM 1 c c 0.000 +c7 -1.858679826 -1.443487173 0.000000000 COSM 1 c c 0.000 +c8 -2.521933467 -0.215571424 0.000000000 COSM 1 c c 0.000 +c9 2.560605437 0.899246081 0.000000000 COSM 1 c c 0.000 +h10 0.151844007 1.867230598 0.000000000 COSM 1 h h 0.000 +h11 0.054478718 -2.432713155 0.000000000 COSM 1 h h 0.000 +h12 -2.306790742 1.927166052 0.000000000 COSM 1 h h 0.000 +h13 -2.427940127 -2.368613439 0.000000000 COSM 1 h h 0.000 +h14 -3.607984226 -0.184842949 0.000000000 COSM 1 h h 0.000 +h15 2.320709925 1.504035510 -0.881638058 COSM 1 h h 0.000 +h16 3.624751340 0.660070178 0.000000000 COSM 1 h h 0.000 +h17 2.320709925 1.504035510 0.881638058 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=.1084633316321415E-10 + correction=.000000000000000 + total=.1084633316321415E-10 +$cosmo_energy + Total energy [a.u.] = -25.2579214035 + Total energy + OC corr. [a.u.] = -25.2579214035 + Total energy corrected [a.u.] = -25.2579214035 + Dielectric energy [a.u.] = 0.0088521145 + Diel. energy + OC corr. [a.u.] = 0.0088521145 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 7.851127820 -2.772746628 0.000000000 -0.001568984 0.161385165 -0.009721984 -0.108933836 + 2 1 4.389946176 -6.233928272 0.000000000 -0.001614115 0.161385165 -0.010001630 -0.123503771 + 3 1 4.389946176 -2.772746628 3.461181644 -0.001657061 0.161385165 -0.010267741 -0.093188979 + 4 1 4.389946176 -2.772746628 -3.461181644 -0.001657061 0.161385165 -0.010267741 -0.093188979 + 5 1 6.388260330 -4.771060782 1.998314154 -0.004061867 0.412866318 -0.009838213 -0.122863120 + 6 1 2.391632022 -4.771060782 1.998314154 -0.004438489 0.412866318 -0.010750427 -0.098668500 + 7 1 6.388260330 -4.771060782 -1.998314154 -0.004061867 0.412866318 -0.009838213 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3.291766454 2.842214932 3.673870179 0.000926966 0.178345189 0.005197596 0.047840766 + 810 17 2.377689905 2.842214932 2.759793630 0.000600272 0.178345189 0.003365786 0.058049981 + 811 17 4.385505767 3.935954245 3.673870179 0.000885566 0.178345189 0.004965458 0.049793587 + 812 17 4.385505767 1.748475619 3.673870179 0.000259280 0.178345189 0.001453811 0.031210460 + 813 17 4.385505767 4.850030793 2.759793630 0.000874848 0.178345189 0.004905364 0.056433309 diff --git a/DB/xtb/aniline.cosmo b/DB/xtb/aniline.cosmo new file mode 100644 index 0000000..c9c5bb7 --- /dev/null +++ b/DB/xtb/aniline.cosmo @@ -0,0 +1,748 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=277.7284650574144 +$coord_rad +#atom x y z element radius [A] + 1 0.00000000000000 0.00000000000000 -4.32965337701126 n 2.21581 + 2 0.00000000000000 0.00000000000000 -1.74127221024035 c 2.23908 + 3 2.28608273875914 0.00000000000000 -0.37751311497321 c 2.23908 + 4 -2.28608273875914 0.00000000000000 -0.37751311497321 c 2.23908 + 5 2.26792936240133 0.00000000000000 2.24778930405630 c 2.23908 + 6 -2.26792936240133 0.00000000000000 2.24778930405630 c 2.23908 + 7 0.00000000000000 0.00000000000000 3.59342442847173 c 2.23908 + 8 4.06990030589380 0.00000000000000 -1.39892210118177 h 1.20991 + 9 -4.06990030589380 0.00000000000000 -1.39892210118177 h 1.20991 + 10 4.05862689894925 0.00000000000000 3.25559480147019 h 1.20991 + 11 -4.05862689894925 0.00000000000000 3.25559480147019 h 1.20991 + 12 0.00000000000000 0.00000000000000 5.64506191720682 h 1.20991 + 13 -1.62755997566872 0.00000000000000 -5.30736259067000 h 1.20991 + 14 1.62755997566872 0.00000000000000 -5.30736259067000 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +n1 0.000000000 0.000000000 -2.291154111 COSM 1 n n 0.000 +c2 0.000000000 0.000000000 -0.921441657 COSM 1 c c 0.000 +c3 1.209743000 0.000000000 -0.199771356 COSM 1 c c 0.000 +c4 -1.209743000 0.000000000 -0.199771356 COSM 1 c c 0.000 +c5 1.200136646 0.000000000 1.189478985 COSM 1 c c 0.000 +c6 -1.200136646 0.000000000 1.189478985 COSM 1 c c 0.000 +c7 0.000000000 0.000000000 1.901558493 COSM 1 c c 0.000 +h8 2.153698692 0.000000000 -0.740277764 COSM 1 h h 0.000 +h9 -2.153698692 0.000000000 -0.740277764 COSM 1 h h 0.000 +h10 2.147733062 0.000000000 1.722786737 COSM 1 h h 0.000 +h11 -2.147733062 0.000000000 1.722786737 COSM 1 h h 0.000 +h12 0.000000000 0.000000000 2.987238398 COSM 1 h h 0.000 +h13 -0.861267728 0.000000000 -2.808535594 COSM 1 h h 0.000 +h14 0.861267728 0.000000000 -2.808535594 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=-.9604666102161138E-11 + correction=.000000000000000 + total=-.9604666102161138E-11 +$cosmo_energy + Total energy [a.u.] = -19.3248509616 + Total energy + OC corr. [a.u.] = -19.3248509616 + Total energy corrected [a.u.] = -19.3248509616 + Dielectric energy [a.u.] = 0.0028679884 + Diel. energy + OC corr. [a.u.] = 0.0028679884 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 4.187282417 0.000000000 -4.329653377 0.000378083 0.236199696 0.001600691 0.044715022 + 2 1 -4.187282417 0.000000000 -4.329653377 0.000378083 0.236199696 0.001600691 0.044715022 + 3 1 0.000000000 4.187282417 -4.329653377 -0.000193769 0.236199696 -0.000820359 0.009433394 + 4 1 0.000000000 -4.187282417 -4.329653377 -0.000193769 0.236199696 -0.000820359 0.009433394 + 5 1 0.000000000 0.000000000 -8.516935794 0.000696201 0.236199696 0.002947509 0.055457146 + 6 1 2.417528630 2.417528630 -6.747182007 0.001779394 0.604261852 0.002944739 0.050340922 + 7 1 -2.417528630 2.417528630 -6.747182007 0.001779394 0.604261852 0.002944739 0.050340922 + 8 1 2.417528630 -2.417528630 -6.747182007 0.001779394 0.604261852 0.002944739 0.050340922 + 9 1 -2.417528630 -2.417528630 -6.747182007 0.001779394 0.604261852 0.002944739 0.050340922 + 10 1 0.775131445 0.775131445 -8.370900279 0.001563632 0.506654336 0.003086192 0.055915349 + 11 1 -0.775131445 0.775131445 -8.370900279 0.001563632 0.506654336 0.003086192 0.055915349 + 12 1 0.775131445 -0.775131445 -8.370900279 0.001563632 0.506654336 0.003086192 0.055915349 + 13 1 -0.775131445 -0.775131445 -8.370900279 0.001563632 0.506654336 0.003086192 0.055915349 + 14 1 0.775131445 4.041246902 -3.554521932 -0.000762120 0.506654336 -0.001504220 0.003120923 + 15 1 -0.775131445 4.041246902 -3.554521932 -0.000762120 0.506654336 -0.001504220 0.003120923 + 16 1 0.775131445 -4.041246902 -3.554521932 -0.000762120 0.506654336 -0.001504220 0.003120923 + 17 1 -0.775131445 -4.041246902 -3.554521932 -0.000762120 0.506654336 -0.001504220 0.003120923 + 18 1 0.775131445 4.041246902 -5.104784822 -0.000160680 0.506654336 -0.000317140 0.017410853 + 19 1 -0.775131445 4.041246902 -5.104784822 -0.000160680 0.506654336 -0.000317140 0.017410853 + 20 1 0.775131445 -4.041246902 -5.104784822 -0.000160680 0.506654336 -0.000317140 0.017410853 + 21 1 -0.775131445 -4.041246902 -5.104784822 -0.000160680 0.506654336 -0.000317140 0.017410853 + 22 1 4.041246902 0.775131445 -3.554521932 0.000136263 0.506654336 0.000268947 0.029200102 + 23 1 -4.041246902 0.775131445 -3.554521932 0.000136263 0.506654336 0.000268947 0.029200102 + 24 1 4.041246902 -0.775131445 -3.554521932 0.000136263 0.506654336 0.000268947 0.029200102 + 25 1 -4.041246902 -0.775131445 -3.554521932 0.000136263 0.506654336 0.000268947 0.029200102 + 26 1 4.041246902 0.775131445 -5.104784822 0.000584781 0.506654336 0.001154200 0.056547432 + 27 1 -4.041246902 0.775131445 -5.104784822 0.000584781 0.506654336 0.001154200 0.056547432 + 28 1 4.041246902 -0.775131445 -5.104784822 0.000584781 0.506654336 0.001154200 0.056547432 + 29 1 -4.041246902 -0.775131445 -5.104784822 0.000584781 0.506654336 0.001154200 0.056547432 + 30 1 2.890987916 2.890987916 -3.425379206 -0.000455854 0.613459747 -0.000743087 0.010924861 + 31 1 -2.890987916 2.890987916 -3.425379206 -0.000455854 0.613459747 -0.000743087 0.010924861 + 32 1 2.890987916 -2.890987916 -3.425379206 -0.000455854 0.613459747 -0.000743087 0.010924861 + 33 1 -2.890987916 -2.890987916 -3.425379206 -0.000455854 0.613459747 -0.000743087 0.010924861 + 34 1 2.890987916 2.890987916 -5.233927548 0.001257334 0.613459747 0.002049579 0.034223081 + 35 1 -2.890987916 2.890987916 -5.233927548 0.001257334 0.613459747 0.002049579 0.034223081 + 36 1 2.890987916 -2.890987916 -5.233927548 0.001257334 0.613459747 0.002049579 0.034223081 + 37 1 -2.890987916 -2.890987916 -5.233927548 0.001257334 0.613459747 0.002049579 0.034223081 + 38 1 2.890987916 0.904274171 -7.220641293 0.000804677 0.613459747 0.001311702 0.071491465 + 39 1 -2.890987916 0.904274171 -7.220641293 0.000804677 0.613459747 0.001311702 0.071491465 + 40 1 2.890987916 -0.904274171 -7.220641293 0.000804677 0.613459747 0.001311702 0.071491465 + 41 1 -2.890987916 -0.904274171 -7.220641293 0.000804677 0.613459747 0.001311702 0.071491465 + 42 1 0.904274171 2.890987916 -7.220641293 0.000942086 0.613459747 0.001535693 0.040706737 + 43 1 -0.904274171 2.890987916 -7.220641293 0.000942086 0.613459747 0.001535693 0.040706737 + 44 1 0.904274171 -2.890987916 -7.220641293 0.000942086 0.613459747 0.001535693 0.040706737 + 45 1 -0.904274171 -2.890987916 -7.220641293 0.000942086 0.613459747 0.001535693 0.040706737 + 46 1 1.656863573 1.656863573 -7.799947347 0.001913067 0.592029067 0.003231374 0.056050694 + 47 1 -1.656863573 1.656863573 -7.799947347 0.001913067 0.592029067 0.003231374 0.056050694 + 48 1 1.656863573 -1.656863573 -7.799947347 0.001913067 0.592029067 0.003231374 0.056050694 + 49 1 -1.656863573 -1.656863573 -7.799947347 0.001913067 0.592029067 0.003231374 0.056050694 + 50 1 1.656863573 3.470293970 -2.672789804 -0.001173727 0.592029067 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14 2.532261381 0.904701405 -7.202255979 0.001486021 0.176514367 0.008418696 0.079297998 + 668 14 2.532261381 -0.904701405 -7.202255979 0.001486021 0.176514367 0.008418696 0.079297998 + 669 14 2.532261381 1.894893389 -6.212063996 0.000553057 0.176514367 0.003133214 0.069564577 + 670 14 2.532261381 -1.894893389 -6.212063996 0.000553057 0.176514367 0.003133214 0.069564577 + 671 14 3.522453364 0.904701405 -4.402661186 0.000437466 0.176514367 0.002478362 0.057106906 + 672 14 3.522453364 -0.904701405 -4.402661186 0.000437466 0.176514367 0.002478362 0.057106906 + 673 14 3.522453364 0.904701405 -6.212063996 0.001761605 0.176514367 0.009979952 0.074543841 + 674 14 3.522453364 -0.904701405 -6.212063996 0.001761605 0.176514367 0.009979952 0.074543841 + 675 14 2.721299289 2.007815862 -5.307362591 0.000111507 0.178345189 0.000625231 0.060349184 + 676 14 2.721299289 -2.007815862 -5.307362591 0.000111507 0.178345189 0.000625231 0.060349184 + 677 14 3.635375837 1.093739313 -5.307362591 0.001507992 0.178345189 0.008455469 0.067299651 + 678 14 3.635375837 -1.093739313 -5.307362591 0.001507992 0.178345189 0.008455469 0.067299651 + 679 14 2.721299289 0.000000000 -7.315178452 0.001692607 0.178345189 0.009490624 0.080728460 + 680 14 3.635375837 0.000000000 -4.213623277 0.000315974 0.178345189 0.001771701 0.056367140 + 681 14 3.635375837 0.000000000 -6.401101904 0.001786612 0.178345189 0.010017721 0.076546363 + 682 14 1.627559976 1.093739313 -7.315178452 0.000217764 0.178345189 0.001221026 0.078937818 + 683 14 1.627559976 -1.093739313 -7.315178452 0.000217764 0.178345189 0.001221026 0.078937818 diff --git a/DB/xtb/anisole.cosmo b/DB/xtb/anisole.cosmo new file mode 100644 index 0000000..d858e75 --- /dev/null +++ b/DB/xtb/anisole.cosmo @@ -0,0 +1,839 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=301.0627838985023 +$coord_rad +#atom x y z element radius [A] + 1 3.19366258806115 -1.50845216926665 0.00000000000000 o 1.83158 + 2 0.71995754552968 -0.78020505539638 0.00000000000000 c 2.23908 + 3 -0.09145721345324 1.73268672584950 0.00000000000000 c 2.23908 + 4 -1.05161336902248 -2.74662972396274 0.00000000000000 c 2.23908 + 5 -2.67810754019512 2.25001001128612 0.00000000000000 c 2.23908 + 6 -3.61478276360204 -2.19432052652328 0.00000000000000 c 2.23908 + 7 -4.44973841308608 0.30949999348974 0.00000000000000 c 2.23908 + 8 5.08090924204581 0.43749272126319 0.00000000000000 c 2.23908 + 9 1.24672038098208 3.28340296822873 0.00000000000000 h 1.20991 + 10 -0.38471191866822 -4.68840879430559 0.00000000000000 h 1.20991 + 11 -3.29712063906518 4.20815412141439 0.00000000000000 h 1.20991 + 12 -4.97432518964113 -3.73356989261791 0.00000000000000 h 1.20991 + 13 -6.45699528422522 0.73459274964822 0.00000000000000 h 1.20991 + 14 4.93205989373098 1.61970682536169 1.69540936577583 h 1.20991 + 15 4.93205989373098 1.61970682536169 -1.69540936577583 h 1.20991 + 16 6.89348278687809 -0.54366677983075 0.00000000000000 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +o1 1.690013618 -0.798238586 0.000000000 COSM 1 o o 0.000 +c2 0.380985161 -0.412866773 0.000000000 COSM 1 c c 0.000 +c3 -0.048397078 0.916898414 0.000000000 COSM 1 c c 0.000 +c4 -0.556489881 -1.453453992 0.000000000 COSM 1 c c 0.000 +c5 -1.417193610 1.190654133 0.000000000 COSM 1 c c 0.000 +c6 -1.912860838 -1.161184524 0.000000000 COSM 1 c c 0.000 +c7 -2.354700381 0.163780359 0.000000000 COSM 1 c c 0.000 +c8 2.688701631 0.231511200 0.000000000 COSM 1 c c 0.000 +h9 0.659736075 1.737502186 0.000000000 COSM 1 h h 0.000 +h10 -0.203580799 -2.480999320 0.000000000 COSM 1 h h 0.000 +h11 -1.744761266 2.226859468 0.000000000 COSM 1 h h 0.000 +h12 -2.632299774 -1.975720286 0.000000000 COSM 1 h h 0.000 +h13 -3.416895072 0.388729778 0.000000000 COSM 1 h h 0.000 +h14 2.609933941 0.857112020 0.897172083 COSM 1 h h 0.000 +h15 2.609933941 0.857112020 -0.897172083 COSM 1 h h 0.000 +h16 3.647874333 -0.287696097 0.000000000 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=.9280642376016494E-11 + correction=.000000000000000 + total=.9280642376016494E-11 +$cosmo_energy + Total energy [a.u.] = -23.1193954769 + Total energy + OC corr. [a.u.] = -23.1193954769 + Total energy corrected [a.u.] = -23.1193954769 + Dielectric energy [a.u.] = 0.0024338788 + Diel. energy + OC corr. [a.u.] = 0.0024338788 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 3.193662588 -4.969633813 0.000000000 -0.001065726 0.161385165 -0.006603616 -0.062640490 + 2 1 3.193662588 -1.508452169 3.461181644 -0.001127953 0.161385165 -0.006989199 -0.044247339 + 3 1 3.193662588 -1.508452169 -3.461181644 -0.001127953 0.161385165 -0.006989199 -0.044247339 + 4 1 5.191976742 -3.506766323 1.998314154 -0.002766872 0.412866318 -0.006701617 -0.050018566 + 5 1 5.191976742 -3.506766323 -1.998314154 -0.002766872 0.412866318 -0.006701617 -0.050018566 + 6 1 3.834381427 -0.867733330 3.340469595 -0.001099512 0.346175271 -0.003176173 -0.032438768 + 7 1 2.552943749 -0.867733330 3.340469595 -0.001297757 0.346175271 -0.003748843 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0.747467414 -0.002763405 0.419150847 -0.006592866 -0.049518306 + 19 1 5.583335247 -3.898124829 -0.747467414 -0.002763405 0.419150847 -0.006592866 -0.049518306 + 20 1 5.583335247 -2.255919584 2.389672659 -0.000435841 0.419150847 -0.001039819 -0.032516984 + 21 1 5.583335247 -2.255919584 -2.389672659 -0.000435841 0.419150847 -0.001039819 -0.032516984 + 22 1 3.941130003 -3.898124829 2.389672659 -0.002779944 0.419150847 -0.006632323 -0.058699301 + 23 1 2.446195174 -3.898124829 2.389672659 -0.002932827 0.419150847 -0.006997068 -0.059727857 + 24 1 3.941130003 -3.898124829 -2.389672659 -0.002779944 0.419150847 -0.006632323 -0.058699301 + 25 1 2.446195174 -3.898124829 -2.389672659 -0.002932827 0.419150847 -0.006997068 -0.059727857 + 26 1 4.563215729 -2.878005310 2.868523446 -0.002744465 0.404508178 -0.006784697 -0.049538270 + 27 1 1.824109447 -2.878005310 2.868523446 -0.000757574 0.404508178 -0.001872827 -0.054818733 + 28 1 4.563215729 -2.878005310 -2.868523446 -0.002744465 0.404508178 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2.007815862 0.000134837 0.178345189 0.000756043 0.035371289 + 764 16 7.987222100 -0.543666780 -2.007815862 0.000134837 0.178345189 0.000756043 0.035371289 + 765 16 8.901298649 -0.543666780 1.093739313 0.000637391 0.178345189 0.003573918 0.037847978 + 766 16 8.901298649 -0.543666780 -1.093739313 0.000637391 0.178345189 0.003573918 0.037847978 + 767 16 6.893482787 -1.637406093 2.007815862 0.000000106 0.178345189 0.000000592 0.012140664 + 768 16 6.893482787 -1.637406093 -2.007815862 0.000000106 0.178345189 0.000000592 0.012140664 + 769 16 6.893482787 -2.551482641 1.093739313 0.000098179 0.178345189 0.000550499 -0.001029436 + 770 16 6.893482787 -2.551482641 -1.093739313 0.000098179 0.178345189 0.000550499 -0.001029436 diff --git a/DB/xtb/benzene.cosmo b/DB/xtb/benzene.cosmo new file mode 100644 index 0000000..9118f59 --- /dev/null +++ b/DB/xtb/benzene.cosmo @@ -0,0 +1,673 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=250.2069236178383 +$coord_rad +#atom x y z element radius [A] + 1 -2.28152240126956 -1.31723757253515 0.00000000000000 c 2.23908 + 2 -2.28152240126956 1.31723757253515 0.00000000000000 c 2.23908 + 3 0.00000000000000 -2.63447514507028 0.00000000000000 c 2.23908 + 4 0.00000000000000 2.63447514507028 0.00000000000000 c 2.23908 + 5 2.28152240126956 -1.31723757253515 0.00000000000000 c 2.23908 + 6 2.28152240126956 1.31723757253515 0.00000000000000 c 2.23908 + 7 -4.06011318964417 -2.34410744298141 0.00000000000000 h 1.20991 + 8 -4.06011318964417 2.34410744298141 0.00000000000000 h 1.20991 + 9 0.00000000000000 -4.68821488596283 0.00000000000000 h 1.20991 + 10 0.00000000000000 4.68821488596283 0.00000000000000 h 1.20991 + 11 4.06011318964417 -2.34410744298141 0.00000000000000 h 1.20991 + 12 4.06011318964417 2.34410744298141 0.00000000000000 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +c1 -1.207329773 -0.697052169 0.000000000 COSM 1 c c 0.000 +c2 -1.207329773 0.697052169 0.000000000 COSM 1 c c 0.000 +c3 0.000000000 -1.394104339 0.000000000 COSM 1 c c 0.000 +c4 0.000000000 1.394104339 0.000000000 COSM 1 c c 0.000 +c5 1.207329773 -0.697052169 0.000000000 COSM 1 c c 0.000 +c6 1.207329773 0.697052169 0.000000000 COSM 1 c c 0.000 +h7 -2.148519573 -1.240448354 0.000000000 COSM 1 h h 0.000 +h8 -2.148519573 1.240448354 0.000000000 COSM 1 h h 0.000 +h9 0.000000000 -2.480896708 0.000000000 COSM 1 h h 0.000 +h10 0.000000000 2.480896708 0.000000000 COSM 1 h h 0.000 +h11 2.148519573 -1.240448354 0.000000000 COSM 1 h h 0.000 +h12 2.148519573 1.240448354 0.000000000 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=-.5543618786674892E-11 + correction=.000000000000000 + total=-.5543618786674892E-11 +$cosmo_energy + Total energy [a.u.] = -15.8837729706 + Total energy + OC corr. [a.u.] = -15.8837729706 + Total energy corrected [a.u.] = -15.8837729706 + Dielectric energy [a.u.] = 0.0002275654 + Diel. energy + OC corr. [a.u.] = 0.0002275654 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 -6.512769451 -1.317237573 0.000000000 0.000037409 0.241185721 0.000155103 0.005591038 + 2 1 -2.281522401 -5.548484622 0.000000000 0.000006788 0.241185721 0.000028142 0.005305061 + 3 1 -2.281522401 -1.317237573 4.231247049 -0.000196058 0.241185721 -0.000812893 -0.010396161 + 4 1 -2.281522401 -1.317237573 -4.231247049 -0.000196058 0.241185721 -0.000812893 -0.010396161 + 5 1 -4.724434024 1.125674050 2.442911623 -0.000000820 0.617017436 -0.000001330 -0.002337332 + 6 1 -4.724434024 -3.760149196 2.442911623 0.000112333 0.617017436 0.000182058 0.002273339 + 7 1 -4.724434024 1.125674050 -2.442911623 -0.000000820 0.617017436 -0.000001330 -0.002337332 + 8 1 -4.724434024 -3.760149196 -2.442911623 0.000112333 0.617017436 0.000182058 0.002273339 + 9 1 -1.498252415 -0.533967587 4.083678226 -0.000516965 0.517349488 -0.000999257 -0.014078326 + 10 1 -3.064792387 -0.533967587 4.083678226 -0.000359228 0.517349488 -0.000694363 -0.009305518 + 11 1 -1.498252415 -2.100507558 4.083678226 -0.000395686 0.517349488 -0.000764832 -0.011189268 + 12 1 -3.064792387 -2.100507558 4.083678226 -0.000312362 0.517349488 -0.000603774 -0.007019574 + 13 1 -1.498252415 -0.533967587 -4.083678226 -0.000516965 0.517349488 -0.000999257 -0.014078326 + 14 1 -3.064792387 -0.533967587 -4.083678226 -0.000359228 0.517349488 -0.000694363 -0.009305518 + 15 1 -1.498252415 -2.100507558 -4.083678226 -0.000395686 0.517349488 -0.000764832 -0.011189268 + 16 1 -3.064792387 -2.100507558 -4.083678226 -0.000312362 0.517349488 -0.000603774 -0.007019574 + 17 1 -3.064792387 -5.400915798 0.783269986 0.000103551 0.517349488 0.000200158 0.003265478 + 18 1 -3.064792387 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0.48494294198942 c 2.23908 + 3 3.80286766178003 0.00838014592634 0.90741491152220 c 2.23908 + 4 -0.37168416824621 2.23314089006662 0.34436314606302 c 2.23908 + 5 -0.28223317896191 -2.31357962257056 0.13395575067647 c 2.23908 + 6 -2.96128978184412 2.20734386139728 -0.13832210588145 c 2.23908 + 7 -2.86607966284542 -2.34512356734499 -0.34769233227280 c 2.23908 + 8 -4.21165585672453 -0.08166444750762 -0.48562271675504 c 2.23908 + 9 4.38350033928269 1.82795987124377 1.72348156542426 h 1.20991 + 10 4.36249139326701 -1.49825735611381 2.20976496901021 h 1.20991 + 11 0.60223101187688 4.02266524188435 0.62047542633166 h 1.20991 + 12 0.76417728650711 -4.07958543858318 0.24755779279716 h 1.20991 + 13 -4.00173219322761 3.97479697863062 -0.23809814185295 h 1.20991 + 14 -3.83868531102642 -4.13536682461168 -0.60510790325271 h 1.20991 + 15 -6.23120034686808 -0.10625022437996 -0.85545772041466 h 1.20991 + 16 4.68188189207134 0.78946243963342 -2.60767758896792 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +o1 2.740174608 -0.254532777 -0.737661456 COSM 1 o o 0.000 +c2 0.523479001 -0.012131258 0.256620777 COSM 1 c c 0.000 +c3 2.012391089 0.004434583 0.480183337 COSM 1 c c 0.000 +c4 -0.196686810 1.181727377 0.182229146 COSM 1 c c 0.000 +c5 -0.149351380 -1.224293725 0.070886337 COSM 1 c c 0.000 +c6 -1.567047213 1.168076176 -0.073196913 COSM 1 c c 0.000 +c7 -1.516664183 -1.240986064 -0.183990876 COSM 1 c c 0.000 +c8 -2.228712506 -0.043214969 -0.256980499 COSM 1 c c 0.000 +h9 2.319648699 0.967314796 0.912027252 COSM 1 h h 0.000 +h10 2.308531242 -0.792843722 1.169357372 COSM 1 h h 0.000 +h11 0.318686957 2.128702971 0.328341486 COSM 1 h h 0.000 +h12 0.404385243 -2.158823844 0.131001954 COSM 1 h h 0.000 +h13 -2.117625677 2.103372174 -0.125996122 COSM 1 h h 0.000 +h14 -2.031344975 -2.188342085 -0.320209342 COSM 1 h h 0.000 +h15 -3.297409526 -0.056225203 -0.452688773 COSM 1 h h 0.000 +h16 2.477545431 0.417765571 -1.379923681 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=-.3022122482820855E-12 + correction=.000000000000000 + total=-.3022122482820855E-12 +$cosmo_energy + Total energy [a.u.] = -23.1141449724 + Total energy + OC corr. [a.u.] = -23.1141449724 + Total energy corrected [a.u.] = -23.1141449724 + Dielectric energy [a.u.] = 0.0043507803 + Diel. energy + OC corr. [a.u.] = 0.0043507803 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 8.639360706 -0.480997194 -1.393977994 -0.001337471 0.161385165 -0.008287445 -0.072851541 + 2 1 5.178179062 2.980184450 -1.393977994 -0.000823092 0.161385165 -0.005100171 0.038100463 + 3 1 5.178179062 -3.942178838 -1.393977994 -0.001558895 0.161385165 -0.009659472 -0.081310752 + 4 1 5.178179062 -0.480997194 -4.855159639 -0.000515054 0.161385165 -0.003191457 0.006900920 + 5 1 7.176493216 1.517316960 0.604336160 -0.001107598 0.412866318 -0.002682703 -0.040781913 + 6 1 7.176493216 -2.479311348 0.604336160 -0.004053502 0.412866318 -0.009817952 -0.077025514 + 7 1 7.176493216 1.517316960 -3.392292148 -0.001121186 0.412866318 -0.002715615 0.003916954 + 8 1 3.179864908 1.517316960 -3.392292148 -0.000001242 0.412866318 -0.000003008 0.111254985 + 9 1 7.176493216 -2.479311348 -3.392292148 -0.003474096 0.412866318 -0.008414578 -0.074611808 + 10 1 3.179864908 -2.479311348 -3.392292148 -0.002981493 0.412866318 -0.007221449 -0.050737779 + 11 1 5.818897901 0.159721645 -4.734447589 -0.001206487 0.346175271 -0.003485190 0.019388727 + 12 1 4.537460223 0.159721645 -4.734447589 -0.001825303 0.346175271 -0.005272771 0.049093704 + 13 1 5.818897901 -1.121716033 -4.734447589 -0.001212177 0.346175271 -0.003501627 -0.026194536 + 14 1 4.537460223 -1.121716033 -4.734447589 -0.001026335 0.346175271 -0.002964784 -0.010918094 + 15 1 5.818897901 2.859472400 -0.753259155 -0.001233501 0.346175271 -0.003563226 0.007878184 + 16 1 5.818897901 -3.821466789 -0.753259155 -0.003536202 0.346175271 -0.010215061 -0.082788405 + 17 1 4.537460223 -3.821466789 -0.753259155 -0.003543236 0.346175271 -0.010235382 -0.074236156 + 18 1 5.818897901 2.859472400 -2.034696834 -0.001663816 0.346175271 -0.004806281 0.041174378 + 19 1 4.537460223 2.859472400 -2.034696834 -0.002140107 0.346175271 -0.006182148 0.076445623 + 20 1 5.818897901 -3.821466789 -2.034696834 -0.003121755 0.346175271 -0.009017847 -0.084144923 + 21 1 4.537460223 -3.821466789 -2.034696834 -0.003078840 0.346175271 -0.008893875 -0.077273238 + 22 1 8.518648656 0.159721645 -0.753259155 -0.002952143 0.346175271 -0.008527884 -0.067936427 + 23 1 8.518648656 -1.121716033 -0.753259155 -0.003008722 0.346175271 -0.008691325 -0.079565326 + 24 1 8.518648656 0.159721645 -2.034696834 -0.002660517 0.346175271 -0.007685461 -0.061189070 + 25 1 8.518648656 -1.121716033 -2.034696834 -0.002881369 0.346175271 -0.008323439 -0.075634822 + 26 1 7.567851721 1.908675465 -0.646510580 -0.003015309 0.419150847 -0.007193851 -0.037600909 + 27 1 7.567851721 -2.870669854 -0.646510580 -0.004082880 0.419150847 -0.009740838 -0.086727764 + 28 1 7.567851721 1.908675465 -2.141445409 -0.001507597 0.419150847 -0.003596788 -0.019806279 + 29 1 7.567851721 -2.870669854 -2.141445409 -0.003644256 0.419150847 -0.008694379 -0.085515630 + 30 1 2.788506403 -2.870669854 -2.141445409 -0.002511369 0.419150847 -0.005991563 -0.059634098 + 31 1 7.567851721 0.266470220 0.995694665 -0.001670010 0.419150847 -0.003984271 -0.057727090 + 32 1 7.567851721 -1.228464609 0.995694665 -0.003439487 0.419150847 -0.008205844 -0.069686482 + 33 1 7.567851721 0.266470220 -3.783650654 -0.001596097 0.419150847 -0.003807930 -0.029493534 + 34 1 2.788506403 0.266470220 -3.783650654 -0.002264917 0.419150847 -0.005403584 0.045263337 + 35 1 7.567851721 -1.228464609 -3.783650654 -0.002931579 0.419150847 -0.006994090 -0.057993519 + 36 1 2.788506403 -1.228464609 -3.783650654 -0.001675818 0.419150847 -0.003998127 -0.016966515 + 37 1 5.925646476 -2.870669854 0.995694665 -0.000331189 0.419150847 -0.000790142 -0.061243545 + 38 1 5.925646476 1.908675465 -3.783650654 -0.001245026 0.419150847 -0.002970352 0.075778108 + 39 1 5.925646476 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calculation +!DATE +br1 0.000000000 0.000000000 3.223808299 COSM 1 br br 0.000 +c2 0.000000000 0.000000000 1.300621465 COSM 1 c c 0.000 +c3 1.216289643 0.000000000 0.629976818 COSM 1 c c 0.000 +c4 -1.216289643 0.000000000 0.629976818 COSM 1 c c 0.000 +c5 1.205340449 0.000000000 -0.763777971 COSM 1 c c 0.000 +c6 -1.205340449 0.000000000 -0.763777971 COSM 1 c c 0.000 +c7 0.000000000 0.000000000 -1.461447472 COSM 1 c c 0.000 +h8 2.153464762 0.000000000 1.176590547 COSM 1 h h 0.000 +h9 -2.153464762 0.000000000 1.176590547 COSM 1 h h 0.000 +h10 2.149813887 0.000000000 -1.300143981 COSM 1 h h 0.000 +h11 -2.149813887 0.000000000 -1.300143981 COSM 1 h h 0.000 +h12 0.000000000 0.000000000 -2.547280228 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=.1897631601551278E-11 + correction=.000000000000000 + total=.1897631601551278E-11 +$cosmo_energy + Total energy [a.u.] = -19.4666293673 + Total energy + OC corr. [a.u.] = -19.4666293673 + Total energy corrected [a.u.] = -19.4666293673 + Dielectric energy [a.u.] = 0.0032370495 + Diel. energy + OC corr. [a.u.] = 0.0032370495 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 4.081808050 0.000000000 6.092114198 -0.000792561 0.224450193 -0.003531123 -0.040573715 + 2 1 -4.081808050 0.000000000 6.092114198 -0.000792561 0.224450193 -0.003531123 -0.040573715 + 3 1 0.000000000 4.081808050 6.092114198 -0.000797062 0.224450193 -0.003551176 -0.048534564 + 4 1 0.000000000 -4.081808050 6.092114198 -0.000797062 0.224450193 -0.003551176 -0.048534564 + 5 1 0.000000000 0.000000000 10.173922248 -0.000849815 0.224450193 -0.003786206 -0.061592994 + 6 1 2.356632977 2.356632977 8.448747174 -0.002135511 0.574203488 -0.003719083 -0.056512286 + 7 1 -2.356632977 2.356632977 8.448747174 -0.002135511 0.574203488 -0.003719083 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0.045764464 + 621 12 0.000000000 -1.093739313 -6.821477408 0.000571847 0.178345189 0.003206408 0.045764464 + 622 12 0.000000000 2.007815862 -5.907400860 0.000193041 0.178345189 0.001082399 0.044383303 + 623 12 0.000000000 -2.007815862 -5.907400860 0.000193041 0.178345189 0.001082399 0.044383303 diff --git a/DB/xtb/bromoethane.cosmo b/DB/xtb/bromoethane.cosmo new file mode 100644 index 0000000..d6a26df --- /dev/null +++ b/DB/xtb/bromoethane.cosmo @@ -0,0 +1,498 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=166.3672544145292 +$coord_rad +#atom x y z element radius [A] + 1 4.23128770135575 0.55890947774410 0.00000000000000 br 2.16000 + 2 0.80664364514983 -1.06838435082009 0.00000000000000 c 2.23908 + 3 -1.25290962985371 0.89781156418785 0.00000000000000 c 2.23908 + 4 0.81118820710418 -2.24263347103282 -1.69080956061616 h 1.20991 + 5 0.81118820710418 -2.24263347103282 1.69080956061616 h 1.20991 + 6 -3.07737347753660 -0.08775325411372 0.00000000000000 h 1.20991 + 7 -1.16491784037626 2.09234175253376 1.68299525077168 h 1.20991 + 8 -1.16491784037626 2.09234175253376 -1.68299525077168 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +br1 2.239101232 0.295762186 0.000000000 COSM 1 br br 0.000 +c2 0.426857474 -0.565364703 0.000000000 COSM 1 c c 0.000 +c3 -0.663011285 0.475101464 0.000000000 COSM 1 c c 0.000 +h4 0.429262353 -1.186750635 -0.894737970 COSM 1 h h 0.000 +h5 0.429262353 -1.186750635 0.894737970 COSM 1 h h 0.000 +h6 -1.628476065 -0.046437027 0.000000000 COSM 1 h h 0.000 +h7 -0.616448031 1.107219676 0.890602815 COSM 1 h h 0.000 +h8 -0.616448031 1.107219676 -0.890602815 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=-.1584457933780092E-11 + correction=.000000000000000 + total=-.1584457933780092E-11 +$cosmo_energy + Total energy [a.u.] = -10.9169402832 + Total energy + OC corr. [a.u.] = -10.9169402832 + Total energy corrected [a.u.] = -10.9169402832 + Dielectric energy [a.u.] = 0.0044248412 + Diel. energy + OC corr. [a.u.] = 0.0044248412 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 8.313095752 0.558909478 0.000000000 -0.001000667 0.224450193 -0.004458303 -0.066777369 + 2 1 4.231287701 4.640717528 0.000000000 -0.001010676 0.224450193 -0.004502895 -0.056717076 + 3 1 4.231287701 -3.522898573 0.000000000 -0.000897819 0.224450193 -0.004000079 -0.021416781 + 4 1 4.231287701 0.558909478 4.081808050 -0.000965196 0.224450193 -0.004300267 -0.045426207 + 5 1 4.231287701 0.558909478 -4.081808050 -0.000965196 0.224450193 -0.004300267 -0.045426207 + 6 1 6.587920678 2.915542454 2.356632977 -0.002583973 0.574203488 -0.004500100 -0.064300404 + 7 1 1.874654725 2.915542454 2.356632977 -0.002559557 0.574203488 -0.004457579 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+PBC=OFF +coordinates from COSMO calculation +!DATE +br1 0.929914029 1.610658346 0.451201113 COSM 1 br br 0.000 +br2 0.929914029 -1.610658346 0.451201113 COSM 1 br br 0.000 +br3 -1.859828059 0.000000000 0.451201113 COSM 1 br br 0.000 +c4 0.000000000 0.000000000 -0.134100404 COSM 1 c c 0.000 +h5 0.000000000 0.000000000 -1.219101855 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=-.2621882745634796E-13 + correction=.000000000000000 + total=-.2621882745634796E-13 +$cosmo_energy + Total energy [a.u.] = -14.8720667090 + Total energy + OC corr. [a.u.] = -14.8720667090 + Total energy corrected [a.u.] = -14.8720667090 + Dielectric energy [a.u.] = 0.0025149675 + Diel. energy + OC corr. [a.u.] = 0.0025149675 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 5.839090722 3.043702871 0.852646451 -0.000281907 0.224450193 -0.001255988 -0.009594898 + 2 1 1.757282672 7.125510921 0.852646451 -0.000295928 0.224450193 -0.001318457 -0.012159199 + 3 1 1.757282672 3.043702871 4.934454502 -0.000278319 0.224450193 -0.001240001 -0.016360213 + 4 1 1.757282672 3.043702871 -3.229161599 0.000012914 0.224450193 0.000057538 0.039868894 + 5 1 4.113915649 5.400335848 3.209279428 -0.000811866 0.574203488 -0.001413899 -0.016518882 + 6 1 -0.599350305 5.400335848 3.209279428 -0.000758542 0.574203488 -0.001321033 -0.014457127 + 7 1 4.113915649 0.687069894 3.209279428 -0.000578415 0.574203488 -0.001007335 -0.013234060 + 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100644 index 0000000..317cb6d --- /dev/null +++ b/DB/xtb/bromooctane.cosmo @@ -0,0 +1,1288 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=417.0552159044595 +$coord_rad +#atom x y z element radius [A] + 1 -11.47499008141622 0.98918495224151 -0.05273506476949 br 2.16000 + 2 -1.16869041439661 0.76665854640358 -0.01429793772848 c 2.23908 + 3 1.25788922914763 -0.79834763444603 0.01341664861400 c 2.23908 + 4 -3.54867636434486 -0.87118533572086 0.00051109793731 c 2.23908 + 5 3.65215982935814 0.81568647865359 -0.00175717595791 c 2.23908 + 6 -5.97594481787693 0.71303667378710 -0.02322809460358 c 2.23908 + 7 6.07691126230746 -0.75370698667996 0.03811181366726 c 2.23908 + 8 -8.25715837460888 -1.00284493946930 -0.01162661719464 c 2.23908 + 9 8.46183452899697 0.87411442729654 0.00765661550495 c 2.23908 + 10 -1.18502430950108 1.98695578209657 -1.69580712130254 h 1.20991 + 11 -1.19466127662473 2.03092861757159 1.63413949114785 h 1.20991 + 12 1.27423087367384 -2.06563075748805 -1.63395118956858 h 1.20991 + 13 1.26514276562781 -2.02111884208818 1.69404792278072 h 1.20991 + 14 -3.52832997128982 -2.12967554055696 -1.65129646415758 h 1.20991 + 15 -3.53569389749809 -2.09047492706676 1.68152628815019 h 1.20991 + 16 3.63443028955283 2.09028956980859 1.64034936289529 h 1.20991 + 17 3.65113294745699 2.03276569398234 -1.68714478485655 h 1.20991 + 18 -6.00740924180303 1.91930179439464 -1.70817983512683 h 1.20991 + 19 -6.01824951077861 1.95572918400481 1.63468510894592 h 1.20991 + 20 6.07867968018987 -1.96136880805277 1.72750467235579 h 1.20991 + 21 6.08563631556853 -2.03460731443036 -1.59647808015554 h 1.20991 + 22 -8.37302244603780 -2.19503948630751 -1.68848063133089 h 1.20991 + 23 -8.38942540071161 -2.15102528439732 1.69446576572166 h 1.20991 + 24 8.51972577548038 2.13062547484592 1.65384966779744 h 1.20991 + 25 10.17389047295831 -0.28863811770903 0.03580271192846 h 1.20991 + 26 8.52561213656949 2.05838677932642 -1.69108417069421 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +br1 -6.072303810 0.523454183 -0.027906197 COSM 1 br br 0.000 +c2 -0.618444391 0.405698269 -0.007566144 COSM 1 c c 0.000 +c3 0.665646376 -0.422467414 0.007099785 COSM 1 c c 0.000 +c4 -1.877878835 -0.461011469 0.000270461 COSM 1 c c 0.000 +c5 1.932639932 0.431642736 -0.000929858 COSM 1 c c 0.000 +c6 -3.162334105 0.377322793 -0.012291779 COSM 1 c c 0.000 +c7 3.215763251 -0.398844598 0.020167905 COSM 1 c c 0.000 +c8 -4.369500444 -0.530682737 -0.006152541 COSM 1 c c 0.000 +c9 4.477810411 0.462561478 0.004051707 COSM 1 c c 0.000 +h10 -0.627087917 1.051451817 -0.897382566 COSM 1 h h 0.000 +h11 -0.632187581 1.074721241 0.864749458 COSM 1 h h 0.000 +h12 0.674294002 -1.093084824 -0.864649813 COSM 1 h h 0.000 +h13 0.669484782 -1.069530131 0.896451638 COSM 1 h h 0.000 +h14 -1.867111987 -1.126975867 -0.873828538 COSM 1 h h 0.000 +h15 -1.871008809 -1.106231794 0.889825474 COSM 1 h h 0.000 +h16 1.923257862 1.106133707 0.868035581 COSM 1 h h 0.000 +h17 1.932096529 1.075693380 -0.892798654 COSM 1 h h 0.000 +h18 -3.178984362 1.015650865 -0.903929925 COSM 1 h h 0.000 +h19 -3.184720786 1.034927411 0.865038187 COSM 1 h h 0.000 +h20 3.216699058 -1.037911772 0.914156189 COSM 1 h h 0.000 +h21 3.220380351 -1.076667924 -0.844819896 COSM 1 h h 0.000 +h22 -4.430813076 -1.161564981 -0.893505554 COSM 1 h h 0.000 +h23 -4.439493147 -1.138273666 0.896672751 COSM 1 h h 0.000 +h24 4.508445142 1.127478551 0.875179636 COSM 1 h h 0.000 +h25 5.383791484 -0.152740728 0.018945981 COSM 1 h h 0.000 +h26 4.511560070 1.089251476 -0.894883288 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=-.5172142916861841E-10 + correction=.000000000000000 + total=-.5172142916861841E-10 +$cosmo_energy + Total energy [a.u.] = -29.9055320587 + Total energy + OC corr. [a.u.] = -29.9055320587 + Total energy corrected [a.u.] = -29.9055320587 + Dielectric energy [a.u.] = 0.0039621902 + Diel. energy + OC corr. [a.u.] = 0.0039621902 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 -15.556798132 0.989184952 -0.052735065 -0.000977324 0.224450193 -0.004354301 -0.065728576 + 2 1 -11.474990081 5.070993003 -0.052735065 -0.000981513 0.224450193 -0.004372965 -0.059028645 + 3 1 -11.474990081 -3.092623098 -0.052735065 -0.000485889 0.224450193 -0.002164799 -0.013979732 + 4 1 -11.474990081 0.989184952 4.029072986 -0.000944692 0.224450193 -0.004208916 -0.045709710 + 5 1 -11.474990081 0.989184952 -4.134543115 -0.000946830 0.224450193 -0.004218442 -0.046505985 + 6 1 -9.118357105 3.345817929 2.303897912 -0.002426840 0.574203488 -0.004226447 -0.035517399 + 7 1 -13.831623058 3.345817929 2.303897912 -0.002518853 0.574203488 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10.533427998 3.152126093 -1.691084171 0.000009614 0.178345189 0.000053905 0.007727739 + 1194 26 9.619351450 2.058386779 -3.698900032 0.000304834 0.178345189 0.001709233 0.009797894 + 1195 26 7.431872823 2.058386779 -3.698900032 0.000277062 0.178345189 0.001553518 0.008491162 + 1196 26 10.533427998 2.058386779 -2.784823484 0.000070073 0.178345189 0.000392908 0.008519378 + 1197 26 8.525612137 3.152126093 -3.698900032 0.000302817 0.178345189 0.001697926 0.011095376 + 1198 26 8.525612137 0.964647466 -3.698900032 0.000092619 0.178345189 0.000519323 0.006491019 + 1199 26 8.525612137 4.066202641 -2.784823484 0.000320737 0.178345189 0.001798408 0.010906049 diff --git a/DB/xtb/butanol.cosmo b/DB/xtb/butanol.cosmo new file mode 100644 index 0000000..3435050 --- /dev/null +++ b/DB/xtb/butanol.cosmo @@ -0,0 +1,802 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=243.2738011746255 +$coord_rad +#atom x y z element radius [A] + 1 -5.42665801946786 0.62075250491408 0.11112549441194 o 1.83158 + 2 -0.76872896270369 0.68691304005539 0.10843609954662 c 2.23908 + 3 1.61233466128406 -0.95168076468262 0.08352555228435 c 2.23908 + 4 -3.16990162466393 -0.89353220261180 0.08767054987538 c 2.23908 + 5 4.03433592688503 0.61981107992626 0.10479301499145 c 2.23908 + 6 -0.77083255310376 1.90535567268158 1.78965899668687 h 1.20991 + 7 -0.76384127980421 1.93968850571408 -1.55061095957951 h 1.20991 + 8 1.58760790269767 -2.16962988343836 -1.59744691415424 h 1.20991 + 9 1.58874350588135 -2.21910386898139 1.72780900424417 h 1.20991 + 10 -3.17500188957143 -2.16401684242389 -1.56069714835401 h 1.20991 + 11 -3.26926632166247 -2.07050978570634 1.78945406052471 h 1.20991 + 12 4.11917346113123 1.86640123338540 -1.54731392810684 h 1.20991 + 13 4.12929646064430 1.80861912715765 1.79826128022524 h 1.20991 + 14 5.71553959238469 -0.58639987116762 0.07860082256398 h 1.20991 + 15 -5.44280085993103 1.60733205517759 -1.42326592516010 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +o1 -2.871664022 0.328488110 0.058805085 COSM 1 o o 0.000 +c2 -0.406793886 0.363498760 0.057381918 COSM 1 c c 0.000 +c3 0.853210838 -0.503607819 0.044199823 COSM 1 c c 0.000 +c4 -1.677439856 -0.472836923 0.046393261 COSM 1 c c 0.000 +c5 2.134878832 0.327989929 0.055454081 COSM 1 c c 0.000 +h6 -0.407907058 1.008270894 0.947046844 COSM 1 h h 0.000 +h7 -0.404207436 1.026439049 -0.820548059 COSM 1 h h 0.000 +h8 0.840126000 -1.148118797 -0.845332581 COSM 1 h h 0.000 +h9 0.840726935 -1.174299305 0.914317235 COSM 1 h h 0.000 +h10 -1.680138800 -1.145148503 -0.825885441 COSM 1 h h 0.000 +h11 -1.730021394 -1.095666695 0.946938397 COSM 1 h h 0.000 +h12 2.179772926 0.987657091 -0.818803345 COSM 1 h h 0.000 +h13 2.185129787 0.957080114 0.951598977 COSM 1 h h 0.000 +h14 3.024533581 -0.310309477 0.041593768 COSM 1 h h 0.000 +h15 -2.880206446 0.850563573 -0.753159963 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=-.4705935294224695E-11 + correction=.000000000000000 + total=-.4705935294224695E-11 +$cosmo_energy + Total energy [a.u.] = -17.7310264478 + Total energy + OC corr. [a.u.] = -17.7310264478 + Total energy corrected [a.u.] = -17.7310264478 + Dielectric energy [a.u.] = 0.0044837968 + Diel. energy + OC corr. [a.u.] = 0.0044837968 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 -8.887839664 0.620752505 0.111125494 -0.001260195 0.161385165 -0.007808620 -0.065507646 + 2 1 -5.426658019 4.081934149 0.111125494 -0.000512487 0.161385165 -0.003175552 -0.009397893 + 3 1 -5.426658019 0.620752505 3.572307139 -0.001673936 0.161385165 -0.010372305 -0.083966388 + 4 1 -5.426658019 0.620752505 -3.350056150 -0.000932437 0.161385165 -0.005777713 0.071798008 + 5 1 -3.428343866 2.619066659 2.109439648 -0.002101565 0.412866318 -0.005090183 -0.052954877 + 6 1 -7.424972173 2.619066659 2.109439648 -0.003520317 0.412866318 -0.008526529 -0.074935143 + 7 1 -7.424972173 -1.377561649 2.109439648 -0.004136127 0.412866318 -0.010018079 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0.002589731 0.176514367 0.014671501 0.054424264 + 725 15 -7.337694249 0.702630650 -2.327967330 0.001410288 0.176514367 0.007989648 0.017753478 + 726 15 -4.349061547 3.615147917 -1.423265925 0.002829293 0.178345189 0.015864140 0.058100384 + 727 15 -6.536540173 3.615147917 -1.423265925 0.002783482 0.178345189 0.015607275 0.049034324 + 728 15 -7.450616722 2.701071368 -1.423265925 0.002729772 0.178345189 0.015306117 0.028274159 + 729 15 -4.349061547 1.607332055 -3.431081787 0.002344942 0.178345189 0.013148336 0.082762926 + 730 15 -6.536540173 1.607332055 -3.431081787 0.002224579 0.178345189 0.012473446 0.071993990 + 731 15 -7.450616722 1.607332055 -2.517005238 0.002742764 0.178345189 0.015378965 0.044193855 + 732 15 -5.442800860 2.701071368 -3.431081787 0.002565530 0.178345189 0.014385192 0.087980335 + 733 15 -5.442800860 0.513592742 -3.431081787 0.002666472 0.178345189 0.014951186 0.063071854 + 734 15 -5.442800860 3.615147917 -0.329526612 0.000840036 0.178345189 0.004710167 0.011321929 + 735 15 -5.442800860 3.615147917 -2.517005238 0.002254992 0.178345189 0.012643974 0.079799484 diff --git a/DB/xtb/butanone.cosmo b/DB/xtb/butanone.cosmo new file mode 100644 index 0000000..837373b --- /dev/null +++ b/DB/xtb/butanone.cosmo @@ -0,0 +1,709 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=228.0320875156694 +$coord_rad +#atom x y z element radius [A] + 1 1.15007199003055 -3.15796682264519 -0.02428180379512 o 1.83158 + 2 -1.10158521489820 0.76185717235448 0.01197910104707 c 2.23908 + 3 1.25367669605272 -0.84963629877163 -0.00553781038768 c 2.23908 + 4 -3.55917765053313 -0.73004258344973 -0.00562110271327 c 2.23908 + 5 3.74130072898800 0.53146373861971 -0.00016848567840 c 2.23908 + 6 -0.98071615173328 2.00472124476679 1.67253462247005 h 1.20991 + 7 -0.97988852613789 2.04335598107131 -1.61881190306756 h 1.20991 + 8 -5.17843097330956 0.55485382378774 0.00763148523218 h 1.20991 + 9 -3.69108072625504 -1.95979083237822 1.65095142773447 h 1.20991 + 10 -3.68943267284629 -1.92306294208040 -1.68900346407226 h 1.20991 + 11 3.85709278024628 1.76376341282741 1.66058719369096 h 1.20991 + 12 5.31570010043331 -0.80060812012333 0.00246334105600 h 1.20991 + 13 3.86246961996258 1.76109222602105 -1.66272260151642 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +o1 0.608591944 -1.671124230 -0.012849378 COSM 1 o o 0.000 +c2 -0.582933846 0.403157491 0.006339068 COSM 1 c c 0.000 +c3 0.663417199 -0.449608209 -0.002930483 COSM 1 c c 0.000 +c4 -1.883435877 -0.386321934 -0.002974560 COSM 1 c c 0.000 +c5 1.979811269 0.281238525 -0.000089159 COSM 1 c c 0.000 +h6 -0.518972686 1.060852895 0.885067289 COSM 1 h h 0.000 +h7 -0.518534725 1.081297519 -0.856638447 COSM 1 h h 0.000 +h8 -2.740307914 0.293616026 0.004038408 COSM 1 h h 0.000 +h9 -1.953235985 -1.037076743 0.873645953 COSM 1 h h 0.000 +h10 -1.952363873 -1.017641178 -0.893782225 COSM 1 h h 0.000 +h11 2.041085789 0.933343490 0.878744981 COSM 1 h h 0.000 +h12 2.812947614 -0.423663611 0.001303544 COSM 1 h h 0.000 +h13 2.043931090 0.931929959 -0.879874990 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=-.5438558132488114E-11 + correction=.000000000000000 + total=-.5438558132488114E-11 +$cosmo_energy + Total energy [a.u.] = -16.7075646717 + Total energy + OC corr. [a.u.] = -16.7075646717 + Total energy corrected [a.u.] = -16.7075646717 + Dielectric energy [a.u.] = 0.0085692906 + Diel. energy + OC corr. [a.u.] = 0.0085692906 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 4.611253634 -3.157966823 -0.024281804 -0.000665047 0.161385165 -0.004120869 -0.066682857 + 2 1 1.150071990 -6.619148467 -0.024281804 -0.001546760 0.161385165 -0.009584276 -0.121419392 + 3 1 1.150071990 -3.157966823 3.436899840 -0.001625092 0.161385165 -0.010069648 -0.081864526 + 4 1 1.150071990 -3.157966823 -3.485463448 -0.001618512 0.161385165 -0.010028877 -0.082831312 + 5 1 3.148386144 -5.156280977 1.974032350 -0.003776470 0.412866318 -0.009146956 -0.106717205 + 6 1 -0.848242164 -5.156280977 1.974032350 -0.003869393 0.412866318 -0.009372024 -0.108727737 + 7 1 3.148386144 -5.156280977 -2.022595958 -0.003782011 0.412866318 -0.009160377 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4.956208933 1.761092226 -3.670538463 0.000831243 0.178345189 0.004660865 0.047890045 + 642 13 2.768730307 1.761092226 -3.670538463 0.000817660 0.178345189 0.004584707 0.054110244 + 643 13 5.870285482 1.761092226 -2.756461915 0.000231553 0.178345189 0.001298342 0.048139862 + 644 13 3.862469620 2.854831539 -3.670538463 0.000883983 0.178345189 0.004956584 0.057011748 + 645 13 3.862469620 0.667352913 -3.670538463 0.000212870 0.178345189 0.001193583 0.038431172 + 646 13 3.862469620 3.768908088 -2.756461915 0.000906104 0.178345189 0.005080621 0.063244351 diff --git a/DB/xtb/butylacetate.cosmo b/DB/xtb/butylacetate.cosmo new file mode 100644 index 0000000..def0156 --- /dev/null +++ b/DB/xtb/butylacetate.cosmo @@ -0,0 +1,1038 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=346.3505963764926 +$coord_rad +#atom x y z element radius [A] + 1 -8.99121812181713 -0.03326930711301 -1.74241438544417 o 1.83158 + 2 -7.01266339990824 -3.18328150489375 0.59910181670804 o 1.83158 + 3 1.32393609970298 0.95949812660691 0.16968472392514 c 2.23908 + 4 -1.40288724541791 -0.08205259524584 0.20917649557019 c 2.23908 + 5 3.30597818906232 -1.12745185133967 -0.07493465388557 c 2.23908 + 6 -3.34019603546924 1.94524385970250 0.40348300785368 c 2.23908 + 7 6.00144156041827 -0.09259081549562 -0.10258569407035 c 2.23908 + 8 -7.98258417351448 -1.59291609166551 -0.56714418732590 c 2.23908 + 9 1.51875945145885 2.29306590187768 -1.41012116472587 h 1.20991 + 10 1.66345712562933 2.04326517592822 1.90778338660064 h 1.20991 + 11 -1.68645809686272 -1.17875723831312 -1.53546444055548 h 1.20991 + 12 -1.58705559667935 -1.40905105489467 1.79176566502854 h 1.20991 + 13 2.95061735627123 -2.20354215815778 -1.81483130666820 h 1.20991 + 14 3.08594968623544 -2.46495715507101 1.49798594342346 h 1.20991 + 15 -4.20151323788579 2.42704356205675 2.20226755394879 h 1.20991 + 16 -3.72897076706218 3.15848487793696 -1.20646743384788 h 1.20991 + 17 6.27686602458126 1.21012012337052 -1.68967953524551 h 1.20991 + 18 6.41258756055784 0.94465001568843 1.64285123184706 h 1.20991 + 19 7.39395362069941 -1.61350187097793 -0.28045702313665 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +o1 -4.757948170 -0.017605361 -0.922046070 COSM 1 o o 0.000 +o2 -3.710942003 -1.684520185 0.317031058 COSM 1 o o 0.000 +c3 0.700596878 0.507744590 0.089793297 COSM 1 c c 0.000 +c4 -0.742376029 -0.043420368 0.110691445 COSM 1 c c 0.000 +c5 1.749448480 -0.596621881 -0.039653715 COSM 1 c c 0.000 +c6 -1.767555786 1.029378816 0.213514033 COSM 1 c c 0.000 +c7 3.175826401 -0.048996954 -0.054286017 COSM 1 c c 0.000 +c8 -4.224202021 -0.842934973 -0.300119807 COSM 1 c c 0.000 +h9 0.803692965 1.213438331 -0.746204054 COSM 1 h h 0.000 +h10 0.880263684 1.081249467 1.009555585 COSM 1 h h 0.000 +h11 -0.892435275 -0.623771526 -0.812532865 COSM 1 h h 0.000 +h12 -0.839833732 -0.745637776 0.948161645 COSM 1 h h 0.000 +h13 1.561399608 -1.166064402 -0.960367458 COSM 1 h h 0.000 +h14 1.633014399 -1.304399273 0.792700097 COSM 1 h h 0.000 +h15 -2.223345263 1.284336262 1.165389910 COSM 1 h h 0.000 +h16 -1.973286533 1.671398373 -0.638435131 COSM 1 h h 0.000 +h17 3.321574764 0.640368051 -0.894139987 COSM 1 h h 0.000 +h18 3.393395515 0.499887307 0.869359513 COSM 1 h h 0.000 +h19 3.912712118 -0.853828499 -0.148411479 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=-.2794587304622009E-10 + correction=.000000000000000 + total=-.2794587304622009E-10 +$cosmo_energy + Total energy [a.u.] = -26.5448512781 + Total energy + OC corr. [a.u.] = -26.5448512781 + Total energy corrected [a.u.] = -26.5448512781 + Dielectric energy [a.u.] = 0.0009710959 + Diel. energy + OC corr. [a.u.] = 0.0009710959 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 -12.452399766 -0.033269307 -1.742414385 -0.000489974 0.161385165 -0.003036055 -0.018474623 + 2 1 -8.991218122 3.427912337 -1.742414385 -0.000523849 0.161385165 -0.003245954 -0.029415904 + 3 1 -8.991218122 -0.033269307 -5.203596030 -0.000441354 0.161385165 -0.002734788 -0.020821950 + 4 1 -10.989532276 1.965044847 0.255899769 -0.001269212 0.412866318 -0.003074148 -0.016528448 + 5 1 -6.992903968 1.965044847 -3.740728539 -0.001109025 0.412866318 -0.002686161 -0.021172021 + 6 1 -10.989532276 1.965044847 -3.740728539 -0.001487644 0.412866318 -0.003603210 -0.033753422 + 7 1 -10.989532276 -2.031583461 -3.740728539 -0.001687575 0.412866318 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-2.288272885 0.000085973 0.178345189 0.000482060 0.008949874 + 962 19 7.393953621 -3.621317733 0.813282290 0.000252615 0.178345189 0.001416437 0.009790902 + 963 19 7.393953621 -3.621317733 -1.374196336 0.000314194 0.178345189 0.001761718 0.010547520 diff --git a/DB/xtb/butylbenzene.cosmo b/DB/xtb/butylbenzene.cosmo new file mode 100644 index 0000000..cc474d6 --- /dev/null +++ b/DB/xtb/butylbenzene.cosmo @@ -0,0 +1,1200 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=411.3668470226232 +$coord_rad +#atom x y z element radius [A] + 1 2.46756912626136 0.00408958988567 0.26584328698534 c 2.23908 + 2 0.55860882078883 -0.03871400504099 -1.92209758848472 c 2.23908 + 3 5.20840368459025 -0.01450131008673 -0.64109999526021 c 2.23908 + 4 -2.13089576507005 -0.01884077676771 -0.99116925046875 c 2.23908 + 5 7.09604400328389 0.02681100923538 1.54320596786552 c 2.23908 + 6 -3.39239896933742 -2.27836797138949 -0.45468586952889 c 2.23908 + 7 -3.39074953921837 2.26157389013158 -0.54692887784793 c 2.23908 + 8 -5.84556052384579 -2.26271284444102 0.49990569950079 c 2.23908 + 9 -5.84388336974636 2.28654728091288 0.40750744318109 c 2.23908 + 10 -7.08094248561963 0.02212177248478 0.93510142176477 c 2.23908 + 11 2.12745048470862 -1.63672602450380 1.49424187987440 h 1.20991 + 12 2.12830553578281 1.69218825280668 1.42857385512132 h 1.20991 + 13 0.88798434471422 -1.73226729556459 -3.07353724302308 h 1.20991 + 14 0.88984033454595 1.60716731917815 -3.14030824782687 h 1.20991 + 15 5.52748342607857 -1.70034369106042 -1.81065013021856 h 1.20991 + 16 5.52866963381697 1.62486226776320 -1.87470286951374 h 1.20991 + 17 6.84286906405021 -1.62309211556358 2.77015028041793 h 1.20991 + 18 6.84298762470455 1.72224030292711 2.70647298299416 h 1.20991 + 19 9.04803728090147 0.01369012160887 0.85586746360472 h 1.20991 + 20 -2.44139035861806 -4.06986335099267 -0.79496016450341 h 1.20991 + 21 -2.43848101662863 4.03702969961957 -0.95991275556667 h 1.20991 + 22 -6.79803290737382 -4.03863035399630 0.89725649172523 h 1.20991 + 23 -6.79503652077321 4.07785090547215 0.73246862148255 h 1.20991 + 24 -8.99688190799628 0.03788732738131 1.67345759772494 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +c1 1.305781469 0.002164118 0.140678222 COSM 1 c c 0.000 +c2 0.295603085 -0.020486571 -1.017130335 COSM 1 c c 0.000 +c3 2.756168791 -0.007673764 -0.339255539 COSM 1 c c 0.000 +c4 -1.127621582 -0.009970111 -0.524504228 COSM 1 c c 0.000 +c5 3.755065122 0.014187776 0.816629506 COSM 1 c c 0.000 +c6 -1.795180391 -1.205660520 -0.240609423 COSM 1 c c 0.000 +c7 -1.794307551 1.196773474 -0.289422325 COSM 1 c c 0.000 +c8 -3.093337701 -1.197376183 0.264538728 COSM 1 c c 0.000 +c9 -3.092450189 1.209988825 0.215643672 COSM 1 c c 0.000 +c10 -3.747073743 0.011706339 0.494834408 COSM 1 c c 0.000 +h11 1.125798418 -0.866118193 0.790718824 COSM 1 h h 0.000 +h12 1.126250892 0.895467543 0.755968798 COSM 1 h h 0.000 +h13 0.469901122 -0.916676461 -1.626446017 COSM 1 h h 0.000 +h14 0.470883270 0.850476398 -1.661779714 COSM 1 h h 0.000 +h15 2.925018534 -0.899783215 -0.958154875 COSM 1 h h 0.000 +h16 2.925646248 0.859840163 -0.992050128 COSM 1 h h 0.000 +h17 3.621090702 -0.858903438 1.465900535 COSM 1 h h 0.000 +h18 3.621153441 0.911370405 1.432203957 COSM 1 h h 0.000 +h19 4.788015577 0.007244501 0.452905599 COSM 1 h h 0.000 +h20 -1.291928261 -2.153679137 -0.420674842 COSM 1 h h 0.000 +h21 -1.290388703 2.136304315 -0.507964002 COSM 1 h h 0.000 +h22 -3.597364427 -2.137151345 0.474807732 COSM 1 h h 0.000 +h23 -3.595778808 2.157905969 0.387605738 COSM 1 h h 0.000 +h24 -4.760945317 0.020049112 0.885555706 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=.6078642175724670E-11 + correction=.000000000000000 + total=.6078642175724670E-11 +$cosmo_energy + Total energy [a.u.] = -28.5494058330 + Total energy + OC corr. [a.u.] = -28.5494058330 + Total energy corrected [a.u.] = -28.5494058330 + Dielectric energy [a.u.] = 0.0003398999 + Diel. energy + OC corr. [a.u.] = 0.0003398999 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 2.467569126 4.235336639 0.265843287 -0.000096891 0.241185721 -0.000401726 0.001968302 + 2 1 2.467569126 -4.227157460 0.265843287 -0.000089692 0.241185721 -0.000371879 0.001841042 + 3 1 2.467569126 0.004089590 4.497090336 -0.000026894 0.241185721 -0.000111509 -0.000965180 + 4 1 0.024657503 2.447001213 2.708754910 -0.000284572 0.617017436 -0.000461206 -0.003976844 + 5 1 0.024657503 -2.438822033 2.708754910 -0.000286818 0.617017436 -0.000464847 -0.003801919 + 6 1 3.250839112 0.787359576 4.349521513 -0.000184803 0.517349488 -0.000357212 -0.000895708 + 7 1 1.684299140 0.787359576 4.349521513 0.000041869 0.517349488 0.000080929 -0.001177010 + 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-0.003931938 + 1115 24 -8.996881908 -1.055851986 3.681273459 0.000007733 0.178345189 0.000043360 -0.003973924 diff --git a/DB/xtb/carbondisulfide.cosmo b/DB/xtb/carbondisulfide.cosmo new file mode 100644 index 0000000..5d0777e --- /dev/null +++ b/DB/xtb/carbondisulfide.cosmo @@ -0,0 +1,273 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=160.4345463815451 +$coord_rad +#atom x y z element radius [A] + 1 0.00000000000000 0.00000000000000 -2.95024088341573 s 2.54806 + 2 0.00000000000000 0.00000000000000 2.95024088341573 s 2.54806 + 3 0.00000000000000 0.00000000000000 0.00000000000000 c 2.23908 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +s1 0.000000000 0.000000000 -1.561200387 COSM 1 s s 0.000 +s2 0.000000000 0.000000000 1.561200387 COSM 1 s s 0.000 +c3 0.000000000 0.000000000 0.000000000 COSM 1 c c 0.000 +end +end +$screening_charge + cosmo=-.1228580713726057E-11 + correction=.000000000000000 + total=-.1228580713726057E-11 +$cosmo_energy + Total energy [a.u.] = -8.6150843293 + Total energy + OC corr. [a.u.] = -8.6150843293 + Total energy corrected [a.u.] = -8.6150843293 + Dielectric energy [a.u.] = 0.0000713620 + Diel. energy + OC corr. [a.u.] = 0.0000713620 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 4.815138378 0.000000000 -2.950240883 -0.000008509 0.312343428 -0.000027243 0.001550636 + 2 1 -4.815138378 0.000000000 -2.950240883 -0.000008509 0.312343428 -0.000027243 0.001550636 + 3 1 0.000000000 4.815138378 -2.950240883 -0.000008509 0.312343428 -0.000027243 0.001550636 + 4 1 0.000000000 -4.815138378 -2.950240883 -0.000008509 0.312343428 -0.000027243 0.001550636 + 5 1 0.000000000 0.000000000 -7.765379262 -0.000160507 0.312343428 -0.000513881 -0.004437444 + 6 1 2.780021439 2.780021439 -0.170219444 -0.000175890 0.799057837 -0.000220122 0.010348803 + 7 1 -2.780021439 2.780021439 -0.170219444 -0.000175890 0.799057837 -0.000220122 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3 -3.506730538 -1.674259915 1.674259915 0.000093988 0.604526425 0.000155474 0.006396268 + 219 3 3.506730538 1.674259915 -1.674259915 0.000093988 0.604526425 0.000155474 0.006396268 + 220 3 -3.506730538 1.674259915 -1.674259915 0.000093988 0.604526425 0.000155474 0.006396268 + 221 3 3.506730538 -1.674259915 -1.674259915 0.000093988 0.604526425 0.000155474 0.006396268 + 222 3 -3.506730538 -1.674259915 -1.674259915 0.000093988 0.604526425 0.000155474 0.006396268 + 223 3 2.024097542 3.715707299 0.000000000 0.000874507 0.610796623 0.001431748 0.008675823 + 224 3 -2.024097542 3.715707299 0.000000000 0.000874507 0.610796623 0.001431748 0.008675823 + 225 3 2.024097542 -3.715707299 0.000000000 0.000874507 0.610796623 0.001431748 0.008675823 + 226 3 -2.024097542 -3.715707299 0.000000000 0.000874507 0.610796623 0.001431748 0.008675823 + 227 3 3.715707299 2.024097542 0.000000000 0.000874507 0.610796623 0.001431748 0.008675823 + 228 3 -3.715707299 2.024097542 0.000000000 0.000874507 0.610796623 0.001431748 0.008675823 + 229 3 3.715707299 -2.024097542 0.000000000 0.000874507 0.610796623 0.001431748 0.008675823 + 230 3 -3.715707299 -2.024097542 0.000000000 0.000874507 0.610796623 0.001431748 0.008675823 diff --git a/DB/xtb/carbontet.cosmo b/DB/xtb/carbontet.cosmo new file mode 100644 index 0000000..f72138c --- /dev/null +++ b/DB/xtb/carbontet.cosmo @@ -0,0 +1,343 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=194.3881829401010 +$coord_rad +#atom x y z element radius [A] + 1 1.95063865649722 -1.95063865649722 1.95063865649722 cl 2.38497 + 2 -1.95063865649722 1.95063865649722 1.95063865649722 cl 2.38497 + 3 -1.95063865649722 -1.95063865649722 -1.95063865649722 cl 2.38497 + 4 1.95063865649722 1.95063865649722 -1.95063865649722 cl 2.38497 + 5 0.00000000000000 0.00000000000000 0.00000000000000 c 2.23908 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +cl1 1.032233619 -1.032233619 1.032233619 COSM 1 cl cl 0.000 +cl2 -1.032233619 1.032233619 1.032233619 COSM 1 cl cl 0.000 +cl3 -1.032233619 -1.032233619 -1.032233619 COSM 1 cl cl 0.000 +cl4 1.032233619 1.032233619 -1.032233619 COSM 1 cl cl 0.000 +c5 0.000000000 0.000000000 0.000000000 COSM 1 c c 0.000 +end +end +$screening_charge + cosmo=.1156095184862149E-11 + correction=.000000000000000 + total=.1156095184862149E-11 +$cosmo_energy + Total energy [a.u.] = -20.3209994949 + Total energy + OC corr. [a.u.] = -20.3209994949 + Total energy corrected [a.u.] = -20.3209994949 + Dielectric energy [a.u.] = 0.0001152651 + Diel. energy + OC corr. [a.u.] = 0.0001152651 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 6.457585985 -1.950638656 1.950638656 -0.000100101 0.273640133 -0.000365813 -0.001044927 + 2 1 1.950638656 -6.457585985 1.950638656 -0.000100101 0.273640133 -0.000365813 -0.001044927 + 3 1 1.950638656 -1.950638656 6.457585985 -0.000100101 0.273640133 -0.000365813 -0.001044927 + 4 1 4.552725910 0.651448597 4.552725910 -0.000173597 0.700044481 -0.000247981 0.001353096 + 5 1 4.552725910 -4.552725910 4.552725910 -0.000405594 0.700044481 -0.000579383 -0.003548531 + 6 1 -0.651448597 -4.552725910 4.552725910 -0.000173597 0.700044481 -0.000247981 0.001353096 + 7 1 4.552725910 -4.552725910 -0.651448597 -0.000173597 0.700044481 -0.000247981 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291 4 1.950638656 5.908454613 -4.106622673 -0.000269016 0.692986583 -0.000388198 -0.002297504 + 292 4 1.950638656 -2.007177300 -4.106622673 0.000409475 0.692986583 0.000590884 0.008959229 + 293 5 2.442911623 2.442911623 2.442911623 0.002469106 0.617017436 0.004001680 0.017378889 + 294 5 -2.442911623 -2.442911623 2.442911623 0.002469106 0.617017436 0.004001680 0.017378889 + 295 5 -2.442911623 2.442911623 -2.442911623 0.002469106 0.617017436 0.004001680 0.017378889 + 296 5 2.442911623 -2.442911623 -2.442911623 0.002469106 0.617017436 0.004001680 0.017378889 diff --git a/DB/xtb/chlorobenzene.cosmo b/DB/xtb/chlorobenzene.cosmo new file mode 100644 index 0000000..f2ce8f3 --- /dev/null +++ b/DB/xtb/chlorobenzene.cosmo @@ -0,0 +1,666 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=270.1461763550102 +$coord_rad +#atom x y z element radius [A] + 1 0.00000000000000 0.00000000000000 -5.82075094484639 cl 2.38497 + 2 0.00000000000000 0.00000000000000 -2.48472267092266 c 2.23908 + 3 2.29768524471701 0.00000000000000 -1.21368714747284 c 2.23908 + 4 -2.29768524471701 0.00000000000000 -1.21368714747284 c 2.23908 + 5 2.27758100430510 0.00000000000000 1.41909015087667 c 2.23908 + 6 -2.27758100430510 0.00000000000000 1.41909015087667 c 2.23908 + 7 0.00000000000000 0.00000000000000 2.73847648209489 c 2.23908 + 8 4.06633631251749 0.00000000000000 -2.25123668684452 h 1.20991 + 9 -4.06633631251749 0.00000000000000 -2.25123668684452 h 1.20991 + 10 4.06182067935797 0.00000000000000 2.43351628559998 h 1.20991 + 11 -4.06182067935797 0.00000000000000 2.43351628559998 h 1.20991 + 12 0.00000000000000 0.00000000000000 4.79037319663279 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +cl1 0.000000000 0.000000000 -3.080209036 COSM 1 cl cl 0.000 +c2 0.000000000 0.000000000 -1.314858735 COSM 1 c c 0.000 +c3 1.215882782 0.000000000 -0.642255639 COSM 1 c c 0.000 +c4 -1.215882782 0.000000000 -0.642255639 COSM 1 c c 0.000 +c5 1.205244075 0.000000000 0.750950238 COSM 1 c c 0.000 +c6 -1.205244075 0.000000000 0.750950238 COSM 1 c c 0.000 +c7 0.000000000 0.000000000 1.449139481 COSM 1 c c 0.000 +h8 2.151812708 0.000000000 -1.191303262 COSM 1 h h 0.000 +h9 -2.151812708 0.000000000 -1.191303262 COSM 1 h h 0.000 +h10 2.149423138 0.000000000 1.287761480 COSM 1 h h 0.000 +h11 -2.149423138 0.000000000 1.287761480 COSM 1 h h 0.000 +h12 0.000000000 0.000000000 2.534956563 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=-.3480975273653653E-11 + correction=.000000000000000 + total=-.3480975273653653E-11 +$cosmo_energy + Total energy [a.u.] = -19.9369487542 + Total energy + OC corr. [a.u.] = -19.9369487542 + Total energy corrected [a.u.] = -19.9369487542 + Dielectric energy [a.u.] = 0.0027875405 + Diel. energy + OC corr. [a.u.] = 0.0027875405 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 4.506947329 0.000000000 -5.820750945 -0.000735479 0.273640133 -0.002687761 -0.029783348 + 2 1 -4.506947329 0.000000000 -5.820750945 -0.000735479 0.273640133 -0.002687761 -0.029783348 + 3 1 0.000000000 4.506947329 -5.820750945 -0.000779202 0.273640133 -0.002847544 -0.039972684 + 4 1 0.000000000 -4.506947329 -5.820750945 -0.000779202 0.273640133 -0.002847544 -0.039972684 + 5 1 0.000000000 0.000000000 -10.327698274 -0.000858992 0.273640133 -0.003139132 -0.053530445 + 6 1 2.602087254 2.602087254 -8.422838198 -0.002138752 0.700044481 -0.003055166 -0.048131109 + 7 1 -2.602087254 2.602087254 -8.422838198 -0.002138752 0.700044481 -0.003055166 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0.586965023 -0.002900637 -0.037483978 + 29 1 -4.349763192 -0.834306418 -6.655057363 -0.001702573 0.586965023 -0.002900637 -0.037483978 + 30 1 3.111691300 3.111691300 -4.847442805 -0.001985042 0.710700351 -0.002793079 -0.029652606 + 31 1 -3.111691300 3.111691300 -4.847442805 -0.001985042 0.710700351 -0.002793079 -0.029652606 + 32 1 3.111691300 -3.111691300 -4.847442805 -0.001985042 0.710700351 -0.002793079 -0.029652606 + 33 1 -3.111691300 -3.111691300 -4.847442805 -0.001985042 0.710700351 -0.002793079 -0.029652606 + 34 1 3.111691300 3.111691300 -6.794059084 -0.002100287 0.710700351 -0.002955236 -0.041625227 + 35 1 -3.111691300 3.111691300 -6.794059084 -0.002100287 0.710700351 -0.002955236 -0.041625227 + 36 1 3.111691300 -3.111691300 -6.794059084 -0.002100287 0.710700351 -0.002955236 -0.041625227 + 37 1 -3.111691300 -3.111691300 -6.794059084 -0.002100287 0.710700351 -0.002955236 -0.041625227 + 38 1 3.111691300 0.973308140 -8.932442245 -0.002175344 0.710700351 -0.003060845 -0.049170077 + 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6.798189058 0.000567160 0.178345189 0.003180122 0.045618805 + 600 12 2.007815862 0.000000000 5.884112510 0.000199771 0.178345189 0.001120139 0.047332423 + 601 12 -2.007815862 0.000000000 5.884112510 0.000199771 0.178345189 0.001120139 0.047332423 + 602 12 0.000000000 1.093739313 6.798189058 0.000573482 0.178345189 0.003215573 0.044865828 + 603 12 0.000000000 -1.093739313 6.798189058 0.000573482 0.178345189 0.003215573 0.044865828 + 604 12 0.000000000 2.007815862 5.884112510 0.000193532 0.178345189 0.001085152 0.043313433 + 605 12 0.000000000 -2.007815862 5.884112510 0.000193532 0.178345189 0.001085152 0.043313433 diff --git a/DB/xtb/chloroform.cosmo b/DB/xtb/chloroform.cosmo new file mode 100644 index 0000000..1880a20 --- /dev/null +++ b/DB/xtb/chloroform.cosmo @@ -0,0 +1,361 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=184.3017873585175 +$coord_rad +#atom x y z element radius [A] + 1 -1.60524426618689 -2.78036462759430 0.83724280965367 cl 2.38497 + 2 -1.60524426618689 2.78036462759430 0.83724280965367 cl 2.38497 + 3 3.21048853237376 0.00000000000000 0.83724280965367 cl 2.38497 + 4 0.00000000000000 0.00000000000000 -0.22695023125660 c 2.23908 + 5 0.00000000000000 0.00000000000000 -2.28511996813968 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +cl1 -0.849458762 -1.471305735 0.443049856 COSM 1 cl cl 0.000 +cl2 -0.849458762 1.471305735 0.443049856 COSM 1 cl cl 0.000 +cl3 1.698917525 0.000000000 0.443049856 COSM 1 cl cl 0.000 +c4 0.000000000 0.000000000 -0.120096902 COSM 1 c c 0.000 +h5 0.000000000 0.000000000 -1.209233524 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=-.6646866325572820E-11 + correction=.000000000000000 + total=-.6646866325572820E-11 +$cosmo_energy + Total energy [a.u.] = -16.2848751829 + Total energy + OC corr. [a.u.] = -16.2848751829 + Total energy corrected [a.u.] = -16.2848751829 + Dielectric energy [a.u.] = 0.0030717597 + Diel. energy + OC corr. 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0.008726418 0.108302342 + 312 5 0.000000000 -1.093739313 -4.292935830 0.001556315 0.178345189 0.008726418 0.108302342 + 313 5 0.000000000 2.007815862 -3.378859281 0.000535897 0.178345189 0.003004829 0.106627271 + 314 5 0.000000000 -2.007815862 -3.378859281 0.000535897 0.178345189 0.003004829 0.106627271 diff --git a/DB/xtb/chlorohexane.cosmo b/DB/xtb/chlorohexane.cosmo new file mode 100644 index 0000000..5cdcfba --- /dev/null +++ b/DB/xtb/chlorohexane.cosmo @@ -0,0 +1,1007 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=335.8661138752206 +$coord_rad +#atom x y z element radius [A] + 1 7.12105477992478 -2.36850056865473 0.69459741268924 cl 2.38497 + 2 1.28671952533653 -0.41902685117892 -0.44692629514671 c 2.23908 + 3 -1.33202134023596 0.43087279664311 0.42433968291010 c 2.23908 + 4 3.37823684958525 1.34013361184991 0.47928233562021 c 2.23908 + 5 -3.44692198090784 -1.32199753530642 -0.46856265400314 c 2.23908 + 6 5.98683040444493 0.71860379288083 -0.50393019346027 c 2.23908 + 7 -6.05846363401804 -0.43978773103636 0.39130633023558 c 2.23908 + 8 1.33384661635411 -0.50208814110671 -2.52281822310863 h 1.20991 + 9 1.64617693658165 -2.34573123365407 0.23374619048757 h 1.20991 + 10 -1.36461902598803 0.54159274202621 2.49982102485426 h 1.20991 + 11 -1.69908530044930 2.35545961865385 -0.26988937893958 h 1.20991 + 12 3.40652680377847 1.40740558983835 2.55188534170003 h 1.20991 + 13 2.98659938848880 3.27718139753887 -0.16992963878704 h 1.20991 + 14 -3.08833484714281 -3.24020065106729 0.24115128727089 h 1.20991 + 15 -3.39952035964785 -1.44640373038642 -2.54085523103954 h 1.20991 + 16 6.02904325589452 0.54693204616154 -2.56091128478793 h 1.20991 + 17 7.40217080702615 2.08342678239999 0.11777790419501 h 1.20991 + 18 -6.16357347578680 -0.34727368592237 2.45839403826861 h 1.20991 + 19 -7.54600183977320 -1.72115931150166 -0.26337983149320 h 1.20991 + 20 -6.47866356346532 1.45056106182223 -0.34509881746550 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +cl1 3.768300257 -1.253356641 0.367565156 COSM 1 cl cl 0.000 +c2 0.680902713 -0.221739481 -0.236503232 COSM 1 c c 0.000 +c3 -0.704875403 0.228008086 0.224550911 COSM 1 c c 0.000 +c4 1.787686120 0.709168233 0.253625313 COSM 1 c c 0.000 +c5 -1.824032729 -0.699571033 -0.247952701 COSM 1 c c 0.000 +c6 3.168094510 0.380268786 -0.266668399 COSM 1 c c 0.000 +c7 -3.206001186 -0.232725666 0.207070412 COSM 1 c c 0.000 +h8 0.705841298 -0.265693627 -1.335018035 COSM 1 h h 0.000 +h9 0.871119401 -1.241307627 0.123693169 COSM 1 h h 0.000 +h10 -0.722125357 0.286598563 1.322848440 COSM 1 h h 0.000 +h11 -0.899117304 1.246455667 -0.142819322 COSM 1 h h 0.000 +h12 1.802656520 0.744767034 1.350399693 COSM 1 h h 0.000 +h13 1.580440481 1.734209872 -0.089922901 COSM 1 h h 0.000 +h14 -1.634276572 -1.714640502 0.127611777 COSM 1 h h 0.000 +h15 -1.798948869 -0.765403963 -1.344562809 COSM 1 h h 0.000 +h16 3.190432591 0.289424002 -1.355176017 COSM 1 h h 0.000 +h17 3.917060466 1.102502076 0.062325389 COSM 1 h h 0.000 +h18 -3.261622924 -0.183769338 1.300926221 COSM 1 h h 0.000 +h19 -3.993172578 -0.910798368 -0.139374618 COSM 1 h h 0.000 +h20 -3.428361433 0.767603928 -0.182618447 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=.4549628089631913E-11 + correction=.000000000000000 + total=.4549628089631913E-11 +$cosmo_energy + Total energy [a.u.] = -24.0407973658 + Total energy + OC corr. [a.u.] = -24.0407973658 + Total energy corrected [a.u.] = -24.0407973658 + Dielectric energy [a.u.] = 0.0037463953 + Diel. energy + OC corr. [a.u.] = 0.0037463953 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 11.628002109 -2.368500569 0.694597413 -0.000958457 0.273640133 -0.003502620 -0.046820173 + 2 1 7.121054780 -6.875447898 0.694597413 -0.001030848 0.273640133 -0.003767166 -0.057706900 + 3 1 7.121054780 -2.368500569 5.201544742 -0.000986316 0.273640133 -0.003604427 -0.047065537 + 4 1 7.121054780 -2.368500569 -3.812349916 -0.000747485 0.273640133 -0.002731637 -0.015599950 + 5 1 9.723142034 0.233586685 3.296684666 -0.002208187 0.700044481 -0.003154352 -0.030159076 + 6 1 9.723142034 -4.970587822 3.296684666 -0.002584612 0.700044481 -0.003692068 -0.057985476 + 7 1 4.518967526 -4.970587822 3.296684666 -0.002607649 0.700044481 -0.003724975 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@@ + 0.30880726 + 7540.06830745 + -1.26119686 + 15813.08917624 + 0.00845974 + 16.58382447 + -0.23040291 + -0.13909842 + -10.60951107 + 0.00000000 diff --git a/DB/xtb/crs.param_h2o_old b/DB/xtb/crs.param_h2o_old new file mode 100644 index 0000000..7237799 --- /dev/null +++ b/DB/xtb/crs.param_h2o_old @@ -0,0 +1,10 @@ + 0.26735274 + 6968.29354476 + -0.85997768 + 16987.81891223 + 0.00881484 + 20.09563223 + -0.19526441 + -0.16800049 + -10.80693208 + 0.00000000 diff --git a/DB/xtb/crs.param_h2o_old2 b/DB/xtb/crs.param_h2o_old2 new file mode 100644 index 0000000..1e2f839 --- /dev/null +++ b/DB/xtb/crs.param_h2o_old2 @@ -0,0 +1,10 @@ + 0.30880726 + 7540.06830745 + -1.26119686 + 15813.08917624 + 0.00845974 + 16.58382447 + -0.23040291 + -0.13909842 + -10.60951107 + 0.00000000 diff --git a/DB/xtb/crs.param_ot b/DB/xtb/crs.param_ot new file mode 100644 index 0000000..0311f70 --- /dev/null +++ b/DB/xtb/crs.param_ot @@ -0,0 +1,10 @@ +0.53725564 +1977.88495090 +1.61721497 +2664.61735599 +0.00806820 +57.11402448 +-0.12356319 +-0.08426734 +-8.41974122 +0.00000000 diff --git a/DB/xtb/cyclohexane.cosmo b/DB/xtb/cyclohexane.cosmo new file mode 100644 index 0000000..fca0422 --- /dev/null +++ b/DB/xtb/cyclohexane.cosmo @@ -0,0 +1,889 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=270.5221053633528 +$coord_rad +#atom x y z element radius [A] + 1 -2.38749474934694 -1.37842073622428 0.44146001630259 c 2.23908 + 2 -2.38749474934694 1.37842073622428 -0.44146001630259 c 2.23908 + 3 0.00000000000000 -2.75684147244856 -0.44146001630259 c 2.23908 + 4 0.00000000000000 2.75684147244856 0.44146001630259 c 2.23908 + 5 2.38749474934695 -1.37842073622428 0.44146001630259 c 2.23908 + 6 2.38749474934695 1.37842073622428 -0.44146001630259 c 2.23908 + 7 -4.08057761465357 -2.35592258426939 -0.25096993541555 h 1.20991 + 8 -2.46987200724832 -1.42598126824876 2.51859955470659 h 1.20991 + 9 -2.46987200724832 1.42598126824876 -2.51859955470659 h 1.20991 + 10 -4.08057761465357 2.35592258426939 0.25096993541555 h 1.20991 + 11 0.00000000000000 -2.85196253649748 -2.51859955470659 h 1.20991 + 12 0.00000000000000 -4.71184516853881 0.25096993541555 h 1.20991 + 13 0.00000000000000 2.85196253649748 2.51859955470659 h 1.20991 + 14 0.00000000000000 4.71184516853881 -0.25096993541555 h 1.20991 + 15 2.46987200724832 -1.42598126824876 2.51859955470659 h 1.20991 + 16 4.08057761465357 -2.35592258426938 -0.25096993541555 h 1.20991 + 17 4.08057761465357 2.35592258426938 0.25096993541555 h 1.20991 + 18 2.46987200724832 1.42598126824876 -2.51859955470659 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +c1 -1.263407930 -0.729428908 0.233610602 COSM 1 c c 0.000 +c2 -1.263407930 0.729428908 -0.233610602 COSM 1 c c 0.000 +c3 0.000000000 -1.458857817 -0.233610602 COSM 1 c c 0.000 +c4 0.000000000 1.458857817 0.233610602 COSM 1 c c 0.000 +c5 1.263407930 -0.729428908 0.233610602 COSM 1 c c 0.000 +c6 1.263407930 0.729428908 -0.233610602 COSM 1 c c 0.000 +h7 -2.159348881 -1.246700658 -0.132807583 COSM 1 h h 0.000 +h8 -1.307000101 -0.754596860 1.332785611 COSM 1 h h 0.000 +h9 -1.307000101 0.754596860 -1.332785611 COSM 1 h h 0.000 +h10 -2.159348881 1.246700658 0.132807583 COSM 1 h h 0.000 +h11 0.000000000 -1.509193721 -1.332785611 COSM 1 h h 0.000 +h12 0.000000000 -2.493401316 0.132807583 COSM 1 h h 0.000 +h13 0.000000000 1.509193721 1.332785611 COSM 1 h h 0.000 +h14 0.000000000 2.493401316 -0.132807583 COSM 1 h h 0.000 +h15 1.307000101 -0.754596860 1.332785611 COSM 1 h h 0.000 +h16 2.159348881 -1.246700658 -0.132807583 COSM 1 h h 0.000 +h17 2.159348881 1.246700658 0.132807583 COSM 1 h h 0.000 +h18 1.307000101 0.754596860 -1.332785611 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=-.1711680168263452E-11 + correction=.000000000000000 + total=-.1711680168263452E-11 +$cosmo_energy + Total energy [a.u.] = -18.9907570291 + Total energy + OC corr. [a.u.] = -18.9907570291 + Total energy corrected [a.u.] = -18.9907570291 + Dielectric energy [a.u.] = 0.0000485953 + Diel. energy + OC corr. [a.u.] = 0.0000485953 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 -6.618741799 -1.378420736 0.441460016 -0.000077670 0.241185721 -0.000322033 0.000008860 + 2 1 -2.387494749 -5.609667786 0.441460016 -0.000043966 0.241185721 -0.000182291 -0.001696199 + 3 1 -2.387494749 -1.378420736 4.672707066 -0.000166137 0.241185721 -0.000688836 0.003018575 + 4 1 -2.387494749 -1.378420736 -3.789787033 -0.000160029 0.241185721 -0.000663511 -0.004942199 + 5 1 -4.830406372 1.064490887 2.884371639 -0.000232107 0.617017436 -0.000376176 -0.003087866 + 6 1 0.055416874 -3.821332359 2.884371639 -0.000003775 0.617017436 -0.000006118 -0.007504750 + 7 1 -4.830406372 -3.821332359 2.884371639 0.000001310 0.617017436 0.000002123 0.000121525 + 8 1 -4.830406372 -3.821332359 -2.001451607 -0.000353044 0.617017436 -0.000572178 0.001022651 + 9 1 -1.604224763 -0.595150750 4.525138242 -0.000547759 0.517349488 -0.001058780 -0.000217221 + 10 1 -3.170764735 -0.595150750 4.525138242 -0.000310359 0.517349488 -0.000599903 0.002055687 + 11 1 -1.604224763 -2.161690722 4.525138242 -0.000413281 0.517349488 -0.000798842 0.001096542 + 12 1 -3.170764735 -2.161690722 4.525138242 -0.000236995 0.517349488 -0.000458094 0.003389424 + 13 1 -1.604224763 -0.595150750 -3.642218209 -0.000217264 0.517349488 -0.000419956 -0.006330859 + 14 1 -3.170764735 -0.595150750 -3.642218209 -0.000182998 0.517349488 -0.000353722 -0.003245879 + 15 1 -3.170764735 -2.161690722 -3.642218209 -0.000288681 0.517349488 -0.000557999 -0.004149800 + 16 1 -3.170764735 -5.462098962 1.224730002 -0.000163643 0.517349488 -0.000316310 -0.001917345 + 17 1 -3.170764735 -5.462098962 -0.341809970 -0.000141751 0.517349488 -0.000273995 -0.002072986 + 18 1 -6.471172975 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-4.526415416 0.000256372 0.178345189 0.001437503 0.000980010 + 815 18 2.469872007 3.433797130 -3.612338868 0.000110065 0.178345189 0.000617147 0.000387732 + 816 18 2.469872007 -0.581834593 -3.612338868 0.000077338 0.178345189 0.000433640 -0.004449217 diff --git a/DB/xtb/cyclohexanone.cosmo b/DB/xtb/cyclohexanone.cosmo new file mode 100644 index 0000000..6677b61 --- /dev/null +++ b/DB/xtb/cyclohexanone.cosmo @@ -0,0 +1,855 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=277.5783647877258 +$coord_rad +#atom x y z element radius [A] + 1 5.10161975978205 -0.71769585979432 0.00000000000000 o 1.83158 + 2 -2.62453858154182 0.12582176453035 0.00000000000000 c 2.23908 + 3 -1.17568591387899 -0.64649813421635 -2.37542039045065 c 2.23908 + 4 -1.17568591387899 -0.64649813421635 2.37542039045065 c 2.23908 + 5 1.48539591693935 0.53201072667073 -2.41761720584120 c 2.23908 + 6 1.48539591693935 0.53201072667073 2.41761720584120 c 2.23908 + 7 2.91146452620241 0.03004999996984 0.00000000000000 c 2.23908 + 8 -2.91075238074436 2.18370553707924 0.00000000000000 h 1.20991 + 9 -4.50221411120393 -0.74987445138728 0.00000000000000 h 1.20991 + 10 -2.19657051997908 -0.07305591130807 -4.08297857744674 h 1.20991 + 11 -1.00242344857712 -2.71408542338308 -2.43566371288851 h 1.20991 + 12 -1.00242344857712 -2.71408542338308 2.43566371288851 h 1.20991 + 13 -2.19657051997908 -0.07305591130807 4.08297857744674 h 1.20991 + 14 1.29485999457881 2.59716998257769 -2.58339419556332 h 1.20991 + 15 2.60807790171463 -0.13440556692209 -4.02118481269712 h 1.20991 + 16 2.60807790171463 -0.13440556692209 4.02118481269712 h 1.20991 + 17 1.29485999457881 2.59716998257769 2.58339419556332 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +o1 2.699661166 -0.379788329 0.000000000 COSM 1 o o 0.000 +c2 -1.388846135 0.066582017 0.000000000 COSM 1 c c 0.000 +c3 -0.622146251 -0.342112111 -1.257018454 COSM 1 c c 0.000 +c4 -0.622146251 -0.342112111 1.257018454 COSM 1 c c 0.000 +c5 0.786037741 0.281527979 -1.279348049 COSM 1 c c 0.000 +c6 0.786037741 0.281527979 1.279348049 COSM 1 c c 0.000 +c7 1.540680821 0.015901777 0.000000000 COSM 1 c c 0.000 +h8 -1.540303969 1.155567313 0.000000000 COSM 1 h h 0.000 +h9 -2.382469327 -0.396816508 0.000000000 COSM 1 h h 0.000 +h10 -1.162375169 -0.038659527 -2.160619416 COSM 1 h h 0.000 +h11 -0.530459694 -1.436232288 -1.288897850 COSM 1 h h 0.000 +h12 -0.530459694 -1.436232288 1.288897850 COSM 1 h h 0.000 +h13 -1.162375169 -0.038659527 2.160619416 COSM 1 h h 0.000 +h14 0.685210464 1.374363295 -1.367073462 COSM 1 h h 0.000 +h15 1.380135518 -0.071124370 -2.127919561 COSM 1 h h 0.000 +h16 1.380135518 -0.071124370 2.127919561 COSM 1 h h 0.000 +h17 0.685210464 1.374363295 1.367073462 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=-.6197356863801851E-11 + correction=.000000000000000 + total=-.6197356863801851E-11 +$cosmo_energy + Total energy [a.u.] = -22.0295225515 + Total energy + OC corr. [a.u.] = -22.0295225515 + Total energy corrected [a.u.] = -22.0295225515 + Dielectric energy [a.u.] = 0.0084007589 + Diel. energy + OC corr. 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0.004763946 0.055142241 + 779 17 3.302675856 3.690909296 2.583394196 0.000171031 0.178345189 0.000958987 0.027535532 + 780 17 -0.712955867 3.690909296 2.583394196 0.000516044 0.178345189 0.002893514 0.058507011 + 781 17 1.294859995 3.690909296 4.591210057 0.000482231 0.178345189 0.002703922 0.044946429 + 782 17 1.294859995 3.690909296 0.575578334 0.000107666 0.178345189 0.000603695 0.059788232 + 783 17 1.294859995 4.604985844 3.677133509 0.000829983 0.178345189 0.004653799 0.047201526 + 784 17 1.294859995 4.604985844 1.489654882 0.000865921 0.178345189 0.004855307 0.053066783 diff --git a/DB/xtb/decalin.cosmo b/DB/xtb/decalin.cosmo new file mode 100644 index 0000000..e21a9d5 --- /dev/null +++ b/DB/xtb/decalin.cosmo @@ -0,0 +1,1271 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=386.9967197786930 +$coord_rad +#atom x y z element radius [A] + 1 1.39684572392662 0.40031546081737 0.00000000000000 c 2.23908 + 2 -1.39684572392662 -0.40031546081737 0.00000000000000 c 2.23908 + 3 2.72896882632451 -0.52071029682323 2.39848977351774 c 2.23908 + 4 2.72896882632451 -0.52071029682323 -2.39848977351774 c 2.23908 + 5 -2.72896882632451 0.52071029682323 2.39848977351774 c 2.23908 + 6 -2.72896882632451 0.52071029682323 -2.39848977351774 c 2.23908 + 7 1.39068636950029 0.39664561626662 4.79223508717878 c 2.23908 + 8 1.39068636950029 0.39664561626662 -4.79223508717878 c 2.23908 + 9 -1.39068636950029 -0.39664561626662 4.79223508717878 c 2.23908 + 10 -1.39068636950029 -0.39664561626662 -4.79223508717878 c 2.23908 + 11 1.43943561033256 2.48784560568191 0.00000000000000 h 1.20991 + 12 -1.43943561033256 -2.48784560568191 0.00000000000000 h 1.20991 + 13 4.70627597671078 0.11233813846404 2.38942975366783 h 1.20991 + 14 2.76343152910173 -2.60151890404727 2.38336188494324 h 1.20991 + 15 2.76343152910173 -2.60151890404727 -2.38336188494324 h 1.20991 + 16 4.70627597671078 0.11233813846404 -2.38942975366783 h 1.20991 + 17 -4.70627597671078 -0.11233813846404 2.38942975366783 h 1.20991 + 18 -2.76343152910173 2.60151890404727 2.38336188494324 h 1.20991 + 19 -2.76343152910173 2.60151890404727 -2.38336188494324 h 1.20991 + 20 -4.70627597671078 -0.11233813846404 -2.38942975366783 h 1.20991 + 21 1.50697521593851 2.47028999776014 4.88346738083083 h 1.20991 + 22 2.34984185859560 -0.33472936218606 6.47949959483979 h 1.20991 + 23 2.34984185859560 -0.33472936218606 -6.47949959483979 h 1.20991 + 24 1.50697521593851 2.47028999776014 -4.88346738083083 h 1.20991 + 25 -1.50697521593851 -2.47028999776014 4.88346738083083 h 1.20991 + 26 -2.34984185859560 0.33472936218606 6.47949959483979 h 1.20991 + 27 -2.34984185859560 0.33472936218606 -6.47949959483979 h 1.20991 + 28 -1.50697521593851 -2.47028999776014 -4.88346738083083 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +c1 0.739178993 0.211837839 0.000000000 COSM 1 c c 0.000 +c2 -0.739178993 -0.211837839 0.000000000 COSM 1 c c 0.000 +c3 1.444108246 -0.275548048 1.269226246 COSM 1 c c 0.000 +c4 1.444108246 -0.275548048 -1.269226246 COSM 1 c c 0.000 +c5 -1.444108246 0.275548048 1.269226246 COSM 1 c c 0.000 +c6 -1.444108246 0.275548048 -1.269226246 COSM 1 c c 0.000 +c7 0.735919603 0.209895840 2.535941833 COSM 1 c c 0.000 +c8 0.735919603 0.209895840 -2.535941833 COSM 1 c c 0.000 +c9 -0.735919603 -0.209895840 2.535941833 COSM 1 c c 0.000 +c10 -0.735919603 -0.209895840 -2.535941833 COSM 1 c c 0.000 +h11 0.761716592 1.316511321 0.000000000 COSM 1 h h 0.000 +h12 -0.761716592 -1.316511321 0.000000000 COSM 1 h h 0.000 +h13 2.490454226 0.059446788 1.264431890 COSM 1 h h 0.000 +h14 1.462345125 -1.376664645 1.261220912 COSM 1 h h 0.000 +h15 1.462345125 -1.376664645 -1.261220912 COSM 1 h h 0.000 +h16 2.490454226 0.059446788 -1.264431890 COSM 1 h h 0.000 +h17 -2.490454226 -0.059446788 1.264431890 COSM 1 h h 0.000 +h18 -1.462345125 1.376664645 1.261220912 COSM 1 h h 0.000 +h19 -1.462345125 1.376664645 -1.261220912 COSM 1 h h 0.000 +h20 -2.490454226 -0.059446788 -1.264431890 COSM 1 h h 0.000 +h21 0.797457016 1.307221292 2.584219888 COSM 1 h h 0.000 +h22 1.243482876 -0.177131167 3.428803842 COSM 1 h h 0.000 +h23 1.243482876 -0.177131167 -3.428803842 COSM 1 h h 0.000 +h24 0.797457016 1.307221292 -2.584219888 COSM 1 h h 0.000 +h25 -0.797457016 -1.307221292 2.584219888 COSM 1 h h 0.000 +h26 -1.243482876 0.177131167 3.428803842 COSM 1 h h 0.000 +h27 -1.243482876 0.177131167 -3.428803842 COSM 1 h h 0.000 +h28 -0.797457016 -1.307221292 -2.584219888 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=.4566967127823257E-10 + correction=.000000000000000 + total=.4566967127823257E-10 +$cosmo_energy + Total energy [a.u.] = -30.6464570758 + Total energy + OC corr. [a.u.] = -30.6464570758 + Total energy corrected [a.u.] = -30.6464570758 + Dielectric energy [a.u.] = 0.0000715148 + Diel. energy + OC corr. [a.u.] = 0.0000715148 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 5.628092773 0.400315461 0.000000000 -0.000006492 0.241185721 -0.000026915 -0.002714650 + 2 1 1.396845724 4.631562510 0.000000000 -0.000133569 0.241185721 -0.000553802 0.000611768 + 3 1 1.396845724 -3.830931589 0.000000000 -0.000103023 0.241185721 -0.000427152 -0.006515967 + 4 1 3.839757347 2.843227084 2.442911623 -0.000005407 0.617017436 -0.000008764 -0.007579556 + 5 1 3.839757347 2.843227084 -2.442911623 -0.000005407 0.617017436 -0.000008764 -0.007579556 + 6 1 2.180115710 4.483993687 0.783269986 -0.000300981 0.517349488 -0.000581775 -0.000273417 + 7 1 0.613575738 4.483993687 0.783269986 -0.000432292 0.517349488 -0.000835590 -0.001450995 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-0.66925317158692 -0.00164871751320 c 2.23908 + 7 8.42454635809860 -0.96799715862392 0.01171773835852 c 2.23908 + 8 -8.42452521964851 0.96794872787528 -0.00745653209456 c 2.23908 + 9 10.85387427179593 0.59325478615300 0.00510293029445 c 2.23908 + 10 -10.85395451382427 -0.59316602464851 -0.00631790181666 c 2.23908 + 11 1.24898841256788 2.00908645336617 -1.67195856112866 h 1.20991 + 12 1.24668599861226 2.02274601006284 1.65506785468360 h 1.20991 + 13 -1.24795067173013 -2.01037181298064 1.66902029285523 h 1.20991 + 14 -1.24759786449041 -2.02142773244150 -1.65802392916643 h 1.20991 + 15 3.57348493599425 -2.10879432240570 1.67373230544241 h 1.20991 + 16 3.57551726876975 -2.12262690650289 -1.65335696946237 h 1.20991 + 17 -3.57550015970754 2.11994827231497 1.65602741183446 h 1.20991 + 18 -3.57352514455259 2.11136969300647 -1.67108121403577 h 1.20991 + 19 6.07444808895231 1.90749255146461 -1.66961669358675 h 1.20991 + 20 6.07013481828930 1.92473471531171 1.65713091774527 h 1.20991 + 21 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1 c c 0.000 +c3 1.905285223 -0.460009168 0.002656069 COSM 1 c c 0.000 +c4 -1.905277141 0.459989510 -0.002290319 COSM 1 c c 0.000 +c5 3.198584747 0.354100153 0.000098945 COSM 1 c c 0.000 +c6 -3.198567595 -0.354153560 -0.000872464 COSM 1 c c 0.000 +c7 4.458078359 -0.512242084 0.006200761 COSM 1 c c 0.000 +c8 -4.458067173 0.512216456 -0.003945827 COSM 1 c c 0.000 +c9 5.743623448 0.313936942 0.002700355 COSM 1 c c 0.000 +c10 -5.743665910 -0.313889972 -0.003343290 COSM 1 c c 0.000 +h11 0.660936266 1.063162864 -0.884762450 COSM 1 h h 0.000 +h12 0.659717881 1.070391191 0.875824272 COSM 1 h h 0.000 +h13 -0.660387117 -1.063843048 0.883207585 COSM 1 h h 0.000 +h14 -0.660200420 -1.069693589 -0.877388560 COSM 1 h h 0.000 +h15 1.891006967 -1.115926001 0.885701075 COSM 1 h h 0.000 +h16 1.892082431 -1.123245890 -0.874918911 COSM 1 h h 0.000 +h17 -1.892073378 1.121828418 0.876332048 COSM 1 h h 0.000 +h18 -1.891028245 1.117288829 -0.884298178 COSM 1 h h 0.000 +h19 3.214459796 1.009401682 -0.883523187 COSM 1 h h 0.000 +h20 3.212177311 1.018525843 0.876915999 COSM 1 h h 0.000 +h21 -3.212789483 -1.016404159 -0.879313304 COSM 1 h h 0.000 +h22 -3.213816183 -1.011621515 0.881144214 COSM 1 h h 0.000 +h23 4.441827113 -1.165898807 0.889497606 COSM 1 h h 0.000 +h24 4.443464323 -1.175951251 -0.869594284 COSM 1 h h 0.000 +h25 -4.443440572 1.172805734 0.874204446 COSM 1 h h 0.000 +h26 -4.441792118 1.169011209 -0.884913563 COSM 1 h h 0.000 +h27 6.632804004 -0.325569219 0.007084302 COSM 1 h h 0.000 +h28 5.792666815 0.964055896 0.884177629 COSM 1 h h 0.000 +h29 5.794277238 0.954086570 -0.885952406 COSM 1 h h 0.000 +h30 -6.632803886 0.325685815 -0.005816756 COSM 1 h h 0.000 +h31 -5.792626446 -0.961106928 -0.886967281 COSM 1 h h 0.000 +h32 -5.794489838 -0.956939550 0.883209414 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=.7041072152408345E-11 + correction=.000000000000000 + total=.7041072152408345E-11 +$cosmo_energy + Total energy [a.u.] = -32.6571298293 + Total energy + OC corr. [a.u.] = -32.6571298293 + Total energy corrected [a.u.] = -32.6571298293 + Dielectric energy [a.u.] = 0.0001107518 + Diel. energy + OC corr. [a.u.] = 0.0001107518 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 1.222083236 5.000731158 -0.003345245 -0.000005534 0.241185721 -0.000022945 -0.000894700 + 2 1 1.222083236 0.769484108 4.227901805 -0.000149032 0.241185721 -0.000617912 -0.004244489 + 3 1 1.222083236 0.769484108 -4.234592294 -0.000149607 0.241185721 -0.000620298 -0.004159474 + 4 1 3.664994859 3.212395731 2.439566378 -0.000307524 0.617017436 -0.000498403 -0.001628222 + 5 1 -1.220828387 3.212395731 2.439566378 -0.000303018 0.617017436 -0.000491101 -0.002011855 + 6 1 3.664994859 3.212395731 -2.446256868 -0.000306986 0.617017436 -0.000497532 -0.001626440 + 7 1 -1.220828387 3.212395731 -2.446256868 -0.000301795 0.617017436 -0.000489119 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0.03410902178127 c 2.23908 + 5 4.04833250158160 -0.76155899882763 -0.03297183624506 c 2.23908 + 6 -5.57155306072259 -0.76353477724724 -0.00408395200217 c 2.23908 + 7 6.48212471221789 0.79171986604912 0.00694361567817 c 2.23908 + 8 -8.00332673101285 0.79468775903360 0.04037134124757 c 2.23908 + 9 8.86816262646042 -0.83613068227853 -0.05388358618837 c 2.23908 + 10 -10.33320358264382 -0.87452494171904 0.00619540704710 c 2.23908 + 11 11.29390153782658 0.72974139591179 -0.01120555913493 c 2.23908 + 12 -0.76213232810578 -2.02248439892059 1.60959580200596 h 1.20991 + 13 -0.77024170954196 -1.92683564933946 -1.71546241659248 h 1.20991 + 14 1.66667617423723 2.04712152832327 1.72273459752616 h 1.20991 + 15 1.65654877355201 2.14592608734225 -1.60382365567625 h 1.20991 + 16 -3.19416211446110 2.14534821561275 -1.59509006296134 h 1.20991 + 17 -3.18470322859306 2.05295350645888 1.73250313010822 h 1.20991 + 18 4.03716470973140 -2.05821865721159 1.59192361745625 h 1.20991 + 19 4.02760912086427 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+$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +o1 -6.636646968 0.376392943 0.023584992 COSM 1 o o 0.000 +c2 -0.404740248 -0.385294481 -0.009018011 COSM 1 c c 0.000 +c3 0.874526057 0.450464107 0.011887883 COSM 1 c c 0.000 +c4 -1.682660378 0.452481152 0.018049719 COSM 1 c c 0.000 +c5 2.142285501 -0.402999704 -0.017447946 COSM 1 c c 0.000 +c6 -2.948339183 -0.404045241 -0.002161135 COSM 1 c c 0.000 +c7 3.430192994 0.418960149 0.003674404 COSM 1 c c 0.000 +c8 -4.235178510 0.420530691 0.021363596 COSM 1 c c 0.000 +c9 4.692830000 -0.442461343 -0.028513968 COSM 1 c c 0.000 +c10 -5.468096359 -0.462778712 0.003278469 COSM 1 c c 0.000 +c11 5.976475870 0.386162552 -0.005929727 COSM 1 c c 0.000 +h12 -0.403303097 -1.070252753 0.851761496 COSM 1 h h 0.000 +h13 -0.407594397 -1.019637609 -0.907783701 COSM 1 h h 0.000 +h14 0.881967131 1.083290161 0.911631974 COSM 1 h h 0.000 +h15 0.876607941 1.135575287 -0.848707008 COSM 1 h h 0.000 +h16 -1.690277956 1.135269490 -0.844085389 COSM 1 h h 0.000 +h17 -1.685272528 1.086376311 0.916801259 COSM 1 h h 0.000 +h18 2.136375759 -1.089162510 0.842409778 COSM 1 h h 0.000 +h19 2.131319159 -1.036052354 -0.917109156 COSM 1 h h 0.000 +h20 -2.936044446 -1.085509170 0.860826538 COSM 1 h h 0.000 +h21 -2.939033450 -1.039561559 -0.899586662 COSM 1 h h 0.000 +h22 3.445253528 1.050438054 0.904470550 COSM 1 h h 0.000 +h23 3.438524024 1.106239134 -0.855367023 COSM 1 h h 0.000 +h24 -4.258285842 1.051443896 0.920662003 COSM 1 h h 0.000 +h25 -4.263007274 1.094029372 -0.846341542 COSM 1 h h 0.000 +h26 4.676122520 -1.072437775 -0.928876880 COSM 1 h h 0.000 +h27 4.682004051 -1.129509957 0.829166044 COSM 1 h h 0.000 +h28 -5.464265884 -1.130488842 0.878880390 COSM 1 h h 0.000 +h29 -5.466696592 -1.090624355 -0.901388538 COSM 1 h h 0.000 +h30 6.028258676 1.002113230 0.899582224 COSM 1 h h 0.000 +h31 6.022113617 1.059793106 -0.869732250 COSM 1 h h 0.000 +h32 6.866773330 -0.251390524 -0.029820072 COSM 1 h h 0.000 +h33 -7.412187045 -0.197352747 0.013837691 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=.2741180242862851E-10 + correction=.000000000000000 + total=.2741180242862851E-10 +$cosmo_energy + Total energy [a.u.] = -36.7166634748 + Total energy + OC corr. [a.u.] = -36.7166634748 + Total energy corrected [a.u.] = -36.7166634748 + Dielectric energy [a.u.] = 0.0042507588 + Diel. energy + OC corr. [a.u.] = 0.0042507588 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 -16.002625635 0.711279512 0.044569170 -0.000798303 0.161385165 -0.004946570 0.043035762 + 2 1 -12.541443991 4.172461157 0.044569170 -0.001498533 0.161385165 -0.009285447 -0.087877070 + 3 1 -12.541443991 0.711279512 3.505750815 -0.001362429 0.161385165 -0.008442098 -0.050953904 + 4 1 -12.541443991 0.711279512 -3.416612474 -0.001368628 0.161385165 -0.008480505 -0.048897813 + 5 1 -10.543129837 2.709593666 2.042883324 -0.001662415 0.412866318 -0.004026521 -0.074916913 + 6 1 -14.539758145 2.709593666 2.042883324 -0.002946050 0.412866318 -0.007135602 -0.057599771 + 7 1 -14.539758145 -1.287034642 2.042883324 -0.002086476 0.412866318 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b/DB/xtb/dibromoethane.cosmo @@ -0,0 +1,507 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=187.7946428545333 +$coord_rad +#atom x y z element radius [A] + 1 -2.96651139403025 -0.35559156763357 -3.06069161165646 br 2.16000 + 2 -2.96651139403025 -0.35559156763357 3.06069161165646 br 2.16000 + 3 -1.06590985863906 0.65672248140636 0.00000000000000 c 2.23908 + 4 1.53547805342454 -0.47199481457266 0.00000000000000 c 2.23908 + 5 -1.11000840616804 2.70984532628096 0.00000000000000 h 1.20991 + 6 2.55241743619996 0.17558077525094 -1.68082737320241 h 1.20991 + 7 2.55241743619996 0.17558077525094 1.68082737320241 h 1.20991 + 8 1.46893414842492 -2.53492935349154 0.00000000000000 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +br1 -1.569810371 -0.188170971 -1.619648401 COSM 1 br br 0.000 +br2 -1.569810371 -0.188170971 1.619648401 COSM 1 br br 0.000 +c3 -0.564055258 0.347522603 0.000000000 COSM 1 c c 0.000 +c4 0.812540069 -0.249768923 0.000000000 COSM 1 c c 0.000 +h5 -0.587391207 1.433988525 0.000000000 COSM 1 h h 0.000 +h6 1.350681265 0.092913354 -0.889455624 COSM 1 h h 0.000 +h7 1.350681265 0.092913354 0.889455624 COSM 1 h h 0.000 +h8 0.777326548 -1.341426970 0.000000000 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=-.3988096745205505E-11 + correction=.000000000000000 + total=-.3988096745205505E-11 +$cosmo_energy + Total energy [a.u.] = -14.4848877519 + Total energy + OC corr. [a.u.] = -14.4848877519 + Total energy corrected [a.u.] = -14.4848877519 + Dielectric energy [a.u.] = 0.0051087898 + Diel. energy + OC corr. [a.u.] = 0.0051087898 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 -7.048319445 -0.355591568 -3.060691612 -0.000665918 0.224450193 -0.002966884 -0.046930017 + 2 1 -2.966511394 3.726216483 -3.060691612 -0.000442412 0.224450193 -0.001971092 0.001648783 + 3 1 -2.966511394 -4.437399618 -3.060691612 -0.000658946 0.224450193 -0.002935821 -0.034609344 + 4 1 -2.966511394 -0.355591568 -7.142499662 -0.000644457 0.224450193 -0.002871270 -0.034914583 + 5 1 -5.323144371 2.001041409 -0.704058635 -0.001620660 0.574203488 -0.002822450 -0.028610724 + 6 1 -5.323144371 -2.712224544 -0.704058635 -0.001941155 0.574203488 -0.003380604 -0.052815951 + 7 1 -0.609878417 2.001041409 -5.417324588 -0.001337554 0.574203488 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451 8 1.468934148 -3.628668667 2.007815862 0.000303840 0.178345189 0.001703660 0.043809555 + 452 8 1.468934148 -3.628668667 -2.007815862 0.000303840 0.178345189 0.001703660 0.043809555 + 453 8 1.468934148 -4.542745215 1.093739313 0.000816979 0.178345189 0.004580884 0.042398540 + 454 8 1.468934148 -4.542745215 -1.093739313 0.000816979 0.178345189 0.004580884 0.042398540 diff --git a/DB/xtb/dibutylether.cosmo b/DB/xtb/dibutylether.cosmo new file mode 100644 index 0000000..ac07f62 --- /dev/null +++ b/DB/xtb/dibutylether.cosmo @@ -0,0 +1,1344 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=418.6558155402464 +$coord_rad +#atom x y z element radius [A] + 1 0.00000000000000 0.00000000000000 -0.45220290081478 o 1.83158 + 2 4.51712640000326 -0.00361446890771 -0.70918536095681 c 2.23908 + 3 -4.51712640000326 0.00361446890771 -0.70918536095681 c 2.23908 + 4 2.24748074549636 -0.00101626386053 1.04254166227521 c 2.23908 + 5 -2.24748074549636 0.00101626386053 1.04254166227521 c 2.23908 + 6 7.01660075383041 -0.00439570476368 0.74010986101613 c 2.23908 + 7 -7.01660075383041 0.00439570476368 0.74010986101613 c 2.23908 + 8 9.30395103759714 -0.01244612409241 -1.02229412743333 c 2.23908 + 9 -9.30395103759714 0.01244612409241 -1.02229412743333 c 2.23908 + 10 4.42268897455384 1.66471934572762 -1.94120083809475 h 1.20991 + 11 4.42087207345938 -1.67377862705441 -1.93852094112052 h 1.20991 + 12 -4.42268897455384 -1.66471934572762 -1.94120083809475 h 1.20991 + 13 -4.42087207345938 1.67377862705441 -1.93852094112052 h 1.20991 + 14 2.27828301965397 -1.68323306723251 2.27575067992554 h 1.20991 + 15 2.28076530862015 1.68220092114206 2.27432942268226 h 1.20991 + 16 -2.27828301965397 1.68323306723251 2.27575067992554 h 1.20991 + 17 -2.28076530862015 -1.68220092114206 2.27432942268226 h 1.20991 + 18 7.09053686150156 -1.66480281338012 1.98381801355719 h 1.20991 + 19 7.09616789654928 1.66132318133882 1.97632107560655 h 1.20991 + 20 -7.09053686150156 1.66480281338012 1.98381801355719 h 1.20991 + 21 -7.09616789654928 -1.66132318133882 1.97632107560655 h 1.20991 + 22 9.29251693103163 -1.68835623697622 -2.23956690995307 h 1.20991 + 23 9.29809559142149 1.65741680528858 -2.24787274827621 h 1.20991 + 24 11.07698827113382 -0.01282102604068 0.04442751565696 h 1.20991 + 25 -9.29251693103163 1.68835623697622 -2.23956690995307 h 1.20991 + 26 -9.29809559142149 -1.65741680528857 -2.24787274827621 h 1.20991 + 27 -11.07698827113382 0.01282102604068 0.04442751565696 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +o1 0.000000000 0.000000000 -0.239295492 COSM 1 o o 0.000 +c2 2.390360571 -0.001912695 -0.375284766 COSM 1 c c 0.000 +c3 -2.390360571 0.001912695 -0.375284766 COSM 1 c c 0.000 +c4 1.189315703 -0.000537784 0.551689340 COSM 1 c c 0.000 +c5 -1.189315703 0.000537784 0.551689340 COSM 1 c c 0.000 +c6 3.713025561 -0.002326107 0.391649308 COSM 1 c c 0.000 +c7 -3.713025561 0.002326107 0.391649308 COSM 1 c c 0.000 +c8 4.923439317 -0.006586206 -0.540974805 COSM 1 c c 0.000 +c9 -4.923439317 0.006586206 -0.540974805 COSM 1 c c 0.000 +h10 2.340386433 0.880931622 -1.027239341 COSM 1 h h 0.000 +h11 2.339424971 -0.885725588 -1.025821200 COSM 1 h h 0.000 +h12 -2.340386433 -0.880931622 -1.027239341 COSM 1 h h 0.000 +h13 -2.339424971 0.885725588 -1.025821200 COSM 1 h h 0.000 +h14 1.205615566 -0.890728662 1.204275509 COSM 1 h h 0.000 +h15 1.206929137 0.890182474 1.203523412 COSM 1 h h 0.000 +h16 -1.205615566 0.890728662 1.204275509 COSM 1 h h 0.000 +h17 -1.206929137 -0.890182474 1.203523412 COSM 1 h h 0.000 +h18 3.752150868 -0.880975791 1.049791381 COSM 1 h h 0.000 +h19 3.755130684 0.879134449 1.045824172 COSM 1 h h 0.000 +h20 -3.752150868 0.880975791 1.049791381 COSM 1 h h 0.000 +h21 -3.755130684 -0.879134449 1.045824172 COSM 1 h h 0.000 +h22 4.917388648 -0.893439727 -1.185127881 COSM 1 h h 0.000 +h23 4.920340748 0.877067284 -1.189523142 COSM 1 h h 0.000 +h24 5.861690302 -0.006784595 0.023510031 COSM 1 h h 0.000 +h25 -4.917388648 0.893439727 -1.185127881 COSM 1 h h 0.000 +h26 -4.920340748 -0.877067284 -1.189523142 COSM 1 h h 0.000 +h27 -5.861690302 0.006784595 0.023510031 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=.1719724552522446E-10 + correction=.000000000000000 + total=.1719724552522446E-10 +$cosmo_energy + Total energy [a.u.] = -30.3855461888 + Total energy + OC corr. [a.u.] = -30.3855461888 + Total energy corrected [a.u.] = -30.3855461888 + Dielectric energy [a.u.] = 0.0026042510 + Diel. energy + OC corr. [a.u.] = 0.0026042510 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 0.000000000 3.461181644 -0.452202901 -0.001392935 0.161385165 -0.008631120 -0.065795192 + 2 1 0.000000000 -3.461181644 -0.452202901 -0.001392935 0.161385165 -0.008631120 -0.065795192 + 3 1 0.000000000 0.000000000 -3.913384545 -0.001379712 0.161385165 -0.008549186 -0.083958592 + 4 1 1.998314154 1.998314154 -2.450517055 -0.000385564 0.412866318 -0.000933870 -0.067785920 + 5 1 -1.998314154 1.998314154 -2.450517055 -0.000357580 0.412866318 -0.000866091 -0.067755198 + 6 1 1.998314154 -1.998314154 -2.450517055 -0.000357580 0.412866318 -0.000866091 -0.067755198 + 7 1 -1.998314154 -1.998314154 -2.450517055 -0.000385564 0.412866318 -0.000933870 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2.052243377 0.000114150 0.178345189 0.000640050 0.009394919 + 1252 27 -11.076988271 2.020636888 1.138166829 0.000001084 0.178345189 0.000006077 0.007540230 + 1253 27 -11.076988271 -1.994994836 1.138166829 0.000001057 0.178345189 0.000005929 0.007522860 diff --git a/DB/xtb/dichloroethane.cosmo b/DB/xtb/dichloroethane.cosmo new file mode 100644 index 0000000..d316be4 --- /dev/null +++ b/DB/xtb/dichloroethane.cosmo @@ -0,0 +1,477 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=197.4886222976596 +$coord_rad +#atom x y z element radius [A] + 1 3.21752404871071 -0.33577267006750 -2.40844272386741 cl 2.38497 + 2 -3.21752404871071 0.33577267006750 -2.40844272386741 cl 2.38497 + 3 1.26294322366977 0.64499844164648 0.26787180624684 c 2.23908 + 4 -1.26294322366977 -0.64499844164648 0.26787180624684 c 2.23908 + 5 1.10206888273697 2.69788957436528 0.16463261746884 h 1.20991 + 6 2.29245101119828 0.10269556731890 1.97543306075804 h 1.20991 + 7 -2.29245101119828 -0.10269556731890 1.97543306075804 h 1.20991 + 8 -1.10206888273697 -2.69788957436528 0.16463261746884 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +cl1 1.702640560 -0.177683262 -1.274493121 COSM 1 cl cl 0.000 +cl2 -1.702640560 0.177683262 -1.274493121 COSM 1 cl cl 0.000 +c3 0.668320835 0.341318508 0.141751668 COSM 1 c c 0.000 +c4 -0.668320835 -0.341318508 0.141751668 COSM 1 c c 0.000 +h5 0.583189792 1.427661813 0.087119837 COSM 1 h h 0.000 +h6 1.213112945 0.054344159 1.045354254 COSM 1 h h 0.000 +h7 -1.213112945 -0.054344159 1.045354254 COSM 1 h h 0.000 +h8 -0.583189792 -1.427661813 0.087119837 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=-.5365291544379147E-11 + correction=.000000000000000 + total=-.5365291544379147E-11 +$cosmo_energy + Total energy [a.u.] = -15.4200413598 + Total energy + OC corr. [a.u.] = -15.4200413598 + Total energy corrected [a.u.] = -15.4200413598 + Dielectric energy [a.u.] = 0.0079708931 + Diel. energy + OC corr. [a.u.] = 0.0079708931 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 7.724471378 -0.335772670 -2.408442724 -0.000818789 0.273640133 -0.002992212 -0.034530489 + 2 1 3.217524049 4.171174659 -2.408442724 -0.000546330 0.273640133 -0.001996528 -0.008089365 + 3 1 3.217524049 -4.842719999 -2.408442724 -0.000806174 0.273640133 -0.002946111 -0.025178168 + 4 1 3.217524049 -0.335772670 -6.915390053 -0.000892597 0.273640133 -0.003261938 -0.054957146 + 5 1 5.819611302 2.266314584 0.193644530 -0.001657051 0.700044481 -0.002367066 0.003395917 + 6 1 5.819611302 -2.937859924 0.193644530 -0.001894173 0.700044481 -0.002705789 -0.010364386 + 7 1 5.819611302 2.266314584 -5.010529977 -0.002161478 0.700044481 -0.003087630 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0.003128621 0.060307643 + 420 8 -3.109884744 -3.791628888 0.164632617 0.000183833 0.178345189 0.001030771 0.058455629 + 421 8 -1.102068883 -3.791628888 2.172448479 0.000243394 0.178345189 0.001364734 0.095424525 + 422 8 -1.102068883 -3.791628888 -1.843183244 0.000464830 0.178345189 0.002606350 0.025653691 + 423 8 -1.102068883 -4.705705436 1.258371931 0.001021372 0.178345189 0.005726938 0.075695200 + 424 8 -1.102068883 -4.705705436 -0.929106696 0.001004341 0.178345189 0.005631446 0.046590043 diff --git a/DB/xtb/diethylether.cosmo b/DB/xtb/diethylether.cosmo new file mode 100644 index 0000000..d760558 --- /dev/null +++ b/DB/xtb/diethylether.cosmo @@ -0,0 +1,804 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=250.2286498045344 +$coord_rad +#atom x y z element radius [A] + 1 0.00000000000000 0.00000000000000 -0.62173093968902 o 1.83158 + 2 0.00000000000000 2.24657514847391 0.87957839725309 c 2.23908 + 3 0.00000000000000 -2.24657514847391 0.87957839725309 c 2.23908 + 4 0.00000000000000 4.50749226336242 -0.87355304406579 c 2.23908 + 5 0.00000000000000 -4.50749226336242 -0.87355304406579 c 2.23908 + 6 -1.68150367634266 2.26824210022207 2.11055027200557 h 1.20991 + 7 1.68150367634266 2.26824210022207 2.11055027200557 h 1.20991 + 8 1.68150367634266 -2.26824210022207 2.11055027200557 h 1.20991 + 9 -1.68150367634266 -2.26824210022207 2.11055027200557 h 1.20991 + 10 0.00000000000000 6.25723944147723 0.22949408240081 h 1.20991 + 11 1.68019112292824 4.49849880545587 -2.08094174424022 h 1.20991 + 12 -1.68019112292824 4.49849880545587 -2.08094174424022 h 1.20991 + 13 0.00000000000000 -6.25723944147723 0.22949408240081 h 1.20991 + 14 -1.68019112292824 -4.49849880545587 -2.08094174424022 h 1.20991 + 15 1.68019112292824 -4.49849880545587 -2.08094174424022 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +o1 0.000000000 0.000000000 -0.329005875 COSM 1 o o 0.000 +c2 0.000000000 1.188836481 0.465452886 COSM 1 c c 0.000 +c3 0.000000000 -1.188836481 0.465452886 COSM 1 c c 0.000 +c4 0.000000000 2.385262405 -0.462264406 COSM 1 c c 0.000 +c5 0.000000000 -2.385262405 -0.462264406 COSM 1 c c 0.000 +h6 -0.889813508 1.200302140 1.116855210 COSM 1 h h 0.000 +h7 0.889813508 1.200302140 1.116855210 COSM 1 h h 0.000 +h8 0.889813508 -1.200302140 1.116855210 COSM 1 h h 0.000 +h9 -0.889813508 -1.200302140 1.116855210 COSM 1 h h 0.000 +h10 0.000000000 3.311188823 0.121443050 COSM 1 h h 0.000 +h11 0.889118935 2.380503272 -1.101187050 COSM 1 h h 0.000 +h12 -0.889118935 2.380503272 -1.101187050 COSM 1 h h 0.000 +h13 0.000000000 -3.311188823 0.121443050 COSM 1 h h 0.000 +h14 -0.889118935 -2.380503272 -1.101187050 COSM 1 h h 0.000 +h15 0.889118935 -2.380503272 -1.101187050 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=-.6247330848848558E-11 + correction=.000000000000000 + total=-.6247330848848558E-11 +$cosmo_energy + Total energy [a.u.] = -17.7268836025 + Total energy + OC corr. [a.u.] = -17.7268836025 + Total energy corrected [a.u.] = -17.7268836025 + Dielectric energy [a.u.] = 0.0027836690 + Diel. energy + OC corr. [a.u.] = 0.0027836690 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 3.461181644 0.000000000 -0.621730940 -0.001409851 0.161385165 -0.008735940 -0.063397787 + 2 1 -3.461181644 0.000000000 -0.621730940 -0.001409851 0.161385165 -0.008735940 -0.063397787 + 3 1 0.000000000 0.000000000 -4.082912584 -0.001410804 0.161385165 -0.008741844 -0.083357733 + 4 1 1.998314154 1.998314154 -2.620045094 -0.000375495 0.412866318 -0.000909484 -0.067222633 + 5 1 -1.998314154 1.998314154 -2.620045094 -0.000375495 0.412866318 -0.000909484 -0.067222633 + 6 1 1.998314154 -1.998314154 -2.620045094 -0.000375495 0.412866318 -0.000909484 -0.067222633 + 7 1 -1.998314154 -1.998314154 -2.620045094 -0.000375495 0.412866318 -0.000909484 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0.178345189 0.001310076 0.004049468 + 736 15 1.680191123 -2.490682944 -3.174681057 0.000007604 0.178345189 0.000042639 -0.047235878 + 737 15 1.680191123 -6.506314667 -3.174681057 0.000006370 0.178345189 0.000035718 0.009270715 diff --git a/DB/xtb/diisopropylether.cosmo b/DB/xtb/diisopropylether.cosmo new file mode 100644 index 0000000..32a8e19 --- /dev/null +++ b/DB/xtb/diisopropylether.cosmo @@ -0,0 +1,1050 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=322.5843956700168 +$coord_rad +#atom x y z element radius [A] + 1 0.00000000000000 0.00000000000000 1.15723944995413 o 1.83158 + 2 -2.28071254039834 -0.22576697278993 -0.30995437273879 c 2.23908 + 3 2.28071254039834 0.22576697278993 -0.30995437273879 c 2.23908 + 4 -4.16720677745947 -1.67240138476681 1.29928734098007 c 2.23908 + 5 -3.26081898446254 2.38316799000419 -1.04273550188868 c 2.23908 + 6 4.16720677745947 1.67240138476680 1.29928734098007 c 2.23908 + 7 3.26081898446254 -2.38316799000419 -1.04273550188868 c 2.23908 + 8 -1.87623011274804 -1.32058991800431 -2.03421988972420 h 1.20991 + 9 1.87623011274804 1.32058991800431 -2.03421988972420 h 1.20991 + 10 -5.96714136961707 -1.87167879289564 0.29920647826099 h 1.20991 + 11 -3.44881311392912 -3.55831915655815 1.75165210617286 h 1.20991 + 12 -4.51699356656695 -0.65673366333633 3.07051455903451 h 1.20991 + 13 -4.95383819445015 2.21648745903872 -2.22255731408904 h 1.20991 + 14 -1.84277151998525 3.44814357197097 -2.10822516192981 h 1.20991 + 15 -3.74797352240053 3.45874735701161 0.65871845022934 h 1.20991 + 16 5.96714136961707 1.87167879289564 0.29920647826099 h 1.20991 + 17 3.44881311392912 3.55831915655815 1.75165210617286 h 1.20991 + 18 4.51699356656695 0.65673366333633 3.07051455903451 h 1.20991 + 19 4.95383819445015 -2.21648745903872 -2.22255731408904 h 1.20991 + 20 1.84277151998525 -3.44814357197097 -2.10822516192981 h 1.20991 + 21 3.74797352240053 -3.45874735701161 0.65871845022934 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +o1 0.000000000 0.000000000 0.612384801 COSM 1 o o 0.000 +c2 -1.206901213 -0.119470748 -0.164020806 COSM 1 c c 0.000 +c3 1.206901213 0.119470748 -0.164020806 COSM 1 c c 0.000 +c4 -2.205191064 -0.884996782 0.687553315 COSM 1 c c 0.000 +c5 -1.725551256 1.261118307 -0.551791916 COSM 1 c c 0.000 +c6 2.205191064 0.884996782 0.687553315 COSM 1 c c 0.000 +c7 1.725551256 -1.261118307 -0.551791916 COSM 1 c c 0.000 +h8 -0.992858310 -0.698826154 -1.076462907 COSM 1 h h 0.000 +h9 0.992858310 0.698826154 -1.076462907 COSM 1 h h 0.000 +h10 -3.157675520 -0.990449855 0.158333264 COSM 1 h h 0.000 +h11 -1.825033474 -1.882981581 0.926934462 COSM 1 h h 0.000 +h12 -2.390290279 -0.347528521 1.624846481 COSM 1 h h 0.000 +h13 -2.621458522 1.172914760 -1.176126790 COSM 1 h h 0.000 +h14 -0.975152784 1.824679168 -1.115624815 COSM 1 h h 0.000 +h15 -1.983342359 1.830290449 0.348578825 COSM 1 h h 0.000 +h16 3.157675520 0.990449855 0.158333264 COSM 1 h h 0.000 +h17 1.825033474 1.882981581 0.926934462 COSM 1 h h 0.000 +h18 2.390290279 0.347528521 1.624846481 COSM 1 h h 0.000 +h19 2.621458522 -1.172914760 -1.176126790 COSM 1 h h 0.000 +h20 0.975152784 -1.824679168 -1.115624815 COSM 1 h h 0.000 +h21 1.983342359 -1.830290449 0.348578825 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=-.5609383400481671E-12 + correction=.000000000000000 + total=-.5609383400481671E-12 +$cosmo_energy + Total energy [a.u.] = -24.0621948042 + Total energy + OC corr. [a.u.] = -24.0621948042 + Total energy corrected [a.u.] = -24.0621948042 + Dielectric energy [a.u.] = 0.0029390606 + Diel. energy + OC corr. [a.u.] = 0.0029390606 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 0.000000000 3.461181644 1.157239450 -0.001462066 0.161385165 -0.009059479 -0.067585358 + 2 1 0.000000000 -3.461181644 1.157239450 -0.001462066 0.161385165 -0.009059479 -0.067585358 + 3 1 0.000000000 0.000000000 4.618421094 -0.001432805 0.161385165 -0.008878168 -0.089464105 + 4 1 -1.998314154 1.998314154 3.155553604 -0.003942830 0.412866318 -0.009549896 -0.077215546 + 5 1 1.998314154 -1.998314154 3.155553604 -0.003942830 0.412866318 -0.009549896 -0.077215546 + 6 1 0.640718839 0.640718839 4.497709044 -0.003132592 0.346175271 -0.009049151 -0.088256627 + 7 1 -0.640718839 0.640718839 4.497709044 -0.003119953 0.346175271 -0.009012639 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fepsi=.5000000000000000 + area=256.7325278605539 +$coord_rad +#atom x y z element radius [A] + 1 2.80794218138448 3.06350855682401 0.00000000000000 o 1.83158 + 2 -0.66532761944491 0.54183798649896 0.00000000000000 n 2.21581 + 3 1.86781043348436 0.91082463255060 0.00000000000000 c 2.23908 + 4 -1.90078501778883 -1.92275567038123 0.00000000000000 c 2.23908 + 5 -2.39963749155019 2.68822768811897 0.00000000000000 c 2.23908 + 6 3.56218420115655 -1.39674220865895 0.00000000000000 c 2.23908 + 7 -0.53257456571984 -3.45728440209666 0.00000000000000 h 1.20991 + 8 -3.10198911059538 -2.11161143512236 -1.68003287247313 h 1.20991 + 9 -3.10198911059538 -2.11161143512236 1.68003287247313 h 1.20991 + 10 -3.61122789286297 2.62012776364681 -1.68108129565341 h 1.20991 + 11 -1.32558353668293 4.44465872853538 0.00000000000000 h 1.20991 + 12 -3.61122789286297 2.62012776364681 1.68108129565341 h 1.20991 + 13 5.51609691184409 -0.74385585359536 0.00000000000000 h 1.20991 + 14 3.24853746125105 -2.57263354402191 1.67301144849703 h 1.20991 + 15 3.24853746125105 -2.57263354402191 -1.67301144849703 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +o1 1.485899150 1.621139064 0.000000000 COSM 1 o o 0.000 +n2 -0.352076247 0.286728341 0.000000000 COSM 1 n n 0.000 +c3 0.988402807 0.481987683 0.000000000 COSM 1 c c 0.000 +c4 -1.005852208 -1.017478577 0.000000000 COSM 1 c c 0.000 +c5 -1.269833593 1.422548962 0.000000000 COSM 1 c c 0.000 +c6 1.885026875 -0.739124215 0.000000000 COSM 1 c c 0.000 +h7 -0.281826349 -1.829516287 0.000000000 COSM 1 h h 0.000 +h8 -1.641502098 -1.117416753 -0.889035192 COSM 1 h h 0.000 +h9 -1.641502098 -1.117416753 0.889035192 COSM 1 h h 0.000 +h10 -1.910979682 1.386512031 -0.889589994 COSM 1 h h 0.000 +h11 -0.701468664 2.352012328 0.000000000 COSM 1 h h 0.000 +h12 -1.910979682 1.386512031 0.889589994 COSM 1 h h 0.000 +h13 2.918993050 -0.393631602 0.000000000 COSM 1 h h 0.000 +h14 1.719052153 -1.361379170 0.885319614 COSM 1 h h 0.000 +h15 1.719052153 -1.361379170 -0.885319614 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=-.2870345888056347E-11 + correction=.000000000000000 + total=-.2870345888056347E-11 +$cosmo_energy + Total energy [a.u.] = -20.1682886586 + Total energy + OC corr. [a.u.] = -20.1682886586 + Total energy corrected [a.u.] = -20.1682886586 + Dielectric energy [a.u.] = 0.0143907087 + Diel. energy + OC corr. [a.u.] = 0.0143907087 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 6.269123826 3.063508557 0.000000000 -0.002032608 0.161385165 -0.012594763 -0.141376534 + 2 1 2.807942181 6.524690201 0.000000000 -0.002012944 0.161385165 -0.012472919 -0.152783732 + 3 1 2.807942181 3.063508557 3.461181644 -0.002091399 0.161385165 -0.012959054 -0.120193270 + 4 1 2.807942181 3.063508557 -3.461181644 -0.002091399 0.161385165 -0.012959054 -0.120193270 + 5 1 4.806256335 5.061822711 1.998314154 -0.005071509 0.412866318 -0.012283659 -0.155184269 + 6 1 0.809628027 5.061822711 1.998314154 -0.005248226 0.412866318 -0.012711683 -0.117642077 + 7 1 4.806256335 5.061822711 -1.998314154 -0.005071509 0.412866318 -0.012283659 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0.178345189 0.001204866 0.018854456 + 715 15 3.248537461 -3.666372857 -3.680827310 0.000781105 0.178345189 0.004379737 0.043657114 + 716 15 3.248537461 -4.580449406 -2.766750762 0.000778342 0.178345189 0.004364243 0.051664558 diff --git a/DB/xtb/dimethylformamide.cosmo b/DB/xtb/dimethylformamide.cosmo new file mode 100644 index 0000000..25b7dfb --- /dev/null +++ b/DB/xtb/dimethylformamide.cosmo @@ -0,0 +1,665 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=219.6338908513113 +$coord_rad +#atom x y z element radius [A] + 1 4.64294049605202 -0.03430872785395 0.00000000000000 o 1.83158 + 2 0.30527262779313 -0.12934755781487 0.00000000000000 n 2.21581 + 3 -0.03486483440711 2.60400853746920 0.00000000000000 c 2.23908 + 4 -1.97823359995471 -1.66819788049295 0.00000000000000 c 2.23908 + 5 2.61164082279129 -1.18964148896495 0.00000000000000 c 2.23908 + 6 -1.09484717917879 3.18776726903355 1.68217914915800 h 1.20991 + 7 -1.09484717917879 3.18776726903355 -1.68217914915800 h 1.20991 + 8 1.81288996667485 3.51841094817582 0.00000000000000 h 1.20991 + 9 -3.11761452257945 -1.26479719287947 1.68325162310815 h 1.20991 + 10 -1.47101587095960 -3.67000596404566 0.00000000000000 h 1.20991 + 11 -3.11761452257945 -1.26479719287947 -1.68325162310815 h 1.20991 + 12 2.53610482295555 -3.27685802935039 0.00000000000000 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +o1 2.456938530 -0.018155399 0.000000000 COSM 1 o o 0.000 +n2 0.161543333 -0.068447786 0.000000000 COSM 1 n n 0.000 +c3 -0.018449678 1.377982103 0.000000000 COSM 1 c c 0.000 +c4 -1.046836236 -0.882772384 0.000000000 COSM 1 c c 0.000 +c5 1.382020935 -0.629531224 0.000000000 COSM 1 c c 0.000 +h6 -0.579368230 1.686893949 0.890170953 COSM 1 h h 0.000 +h7 -0.579368230 1.686893949 -0.890170953 COSM 1 h h 0.000 +h8 0.959340145 1.861863065 0.000000000 COSM 1 h h 0.000 +h9 -1.649770711 -0.669301913 0.890738482 COSM 1 h h 0.000 +h10 -0.778428148 -1.942083700 0.000000000 COSM 1 h h 0.000 +h11 -1.649770711 -0.669301913 -0.890738482 COSM 1 h h 0.000 +h12 1.342049001 -1.734038753 0.000000000 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=-.1523478446261578E-10 + correction=.000000000000000 + total=-.1523478446261578E-10 +$cosmo_energy + Total energy [a.u.] = -16.9969350146 + Total energy + OC corr. [a.u.] = -16.9969350146 + Total energy corrected [a.u.] = -16.9969350146 + Dielectric energy [a.u.] = 0.0134528148 + Diel. energy + OC corr. [a.u.] = 0.0134528148 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 8.104122140 -0.034308728 0.000000000 -0.001873619 0.161385165 -0.011609610 -0.151264715 + 2 1 4.642940496 3.426872916 0.000000000 -0.001811567 0.161385165 -0.011225116 -0.107439677 + 3 1 4.642940496 -0.034308728 3.461181644 -0.001920529 0.161385165 -0.011900282 -0.111238870 + 4 1 4.642940496 -0.034308728 -3.461181644 -0.001920529 0.161385165 -0.011900282 -0.111238870 + 5 1 6.641254650 1.964005426 1.998314154 -0.004755009 0.412866318 -0.011517068 -0.141394875 + 6 1 6.641254650 -2.032622882 1.998314154 -0.004649794 0.412866318 -0.011262227 -0.130046408 + 7 1 6.641254650 1.964005426 -1.998314154 -0.004755009 0.412866318 -0.011517068 -0.141394875 + 8 1 6.641254650 -2.032622882 -1.998314154 -0.004649794 0.412866318 -0.011262227 -0.130046408 + 9 1 5.283659335 0.606410111 3.340469595 -0.003954115 0.346175271 -0.011422291 -0.123647867 + 10 1 4.002221657 0.606410111 3.340469595 -0.003879144 0.346175271 -0.011205724 -0.102408780 + 11 1 5.283659335 -0.675027567 3.340469595 -0.004062826 0.346175271 -0.011736328 -0.118352850 + 12 1 4.002221657 -0.675027567 3.340469595 -0.000804946 0.346175271 -0.002325255 -0.093830279 + 13 1 5.283659335 0.606410111 -3.340469595 -0.003954115 0.346175271 -0.011422291 -0.123647867 + 14 1 4.002221657 0.606410111 -3.340469595 -0.003879144 0.346175271 -0.011205724 -0.102408780 + 15 1 5.283659335 -0.675027567 -3.340469595 -0.004062826 0.346175271 -0.011736328 -0.118352850 + 16 1 4.002221657 -0.675027567 -3.340469595 -0.000804946 0.346175271 -0.002325255 -0.093830279 + 17 1 5.283659335 3.306160867 0.640718839 -0.003917205 0.346175271 -0.011315670 -0.121995378 + 18 1 4.002221657 3.306160867 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0.032764626 + 600 12 4.543920685 -4.370597343 0.000000000 -0.000038343 0.178345189 -0.000214993 -0.039558208 + 601 12 2.536104823 -4.370597343 2.007815862 0.000009881 0.178345189 0.000055405 0.007307683 + 602 12 2.536104823 -4.370597343 -2.007815862 0.000009881 0.178345189 0.000055405 0.007307683 + 603 12 2.536104823 -5.284673891 1.093739313 0.000079681 0.178345189 0.000446782 0.010781194 + 604 12 2.536104823 -5.284673891 -1.093739313 0.000079681 0.178345189 0.000446782 0.010781194 diff --git a/DB/xtb/dimethylpyridine.cosmo b/DB/xtb/dimethylpyridine.cosmo new file mode 100644 index 0000000..01a23b8 --- /dev/null +++ b/DB/xtb/dimethylpyridine.cosmo @@ -0,0 +1,878 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=314.7176591130611 +$coord_rad +#atom x y z element radius [A] + 1 -1.96391903781304 -2.83841978355346 0.00000000000000 n 2.21581 + 2 0.32902324446648 1.10196744838699 0.00000000000000 c 2.23908 + 3 0.22760319830336 -1.56051772781523 0.00000000000000 c 2.23908 + 4 -1.95134520374319 2.41142324818173 0.00000000000000 c 2.23908 + 5 2.81441689343415 2.47195832367851 0.00000000000000 c 2.23908 + 6 2.61422718470004 -3.09332369474773 0.00000000000000 c 2.23908 + 7 -4.22573446469250 1.09130175542586 0.00000000000000 c 2.23908 + 8 -4.13481340892761 -1.52721030734187 0.00000000000000 c 2.23908 + 9 -1.94605392802524 4.46689043287712 0.00000000000000 h 1.20991 + 10 2.52663807448073 4.51711705382075 0.00000000000000 h 1.20991 + 11 3.94593721563214 1.97659044890438 1.66332364242911 h 1.20991 + 12 3.94593721563214 1.97659044890438 -1.66332364242911 h 1.20991 + 13 3.77476884200714 -2.66347604109693 1.66223825526376 h 1.20991 + 14 2.16863791227543 -5.10713223218521 0.00000000000000 h 1.20991 + 15 3.77476884200714 -2.66347604109693 -1.66223825526376 h 1.20991 + 16 -6.02690364833543 2.07409555719907 0.00000000000000 h 1.20991 + 17 -5.87035397288608 -2.63475757486379 0.00000000000000 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +n1 -1.039261295 -1.502027204 0.000000000 COSM 1 n n 0.000 +c2 0.174111619 0.583136115 0.000000000 COSM 1 c c 0.000 +c3 0.120442437 -0.825790495 0.000000000 COSM 1 c c 0.000 +c4 -1.032607508 1.276070347 0.000000000 COSM 1 c c 0.000 +c5 1.489325420 1.308104133 0.000000000 COSM 1 c c 0.000 +c6 1.383389579 -1.636916557 0.000000000 COSM 1 c c 0.000 +c7 -2.236162586 0.577492073 0.000000000 COSM 1 c c 0.000 +c8 -2.188049230 -0.808164966 0.000000000 COSM 1 c c 0.000 +h9 -1.029807485 2.363776840 0.000000000 COSM 1 h h 0.000 +h10 1.337039413 2.390355626 0.000000000 COSM 1 h h 0.000 +h11 2.088100244 1.045966718 0.880193048 COSM 1 h h 0.000 +h12 2.088100244 1.045966718 -0.880193048 COSM 1 h h 0.000 +h13 1.997521833 -1.409450954 0.879618685 COSM 1 h h 0.000 +h14 1.147593868 -2.702578241 0.000000000 COSM 1 h h 0.000 +h15 1.997521833 -1.409450954 -0.879618685 COSM 1 h h 0.000 +h16 -3.189300359 1.097564204 0.000000000 COSM 1 h h 0.000 +h17 -3.106457831 -1.394253794 0.000000000 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=-.4532109693230427E-11 + correction=.000000000000000 + total=-.4532109693230427E-11 +$cosmo_energy + Total energy [a.u.] = -22.5009747678 + Total energy + OC corr. [a.u.] = -22.5009747678 + Total energy corrected [a.u.] = -22.5009747678 + Dielectric energy [a.u.] = 0.0020210983 + Diel. energy + OC corr. [a.u.] = 0.0020210983 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 -1.963919038 -7.025702200 0.000000000 -0.000910528 0.236199696 -0.003854907 -0.045541046 + 2 1 -1.963919038 -2.838419784 4.187282417 -0.000908813 0.236199696 -0.003847647 -0.041540884 + 3 1 -1.963919038 -2.838419784 -4.187282417 -0.000908813 0.236199696 -0.003847647 -0.041540884 + 4 1 0.453609593 -5.255948414 2.417528630 -0.001604221 0.604261852 -0.002654845 -0.029942613 + 5 1 -4.381447668 -5.255948414 2.417528630 -0.002356736 0.604261852 -0.003900190 -0.045327730 + 6 1 0.453609593 -5.255948414 -2.417528630 -0.001604221 0.604261852 -0.002654845 -0.029942613 + 7 1 -4.381447668 -5.255948414 -2.417528630 -0.002356736 0.604261852 -0.003900190 -0.045327730 + 8 1 -1.188787593 -2.063288339 4.041246902 -0.002151345 0.506654336 -0.004246179 -0.037199665 + 9 1 -2.739050483 -2.063288339 4.041246902 -0.002058771 0.506654336 -0.004063462 -0.041722017 + 10 1 -1.188787593 -3.613551228 4.041246902 -0.002003247 0.506654336 -0.003953873 -0.040225033 + 11 1 -2.739050483 -3.613551228 4.041246902 -0.001888834 0.506654336 -0.003728052 -0.044148135 + 12 1 -1.188787593 -2.063288339 -4.041246902 -0.002151345 0.506654336 -0.004246179 -0.037199665 + 13 1 -2.739050483 -2.063288339 -4.041246902 -0.002058771 0.506654336 -0.004063462 -0.041722017 + 14 1 -1.188787593 -3.613551228 -4.041246902 -0.002003247 0.506654336 -0.003953873 -0.040225033 + 15 1 -2.739050483 -3.613551228 -4.041246902 -0.001888834 0.506654336 -0.003728052 -0.044148135 + 16 1 -1.188787593 -6.879666686 0.775131445 -0.001917694 0.506654336 -0.003785014 -0.041905928 + 17 1 -2.739050483 -6.879666686 0.775131445 -0.001937339 0.506654336 -0.003823788 -0.047510506 + 18 1 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+ 807 17 -5.870353973 -4.642573437 -1.093739313 0.000054849 0.178345189 0.000307545 -0.029918845 diff --git a/DB/xtb/dimethylsulfoxide.cosmo b/DB/xtb/dimethylsulfoxide.cosmo new file mode 100644 index 0000000..9a43fc4 --- /dev/null +++ b/DB/xtb/dimethylsulfoxide.cosmo @@ -0,0 +1,584 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=205.3319430932449 +$coord_rad +#atom x y z element radius [A] + 1 1.46599092662259 1.33097016732648 0.00000000000000 s 2.54806 + 2 3.97064738365119 -0.14917772928111 0.00000000000000 o 1.83158 + 3 -0.41981778667626 0.02678416109544 2.58470940186792 c 2.23908 + 4 -0.41981778667626 0.02678416109544 -2.58470940186792 c 2.23908 + 5 0.52088842166096 0.54574335117596 4.34768699500570 h 1.20991 + 6 -0.51118343667275 -2.02838469892206 2.38070522548148 h 1.20991 + 7 -2.30834800336327 0.86505545391354 2.51369655543175 h 1.20991 + 8 -2.30834800336327 0.86505545391354 -2.51369655543175 h 1.20991 + 9 -0.51118343667275 -2.02838469892206 -2.38070522548148 h 1.20991 + 10 0.52088842166096 0.54574335117596 -4.34768699500570 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +s1 0.775769062 0.704319146 0.000000000 COSM 1 s s 0.000 +o2 2.101176303 -0.078941462 0.000000000 COSM 1 o o 0.000 +c3 -0.222158026 0.014173569 1.367769439 COSM 1 c c 0.000 +c4 -0.222158026 0.014173569 -1.367769439 COSM 1 c c 0.000 +h5 0.275642308 0.288794971 2.300697091 COSM 1 h h 0.000 +h6 -0.270506650 -1.073375057 1.259815068 COSM 1 h h 0.000 +h7 -1.221525272 0.457767675 1.330191056 COSM 1 h h 0.000 +h8 -1.221525272 0.457767675 -1.330191056 COSM 1 h h 0.000 +h9 -0.270506650 -1.073375057 -1.259815068 COSM 1 h h 0.000 +h10 0.275642308 0.288794971 -2.300697091 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=-.1833928245809774E-10 + correction=.000000000000000 + total=-.1833928245809774E-10 +$cosmo_energy + Total energy [a.u.] = -14.6345364978 + Total energy + OC corr. [a.u.] = -14.6345364978 + Total energy corrected [a.u.] = -14.6345364978 + Dielectric energy [a.u.] = 0.0184544504 + Diel. energy + OC corr. [a.u.] = 0.0184544504 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 -3.349147452 1.330970167 0.000000000 0.001845495 0.312343428 0.005908545 0.115070488 + 2 1 1.465990927 6.146108546 0.000000000 0.000901309 0.312343428 0.002885635 0.034606080 + 3 1 1.465990927 -3.484168211 0.000000000 0.000271287 0.312343428 0.000868553 -0.045014309 + 4 1 4.246012366 4.110991606 2.780021439 -0.000130417 0.799057837 -0.000163214 -0.026089695 + 5 1 -1.314030512 4.110991606 2.780021439 0.003823035 0.799057837 0.004784428 0.072942410 + 6 1 4.246012366 -1.449051272 2.780021439 0.000508740 0.799057837 0.000636675 -0.171187663 + 7 1 4.246012366 4.110991606 -2.780021439 -0.000130417 0.799057837 -0.000163214 -0.026089695 + 8 1 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h 0.000 +h33 7.062980391 -0.972717373 0.893786379 COSM 1 h h 0.000 +h34 7.064423687 -0.977103629 -0.876395926 COSM 1 h h 0.000 +h35 7.910758865 0.304721453 0.006229527 COSM 1 h h 0.000 +h36 -7.063391168 0.973982616 -0.892025536 COSM 1 h h 0.000 +h37 -7.910739341 -0.304417254 -0.005426271 COSM 1 h h 0.000 +h38 -7.064301416 0.976619048 0.878181068 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=.4684867180608163E-10 + correction=.000000000000000 + total=.4684867180608163E-10 +$cosmo_energy + Total energy [a.u.] = -38.9864814520 + Total energy + OC corr. [a.u.] = -38.9864814520 + Total energy corrected [a.u.] = -38.9864814520 + Dielectric energy [a.u.] = 0.0001279017 + Diel. energy + OC corr. [a.u.] = 0.0001279017 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 1.194041643 5.042353058 -0.000418269 -0.000003634 0.241185721 -0.000015066 -0.000690126 + 2 1 1.194041643 0.811106008 4.230828781 -0.000146951 0.241185721 -0.000609287 -0.003975591 + 3 1 1.194041643 0.811106008 -4.231665318 -0.000147335 0.241185721 -0.000610877 -0.003945585 + 4 1 3.636953266 3.254017631 2.442493354 -0.000300624 0.617017436 -0.000487222 -0.001772348 + 5 1 -1.248869980 3.254017631 2.442493354 -0.000300592 0.617017436 -0.000487170 -0.001408649 + 6 1 3.636953266 3.254017631 -2.443329892 -0.000300082 0.617017436 -0.000486343 -0.001751719 + 7 1 -1.248869980 3.254017631 -2.443329892 -0.000300365 0.617017436 -0.000486802 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0.178345189 0.001694568 0.003540529 + 1683 38 -15.357409560 1.845542358 2.753260866 0.000072937 0.178345189 0.000408966 0.002786439 + 1684 38 -13.349593699 2.939281671 3.667337414 0.000308191 0.178345189 0.001728059 0.004375006 + 1685 38 -13.349593699 0.751803044 3.667337414 0.000076262 0.178345189 0.000427611 -0.000992404 + 1686 38 -13.349593699 3.853358219 2.753260866 0.000318446 0.178345189 0.001785559 0.004389488 diff --git a/DB/xtb/ethanol.cosmo b/DB/xtb/ethanol.cosmo new file mode 100644 index 0000000..cca405a --- /dev/null +++ b/DB/xtb/ethanol.cosmo @@ -0,0 +1,535 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=159.5906951046014 +$coord_rad +#atom x y z element radius [A] + 1 -2.99617381799567 0.56298891786327 -0.16577258042388 o 1.83158 + 2 -0.77136736392271 -1.00266452790273 -0.14648934556824 c 2.23908 + 3 1.64833826642053 0.53904704346320 -0.17144716059686 c 2.23908 + 4 -0.80772079861000 -2.27112154295360 1.50006403684648 h 1.20991 + 5 -0.90554630959171 -2.17390599407596 -1.84731847590102 h 1.20991 + 6 3.29524941460944 -0.71602819194728 -0.19628586990995 h 1.20991 + 7 1.72682534174897 1.75640914974811 -1.84291580702340 h 1.20991 + 8 1.77963202887109 1.73019536131524 1.51828874768283 h 1.20991 + 9 -2.96923676152989 1.57507978448976 1.35187645489409 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +o1 -1.585507051 0.297920933 -0.087723080 COSM 1 o o 0.000 +c2 -0.408190068 -0.530587268 -0.077518831 COSM 1 c c 0.000 +c3 0.872263127 0.285251437 -0.090725939 COSM 1 c c 0.000 +h4 -0.427427479 -1.201825875 0.793799777 COSM 1 h h 0.000 +h5 -0.479194515 -1.150381617 -0.977558929 COSM 1 h h 0.000 +h6 1.743771056 -0.378905837 -0.103870019 COSM 1 h h 0.000 +h7 0.913796703 0.929451781 -0.975229137 COSM 1 h h 0.000 +h8 0.941740801 0.915580041 0.803443879 COSM 1 h h 0.000 +h9 -1.571252574 0.833496405 0.715382278 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=-.1880215427796372E-10 + correction=.000000000000000 + total=-.1880215427796372E-10 +$cosmo_energy + Total energy [a.u.] = -11.4019937179 + Total energy + OC corr. [a.u.] = -11.4019937179 + Total energy corrected [a.u.] = -11.4019937179 + Dielectric energy [a.u.] = 0.0045479382 + Diel. energy + OC corr. [a.u.] = 0.0045479382 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 -6.457355462 0.562988918 -0.165772580 -0.001290369 0.161385165 -0.007995586 -0.067085347 + 2 1 -2.996173818 4.024170562 -0.165772580 -0.000522742 0.161385165 -0.003239099 -0.008314156 + 3 1 -2.996173818 0.562988918 3.295409064 -0.000990299 0.161385165 -0.006136243 0.068387629 + 4 1 -2.996173818 0.562988918 -3.626954225 -0.001684280 0.161385165 -0.010436397 -0.083264073 + 5 1 -0.997859664 2.561303072 1.832541574 -0.001999238 0.412866318 -0.004842336 0.066368935 + 6 1 -4.994487972 2.561303072 1.832541574 -0.002046195 0.412866318 -0.004956071 0.039619066 + 7 1 -4.994487972 -1.435325236 1.832541574 -0.002861304 0.412866318 -0.006930339 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0.178345189 0.014747447 0.026074125 + 474 9 -1.875497448 1.575079784 3.359692317 0.002389069 0.178345189 0.013395756 0.082862122 + 475 9 -4.062976075 1.575079784 3.359692317 0.002269804 0.178345189 0.012727024 0.070531387 + 476 9 -4.977052623 1.575079784 2.445615768 0.002740168 0.178345189 0.015364406 0.041548363 + 477 9 -2.969236762 2.668819098 3.359692317 0.002543947 0.178345189 0.014264174 0.087516644 + 478 9 -2.969236762 0.481340471 3.359692317 0.002663734 0.178345189 0.014935833 0.062137584 + 479 9 -2.969236762 3.582895646 2.445615768 0.002231929 0.178345189 0.012514657 0.079547269 + 480 9 -2.969236762 3.582895646 0.258137142 0.001002603 0.178345189 0.005621700 0.012231482 diff --git a/DB/xtb/ethoxybenzene.cosmo b/DB/xtb/ethoxybenzene.cosmo new file mode 100644 index 0000000..00822c8 --- /dev/null +++ b/DB/xtb/ethoxybenzene.cosmo @@ -0,0 +1,977 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=345.5419437012407 +$coord_rad +#atom x y z element radius [A] + 1 1.89391301041726 -1.23055570400419 -0.07580442427435 o 1.83158 + 2 -0.60082045244927 -0.59480491957587 0.01645414184374 c 2.23908 + 3 3.73654772438734 0.77902755181008 -0.12005322028439 c 2.23908 + 4 -1.50787916104606 1.88599465901243 0.07619792721900 c 2.23908 + 5 -2.29916425132863 -2.62562749760737 0.05054570223635 c 2.23908 + 6 6.31807110977504 -0.43892064581225 -0.22531491625876 c 2.23908 + 7 -4.11070826187052 2.30399128704614 0.16901572923956 c 2.23908 + 8 -4.87970936899212 -2.17176445820643 0.14292247124209 c 2.23908 + 9 -5.80792308793038 0.29816571956740 0.20314092330098 c 2.23908 + 10 3.40702461668569 1.97798293825273 -1.78276051569604 h 1.20991 + 11 3.52742200802266 1.94173099343026 1.58726906957534 h 1.20991 + 12 -0.23143166542144 3.48761667820800 0.05163147645828 h 1.20991 + 13 -1.55987284075893 -4.54048203658545 0.00318427704953 h 1.20991 + 14 7.77035878124031 1.03247030373208 -0.26002538541053 h 1.20991 + 15 6.63711699131320 -1.63260846649428 1.43297821008013 h 1.20991 + 16 6.51794508299663 -1.59450431636012 -1.92862622679282 h 1.20991 + 17 -4.80276434230891 4.23707203999571 0.21513302259841 h 1.20991 + 18 -6.17954921840536 -3.76164674409676 0.16830512263491 h 1.20991 + 19 -7.82857667432654 0.64686261768795 0.27580661523852 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +o1 1.002215698 -0.651182096 -0.040113978 COSM 1 o o 0.000 +c2 -0.317940521 -0.314757238 0.008707158 COSM 1 c c 0.000 +c3 1.977296087 0.412243665 -0.063529434 COSM 1 c c 0.000 +c4 -0.797935363 0.998025486 0.040322210 COSM 1 c c 0.000 +c5 -1.216665439 -1.389422365 0.026747636 COSM 1 c c 0.000 +c6 3.343379558 -0.232266825 -0.119231530 COSM 1 c c 0.000 +c7 -2.175293335 1.219219796 0.089439280 COSM 1 c c 0.000 +c8 -2.582231233 -1.149248365 0.075631322 COSM 1 c c 0.000 +c9 -3.073420826 0.157782519 0.107497557 COSM 1 c c 0.000 +h10 1.802919951 1.046703592 -0.943396325 COSM 1 h h 0.000 +h11 1.866631513 1.027519887 0.839946697 COSM 1 h h 0.000 +h12 -0.122468375 1.845567438 0.027322203 COSM 1 h h 0.000 +h13 -0.825449236 -2.402719843 0.001685047 COSM 1 h h 0.000 +h14 4.111897169 0.546359806 -0.137599521 COSM 1 h h 0.000 +h15 3.512211384 -0.863939275 0.758299483 COSM 1 h h 0.000 +h16 3.449148320 -0.843775425 -1.020585142 COSM 1 h h 0.000 +h17 -2.541513675 2.242162173 0.113843503 COSM 1 h h 0.000 +h18 -3.270076923 -1.990577917 0.089063244 COSM 1 h h 0.000 +h19 -4.142704754 0.342304988 0.145950589 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=.1444177362332905E-10 + correction=.000000000000000 + total=.1444177362332905E-10 +$cosmo_energy + Total energy [a.u.] = -26.2859666341 + Total energy + OC corr. [a.u.] = -26.2859666341 + Total energy corrected [a.u.] = -26.2859666341 + Dielectric energy [a.u.] = 0.0023837902 + Diel. energy + OC corr. [a.u.] = 0.0023837902 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 1.893913010 -4.691737348 -0.075804424 -0.001119634 0.161385165 -0.006937654 -0.064929539 + 2 1 1.893913010 -1.230555704 3.385377220 -0.001215992 0.161385165 -0.007534717 -0.049180952 + 3 1 1.893913010 -1.230555704 -3.536986068 -0.001180734 0.161385165 -0.007316249 -0.048961193 + 4 1 3.892227164 -3.228869858 1.922509730 -0.003004691 0.412866318 -0.007277637 -0.053312477 + 5 1 3.892227164 -3.228869858 -2.074118578 -0.003035733 0.412866318 -0.007352824 -0.052549269 + 6 1 2.534631850 -0.589836865 3.264665170 -0.001488906 0.346175271 -0.004301019 -0.039170877 + 7 1 1.253194171 -0.589836865 3.264665170 -0.000948757 0.346175271 -0.002740685 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-8.922315988 0.646862618 2.283622477 0.000133891 0.178345189 0.000750740 0.001412978 + 900 19 -8.922315988 0.646862618 -1.732009246 0.000080249 0.178345189 0.000449962 0.000658567 + 901 19 -9.836392536 0.646862618 1.369545928 0.000338524 0.178345189 0.001898137 0.005141797 + 902 19 -9.836392536 0.646862618 -0.817932698 0.000338357 0.178345189 0.001897203 0.004858124 diff --git a/DB/xtb/ethylacetate.cosmo b/DB/xtb/ethylacetate.cosmo new file mode 100644 index 0000000..59a592d --- /dev/null +++ b/DB/xtb/ethylacetate.cosmo @@ -0,0 +1,756 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=248.2446546107203 +$coord_rad +#atom x y z element radius [A] + 1 0.15114253741795 -0.44599365683738 0.00000000000000 o 1.83158 + 2 2.88933576875112 2.81595851925431 0.00000000000000 o 1.83158 + 3 -1.95737923879773 1.33711622731486 0.00000000000000 c 2.23908 + 4 -4.36048912386446 -0.20091394972976 0.00000000000000 c 2.23908 + 5 2.48562635548012 0.55054108080520 0.00000000000000 c 2.23908 + 6 4.47582850319156 -1.46697143472409 0.00000000000000 c 2.23908 + 7 -1.80106890265373 2.53432622392078 1.68038984648698 h 1.20991 + 8 -1.80106890265373 2.53432622392078 -1.68038984648698 h 1.20991 + 9 -5.98486655287063 1.07893190717626 0.00000000000000 h 1.20991 + 10 -4.47551299327549 -1.39769760429850 -1.68231533906858 h 1.20991 + 11 -4.47551299327549 -1.39769760429850 1.68231533906858 h 1.20991 + 12 4.25306655740077 -2.66985818375891 -1.66746229683248 h 1.20991 + 13 4.25306655740077 -2.66985818375891 1.66746229683248 h 1.20991 + 14 6.34612955058393 -0.60522675408176 0.00000000000000 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +o1 0.079981194 -0.236009701 0.000000000 COSM 1 o o 0.000 +o2 1.528970785 1.490141213 0.000000000 COSM 1 o o 0.000 +c3 -1.035800582 0.707571501 0.000000000 COSM 1 c c 0.000 +c4 -2.307471687 -0.106319093 0.000000000 COSM 1 c c 0.000 +c5 1.315336944 0.291333821 0.000000000 COSM 1 c c 0.000 +c6 2.368506664 -0.776287924 0.000000000 COSM 1 c c 0.000 +h7 -0.953084707 1.341107807 0.889224095 COSM 1 h h 0.000 +h8 -0.953084707 1.341107807 -0.889224095 COSM 1 h h 0.000 +h9 -3.167055284 0.570946230 0.000000000 COSM 1 h h 0.000 +h10 -2.368339703 -0.739629789 -0.890243022 COSM 1 h h 0.000 +h11 -2.368339703 -0.739629789 0.890243022 COSM 1 h h 0.000 +h12 2.250626107 -1.412828238 -0.882383129 COSM 1 h h 0.000 +h13 2.250626107 -1.412828238 0.882383129 COSM 1 h h 0.000 +h14 3.358227447 -0.320272235 0.000000000 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=.3785898894728690E-11 + correction=.000000000000000 + total=.3785898894728690E-11 +$cosmo_energy + Total energy [a.u.] = -20.7978952578 + Total energy + OC corr. [a.u.] = -20.7978952578 + Total energy corrected [a.u.] = -20.7978952578 + Dielectric energy [a.u.] = 0.0081233926 + Diel. energy + OC corr. [a.u.] = 0.0081233926 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 0.151142537 -3.907175301 0.000000000 -0.000788963 0.161385165 -0.004888697 -0.016495152 + 2 1 0.151142537 -0.445993657 3.461181644 -0.000983727 0.161385165 -0.006095523 -0.024770351 + 3 1 0.151142537 -0.445993657 -3.461181644 -0.000983727 0.161385165 -0.006095523 -0.024770351 + 4 1 -1.847171617 -2.444307811 1.998314154 -0.001773021 0.412866318 -0.004294419 -0.014094673 + 5 1 -1.847171617 -2.444307811 -1.998314154 -0.001773021 0.412866318 -0.004294419 -0.014094673 + 6 1 0.791861377 0.194725182 3.340469595 -0.001012035 0.346175271 -0.002923476 -0.029045036 + 7 1 -0.489576302 0.194725182 3.340469595 -0.001103775 0.346175271 -0.003188485 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-0.904701405 0.000533928 0.176514367 0.003024839 0.033371631 + 683 14 7.439868864 1.402589108 0.000000000 0.000848473 0.178345189 0.004757478 -0.009540078 + 684 14 8.353945412 0.488512559 0.000000000 0.000822330 0.178345189 0.004610890 0.013569406 + 685 14 8.353945412 -1.698966067 0.000000000 0.000568265 0.178345189 0.003186318 0.034631148 + 686 14 7.439868864 -0.605226754 2.007815862 0.000199751 0.178345189 0.001120027 0.024330726 + 687 14 7.439868864 -0.605226754 -2.007815862 0.000199751 0.178345189 0.001120027 0.024330726 + 688 14 8.353945412 -0.605226754 1.093739313 0.000864647 0.178345189 0.004848164 0.025488514 + 689 14 8.353945412 -0.605226754 -1.093739313 0.000864647 0.178345189 0.004848164 0.025488514 + 690 14 6.346129551 1.402589108 1.093739313 0.000066223 0.178345189 0.000371319 -0.029630411 + 691 14 6.346129551 1.402589108 -1.093739313 0.000066223 0.178345189 0.000371319 -0.029630411 diff --git a/DB/xtb/ethylbenzene.cosmo b/DB/xtb/ethylbenzene.cosmo new file mode 100644 index 0000000..6b8bb9f --- /dev/null +++ b/DB/xtb/ethylbenzene.cosmo @@ -0,0 +1,921 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=323.2080924650414 +$coord_rad +#atom x y z element radius [A] + 1 3.11279291296641 -1.21938569512918 0.00000000000000 c 2.23908 + 2 0.30261587253723 -0.75296782949201 0.00000000000000 c 2.23908 + 3 -1.02052603433219 -0.47272080102366 2.27033998405125 c 2.23908 + 4 -1.02052603433219 -0.47272080102366 -2.27033998405125 c 2.23908 + 5 4.60548122258021 1.26971587995549 0.00000000000000 c 2.23908 + 6 -3.59103772489960 0.09526403602017 2.27494858764979 c 2.23908 + 7 -3.59103772489960 0.09526403602017 -2.27494858764979 c 2.23908 + 8 -4.88681324722305 0.38069426968175 0.00000000000000 c 2.23908 + 9 3.63345501358327 -2.33238365147439 1.66840485852296 h 1.20991 + 10 3.63345501358327 -2.33238365147439 -1.66840485852296 h 1.20991 + 11 -0.02149918080917 -0.69212550958265 4.05452365645762 h 1.20991 + 12 -0.02149918080917 -0.69212550958265 -4.05452365645762 h 1.20991 + 13 4.14546699032543 2.39748291682657 -1.67402862443576 h 1.20991 + 14 6.64334055527065 0.91006428543048 0.00000000000000 h 1.20991 + 15 4.14546699032543 2.39748291682657 1.67402862443576 h 1.20991 + 16 -4.58737763461977 0.30269942002169 4.05911355107136 h 1.20991 + 17 -4.58737763461977 0.30269942002169 -4.05911355107136 h 1.20991 + 18 -6.89360399482416 0.81534163693168 0.00000000000000 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +c1 1.647219225 -0.645271181 0.000000000 COSM 1 c c 0.000 +c2 0.160137438 -0.398453453 0.000000000 COSM 1 c c 0.000 +c3 -0.540039171 -0.250153098 1.201412292 COSM 1 c c 0.000 +c4 -0.540039171 -0.250153098 -1.201412292 COSM 1 c c 0.000 +c5 2.437115934 0.671904770 0.000000000 COSM 1 c c 0.000 +c6 -1.900295504 0.050411562 1.203851060 COSM 1 c c 0.000 +c7 -1.900295504 0.050411562 -1.203851060 COSM 1 c c 0.000 +c8 -2.585990444 0.201454751 0.000000000 COSM 1 c c 0.000 +h9 1.922741768 -1.234244390 0.882881912 COSM 1 h h 0.000 +h10 1.922741768 -1.234244390 -0.882881912 COSM 1 h h 0.000 +h11 -0.011376878 -0.366257081 2.145561719 COSM 1 h h 0.000 +h12 -0.011376878 -0.366257081 -2.145561719 COSM 1 h h 0.000 +h13 2.193686863 1.268693441 -0.885857881 COSM 1 h h 0.000 +h14 3.515504752 0.481585325 0.000000000 COSM 1 h h 0.000 +h15 2.193686863 1.268693441 0.885857881 COSM 1 h h 0.000 +h16 -2.427535927 0.160181650 2.147990587 COSM 1 h h 0.000 +h17 -2.427535927 0.160181650 -2.147990587 COSM 1 h h 0.000 +h18 -3.647938474 0.431460253 0.000000000 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=.5709787373811559E-10 + correction=.000000000000000 + total=.5709787373811559E-10 +$cosmo_energy + Total energy [a.u.] = -22.2194975632 + Total energy + OC corr. [a.u.] = -22.2194975632 + Total energy corrected [a.u.] = -22.2194975632 + Dielectric energy [a.u.] = 0.0003389936 + Diel. energy + OC corr. [a.u.] = 0.0003389936 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 7.344039962 -1.219385695 0.000000000 -0.000004365 0.241185721 -0.000018096 0.010901455 + 2 1 3.112792913 -5.450632745 0.000000000 0.000103817 0.241185721 0.000430442 0.005467815 + 3 1 3.112792913 -1.219385695 4.231247049 0.000001328 0.241185721 0.000005505 0.007012467 + 4 1 3.112792913 -1.219385695 -4.231247049 0.000001328 0.241185721 0.000005505 0.007012467 + 5 1 5.555704536 -3.662297318 2.442911623 0.000027529 0.617017436 0.000044617 0.012465084 + 6 1 5.555704536 -3.662297318 -2.442911623 0.000027529 0.617017436 0.000044617 0.012465084 + 7 1 3.896062899 -0.436115709 4.083678226 -0.000003694 0.517349488 -0.000007141 0.004679096 + 8 1 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0.815341637 -2.007815862 0.000076936 0.178345189 0.000431389 -0.001473681 + 847 18 -8.901419856 0.815341637 1.093739313 0.000257083 0.178345189 0.001441491 0.001057421 + 848 18 -8.901419856 0.815341637 -1.093739313 0.000257083 0.178345189 0.001441491 0.001057421 diff --git a/DB/xtb/fluorobenzene.cosmo b/DB/xtb/fluorobenzene.cosmo new file mode 100644 index 0000000..b4ab010 --- /dev/null +++ b/DB/xtb/fluorobenzene.cosmo @@ -0,0 +1,686 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=257.4916251915571 +$coord_rad +#atom x y z element radius [A] + 1 0.00000000000000 0.00000000000000 -5.08962131542469 f 1.64322 + 2 0.00000000000000 0.00000000000000 -2.52079371716668 c 2.23908 + 3 2.30154013147995 0.00000000000000 -1.27744251164824 c 2.23908 + 4 -2.30154013147995 0.00000000000000 -1.27744251164824 c 2.23908 + 5 2.28085775357616 0.00000000000000 1.35563259079702 c 2.23908 + 6 -2.28085775357616 0.00000000000000 1.35563259079702 c 2.23908 + 7 0.00000000000000 0.00000000000000 2.67283875290730 c 2.23908 + 8 4.05238792405050 0.00000000000000 -2.34656917352842 h 1.20991 + 9 -4.05238792405050 0.00000000000000 -2.34656917352842 h 1.20991 + 10 4.06263970925637 0.00000000000000 2.37408258747102 h 1.20991 + 11 -4.06263970925637 0.00000000000000 2.37408258747102 h 1.20991 + 12 0.00000000000000 0.00000000000000 4.72422829401758 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +f1 0.000000000 0.000000000 -2.693311862 COSM 1 f f 0.000 +c2 0.000000000 0.000000000 -1.333946712 COSM 1 c c 0.000 +c3 1.217922701 0.000000000 -0.675993528 COSM 1 c c 0.000 +c4 -1.217922701 0.000000000 -0.675993528 COSM 1 c c 0.000 +c5 1.206978056 0.000000000 0.717369940 COSM 1 c c 0.000 +c6 -1.206978056 0.000000000 0.717369940 COSM 1 c c 0.000 +c7 0.000000000 0.000000000 1.414405488 COSM 1 c c 0.000 +h8 2.144431538 0.000000000 -1.241751046 COSM 1 h h 0.000 +h9 -2.144431538 0.000000000 -1.241751046 COSM 1 h h 0.000 +h10 2.149856550 0.000000000 1.256310519 COSM 1 h h 0.000 +h11 -2.149856550 0.000000000 1.256310519 COSM 1 h h 0.000 +h12 0.000000000 0.000000000 2.499954184 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=-.5154833238865328E-10 + correction=.000000000000000 + total=-.5154833238865328E-10 +$cosmo_energy + Total energy [a.u.] = -20.1167076812 + Total energy + OC corr. [a.u.] = -20.1167076812 + Total energy corrected [a.u.] = -20.1167076812 + Dielectric energy [a.u.] = 0.0040178919 + Diel. energy + OC corr. [a.u.] = 0.0040178919 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 3.105239911 0.000000000 -5.089621315 -0.000619545 0.129898802 -0.004769446 -0.057830255 + 2 1 -3.105239911 0.000000000 -5.089621315 -0.000619545 0.129898802 -0.004769446 -0.057830255 + 3 1 0.000000000 3.105239911 -5.089621315 -0.000952742 0.129898802 -0.007334494 -0.068976245 + 4 1 0.000000000 -3.105239911 -5.089621315 -0.000952742 0.129898802 -0.007334494 -0.068976245 + 5 1 0.000000000 0.000000000 -8.194861226 -0.000974911 0.129898802 -0.007505161 -0.091639244 + 6 1 1.792811098 1.792811098 -6.882432414 -0.002456392 0.332315799 -0.007391740 -0.083166936 + 7 1 -1.792811098 1.792811098 -6.882432414 -0.002456392 0.332315799 -0.007391740 -0.083166936 + 8 1 1.792811098 -1.792811098 -6.882432414 -0.002456392 0.332315799 -0.007391740 -0.083166936 + 9 1 -1.792811098 -1.792811098 -6.882432414 -0.002456392 0.332315799 -0.007391740 -0.083166936 + 10 1 0.574828459 0.574828459 -8.086562988 -0.002097172 0.278636224 -0.007526560 -0.091035406 + 11 1 -0.574828459 0.574828459 -8.086562988 -0.002097172 0.278636224 -0.007526560 -0.091035406 + 12 1 0.574828459 -0.574828459 -8.086562988 -0.002097172 0.278636224 -0.007526560 -0.091035406 + 13 1 -0.574828459 -0.574828459 -8.086562988 -0.002097172 0.278636224 -0.007526560 -0.091035406 + 14 1 0.574828459 2.996941673 -4.514792856 -0.000405824 0.278636224 -0.001456464 -0.061118966 + 15 1 -0.574828459 2.996941673 -4.514792856 -0.000405824 0.278636224 -0.001456464 -0.061118966 + 16 1 0.574828459 -2.996941673 -4.514792856 -0.000405824 0.278636224 -0.001456464 -0.061118966 + 17 1 -0.574828459 -2.996941673 -4.514792856 -0.000405824 0.278636224 -0.001456464 -0.061118966 + 18 1 0.574828459 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1 c c 0.000 +c6 3.123443747 0.673306278 0.168736921 COSM 1 c c 0.000 +c7 -3.149582446 -0.678150490 -0.138911254 COSM 1 c c 0.000 +c8 4.448750264 0.163015212 -0.338282681 COSM 1 c c 0.000 +c9 -4.470454979 0.043102125 0.126923037 COSM 1 c c 0.000 +h10 0.606777292 0.595366227 1.320948150 COSM 1 h h 0.000 +h11 0.495292912 1.344930575 -0.268013079 COSM 1 h h 0.000 +h12 -0.531387376 -1.448462307 0.464072521 COSM 1 h h 0.000 +h13 -0.565851658 -0.768863953 -1.160505067 COSM 1 h h 0.000 +h14 2.070926027 -1.205843440 0.361059131 COSM 1 h h 0.000 +h15 1.938587688 -0.461440107 -1.231031350 COSM 1 h h 0.000 +h16 -1.971920471 0.444139776 1.278806240 COSM 1 h h 0.000 +h17 -1.987791157 1.125351060 -0.344167632 COSM 1 h h 0.000 +h18 3.190753741 0.845880859 1.251410430 COSM 1 h h 0.000 +h19 2.965805640 1.656644103 -0.297428071 COSM 1 h h 0.000 +h20 -3.093863104 -0.965946528 -1.198103801 COSM 1 h h 0.000 +h21 -3.114724747 -1.612719021 0.438051125 COSM 1 h h 0.000 +h22 5.269752535 0.849955083 -0.106410723 COSM 1 h h 0.000 +h23 4.424571470 -0.035318548 -1.416432048 COSM 1 h h 0.000 +h24 -5.330982951 -0.584728078 -0.127727937 COSM 1 h h 0.000 +h25 -4.537990249 0.962674894 -0.466346938 COSM 1 h h 0.000 +h26 -4.558318300 0.322238560 1.183525244 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=.1649554668206599E-10 + correction=.000000000000000 + total=.1649554668206599E-10 +$cosmo_energy + Total energy [a.u.] = -30.5540723388 + Total energy + OC corr. [a.u.] = -30.5540723388 + Total energy corrected [a.u.] = -30.5540723388 + Dielectric energy [a.u.] = 0.0055692525 + Diel. energy + OC corr. 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0.000290974 0.178345189 0.001631522 0.004177972 + 1211 26 -8.613972376 2.616758430 3.330277678 0.000282181 0.178345189 0.001582219 0.006837421 + 1212 26 -8.613972376 -1.398873293 3.330277678 0.000000462 0.178345189 0.000002590 -0.001352727 diff --git a/DB/xtb/heptane.cosmo b/DB/xtb/heptane.cosmo new file mode 100644 index 0000000..e6a97f5 --- /dev/null +++ b/DB/xtb/heptane.cosmo @@ -0,0 +1,1131 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=349.2058229694570 +$coord_rad +#atom x y z element radius [A] + 1 0.00051740459724 -0.97781002635649 -0.01093535752804 c 2.23908 + 2 -2.41219466080240 0.60943006329311 0.00648675377428 c 2.23908 + 3 2.41131790031139 0.61250219738217 0.00512135007209 c 2.23908 + 4 -4.82467672914626 -0.97964996151382 -0.00382539169223 c 2.23908 + 5 4.82600565112972 -0.97339871772206 -0.01202950162958 c 2.23908 + 6 -7.22238055750108 0.62979420587131 0.01019436288918 c 2.23908 + 7 7.22168361339257 0.63916818250450 0.00102937365883 c 2.23908 + 8 0.00171027418594 -2.24188917518023 1.63940178537363 h 1.20991 + 9 0.00076009867393 -2.20682668631671 -1.68754391853651 h 1.20991 + 10 -2.41754293926587 1.87117194701209 -1.64589408577354 h 1.20991 + 11 -2.41266300192842 1.84198733310464 1.68077878406900 h 1.20991 + 12 2.41301304323461 1.84218903967200 1.68149485774467 h 1.20991 + 13 2.41224750700561 1.87714054969911 -1.64504077991965 h 1.20991 + 14 -4.82183298634087 -2.21201468975451 -1.67542167773135 h 1.20991 + 15 -4.81934642286987 -2.23729484676889 1.64879502367524 h 1.20991 + 16 4.82499099896678 -2.23407334738014 1.63827735233973 h 1.20991 + 17 4.82210608640091 -2.20278061949527 -1.68579337604818 h 1.20991 + 18 -8.92638690659824 -0.54506588924963 0.00457069218336 h 1.20991 + 19 -7.29444874086179 1.86176231071246 -1.65403375849640 h 1.20991 + 20 -7.29005572567396 1.83922619468303 1.69106510317927 h 1.20991 + 21 7.28870143067556 1.87522823284889 -1.66036337020558 h 1.20991 + 22 7.29121832827852 1.84464597081890 1.68465267125583 h 1.20991 + 23 8.92725633413610 -0.53344226786441 -0.01098689265413 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +c1 0.000273799 -0.517434831 -0.005786743 COSM 1 c c 0.000 +c2 -1.276478561 0.322496531 0.003432643 COSM 1 c c 0.000 +c3 1.276014599 0.324122235 0.002710102 COSM 1 c c 0.000 +c4 -2.553109212 -0.518408482 -0.002024310 COSM 1 c c 0.000 +c5 2.553812447 -0.515100466 -0.006365739 COSM 1 c c 0.000 +c6 -3.821919554 0.333272772 0.005394625 COSM 1 c c 0.000 +c7 3.821550747 0.338233267 0.000544721 COSM 1 c c 0.000 +h8 0.000905038 -1.186356771 0.867534145 COSM 1 h h 0.000 +h9 0.000402227 -1.167802499 -0.893009867 COSM 1 h h 0.000 +h10 -1.279308749 0.990181644 -0.870969723 COSM 1 h h 0.000 +h11 -1.276726397 0.974737810 0.889429912 COSM 1 h h 0.000 +h12 1.276911631 0.974844548 0.889808842 COSM 1 h h 0.000 +h13 1.276506526 0.993340093 -0.870518173 COSM 1 h h 0.000 +h14 -2.551604368 -1.170547873 -0.886595053 COSM 1 h h 0.000 +h15 -2.550288535 -1.183925557 0.872504833 COSM 1 h h 0.000 +h16 2.553275516 -1.182220813 0.866939120 COSM 1 h h 0.000 +h17 2.551748886 -1.165661413 -0.892083520 COSM 1 h h 0.000 +h18 -4.723640965 -0.288436474 0.002418706 COSM 1 h h 0.000 +h19 -3.860056398 0.985202278 -0.875277052 COSM 1 h h 0.000 +h20 -3.857731714 0.973276678 0.894873198 COSM 1 h h 0.000 +h21 3.857015052 0.992328138 -0.878626539 COSM 1 h h 0.000 +h22 3.858346937 0.976144701 0.891479885 COSM 1 h h 0.000 +h23 4.724101046 -0.282285518 -0.005814014 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=-.2281070297927013E-12 + correction=.000000000000000 + total=-.2281070297927013E-12 +$cosmo_energy + Total energy [a.u.] = -23.1630893888 + Total energy + OC corr. [a.u.] = -23.1630893888 + Total energy corrected [a.u.] = -23.1630893888 + Dielectric energy [a.u.] = 0.0000846224 + Diel. energy + OC corr. 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area=722.4821641421818 +$coord_rad +#atom x y z element radius [A] + 1 1.19920354799729 0.80503926823388 -0.02593938923969 c 2.23908 + 2 -1.19908168146598 -0.80433579451995 -0.01501491575562 c 2.23908 + 3 3.62424253422293 -0.76377903534985 -0.03033367013759 c 2.23908 + 4 -3.62418516243408 0.76439132938583 -0.00952301985414 c 2.23908 + 5 6.02253798216062 0.84562697197001 -0.02547276515213 c 2.23908 + 6 -6.02226555569692 -0.84532067430739 -0.00194984797333 c 2.23908 + 7 8.44769971251788 -0.72300269170171 -0.02370394883958 c 2.23908 + 8 -8.44767043303154 0.72295103836525 0.00231610714131 c 2.23908 + 9 10.84558007580819 0.88708783498315 -0.01008265666599 c 2.23908 + 10 -10.84556467886242 -0.88718307088945 0.01074401587296 c 2.23908 + 11 13.27096327332699 -0.68055628922535 -0.00160439641364 c 2.23908 + 12 -13.27102051945169 0.68038451511535 0.01361707749409 c 2.23908 + 13 15.67039791825606 0.92806195656806 0.01737579252842 c 2.23908 + 14 -15.67043011565691 -0.92836833208640 0.02698862882259 c 2.23908 + 15 18.08098696011688 -0.66211438217788 0.02873900833858 c 2.23908 + 16 -18.08129150406744 0.66142724300785 0.02577962337030 c 2.23908 + 17 1.18347304830182 2.04816213689194 -1.69210670238599 h 1.20991 + 18 1.19395024655447 2.05520599590037 1.63500637487387 h 1.20991 + 19 -1.19424264219677 -2.05398938811116 -1.67634576629339 h 1.20991 + 20 -1.18289379840080 -2.04800191122771 1.65075399328564 h 1.20991 + 21 3.63454672193563 -2.01536557586314 1.62952721108440 h 1.20991 + 22 3.63483654174580 -2.00549577434433 -1.69759505750623 h 1.20991 + 23 -3.63024142826531 2.01201781208821 1.65333933536677 h 1.20991 + 24 -3.63921168998195 2.01006470583066 -1.67379509981809 h 1.20991 + 25 6.00962387603728 2.09069353552259 1.63927299853659 h 1.20991 + 26 6.01421099081126 2.09389493498318 -1.68784515077183 h 1.20991 + 27 -6.00737981161883 -2.09008809339429 1.66299335196261 h 1.20991 + 28 -6.01561117708643 -2.09385257761282 -1.66412925158410 h 1.20991 + 29 8.46361670795721 -1.96324536509807 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0.001225631 COSM 1 c c 0.000 +c9 5.739234348 0.469426710 -0.005335513 COSM 1 c c 0.000 +c10 -5.739226200 -0.469477107 0.005685489 COSM 1 c c 0.000 +c11 7.022691983 -0.360134912 -0.000849010 COSM 1 c c 0.000 +c12 -7.022722276 0.360044013 0.007205848 COSM 1 c c 0.000 +c13 8.292418233 0.491109283 0.009194874 COSM 1 c c 0.000 +c14 -8.292435272 -0.491271410 0.014281769 COSM 1 c c 0.000 +c15 9.568047138 -0.350375875 0.015208030 COSM 1 c c 0.000 +c16 -9.568208295 0.350012256 0.013641990 COSM 1 c c 0.000 +h17 0.626267025 1.083840828 -0.895424388 COSM 1 h h 0.000 +h18 0.631811320 1.087568278 0.865208194 COSM 1 h h 0.000 +h19 -0.631966049 -1.086924476 -0.887084059 COSM 1 h h 0.000 +h20 -0.625960499 -1.083756040 0.873541475 COSM 1 h h 0.000 +h21 1.923319476 -1.066485633 0.862308745 COSM 1 h h 0.000 +h22 1.923472842 -1.061262759 -0.898328701 COSM 1 h h 0.000 +h23 -1.921041212 1.064714073 0.874909579 COSM 1 h h 0.000 +h24 -1.925788071 1.063680533 -0.885734305 COSM 1 h h 0.000 +h25 3.180156296 1.106347477 0.867465994 COSM 1 h h 0.000 +h26 3.182583693 1.108041584 -0.893169272 COSM 1 h h 0.000 +h27 -3.178968788 -1.106027090 0.880018265 COSM 1 h h 0.000 +h28 -3.183324640 -1.108019170 -0.880619358 COSM 1 h h 0.000 +h29 4.478753499 -1.038904803 -0.895361698 COSM 1 h h 0.000 +h30 4.473164819 -1.045631308 0.865272151 COSM 1 h h 0.000 +h31 -4.473686116 1.043373839 0.880718964 COSM 1 h h 0.000 +h32 -4.478267124 1.041133842 -0.879916038 COSM 1 h h 0.000 +h33 5.729369747 1.127679163 0.876026228 COSM 1 h h 0.000 +h34 5.737417529 1.130531364 -0.884617588 COSM 1 h h 0.000 +h35 -5.735408835 -1.130724259 -0.873479315 COSM 1 h h 0.000 +h36 -5.731294570 -1.127570689 0.887184287 COSM 1 h h 0.000 +h37 7.024548387 -1.023051698 0.877209109 COSM 1 h h 0.000 +h38 7.034521918 -1.017140997 -0.883263489 COSM 1 h h 0.000 +h39 -7.026669684 1.022911556 0.885293916 COSM 1 h h 0.000 +h40 -7.032524607 1.017098238 -0.875199881 COSM 1 h h 0.000 +h41 8.290383871 1.151994303 -0.868855082 COSM 1 h h 0.000 +h42 8.279325414 1.147838712 0.890259309 COSM 1 h h 0.000 +h43 -8.282578478 -1.146030051 0.896859608 COSM 1 h h 0.000 +h44 -8.287019804 -1.154133086 -0.862265056 COSM 1 h h 0.000 +h45 9.604515050 -0.998412819 0.898823074 COSM 1 h h 0.000 +h46 9.615937984 -0.993689924 -0.871310114 COSM 1 h h 0.000 +h47 10.464737037 0.278547643 0.022698446 COSM 1 h h 0.000 +h48 -9.612799275 0.991522451 -0.874353456 COSM 1 h h 0.000 +h49 -9.608220291 0.999817967 0.895800669 COSM 1 h h 0.000 +h50 -10.464822026 -0.279041034 0.018943032 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=.6709725559449903E-10 + correction=.000000000000000 + total=.6709725559449903E-10 +$cosmo_energy + Total energy [a.u.] = -51.6451922420 + Total energy + OC corr. [a.u.] = -51.6451922420 + Total energy corrected [a.u.] = -51.6451922420 + Dielectric energy [a.u.] = 0.0001626850 + Diel. energy + OC corr. [a.u.] = 0.0001626850 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 1.199203548 5.036286318 -0.025939389 -0.000001041 0.241185721 -0.000004318 -0.000315874 + 2 1 1.199203548 0.805039268 4.205307660 -0.000145158 0.241185721 -0.000601851 -0.003593706 + 3 1 1.199203548 0.805039268 -4.257186439 -0.000145000 0.241185721 -0.000601196 -0.003547607 + 4 1 3.642115171 3.247950891 2.416972234 -0.000291698 0.617017436 -0.000472755 -0.001172341 + 5 1 -1.243708075 3.247950891 2.416972234 -0.000293998 0.617017436 -0.000476483 -0.001044010 + 6 1 3.642115171 3.247950891 -2.468851012 -0.000292940 0.617017436 -0.000474768 -0.001260531 + 7 1 -1.243708075 3.247950891 -2.468851012 -0.000293236 0.617017436 -0.000475248 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2182 50 -19.775645737 -2.535126944 -1.057942174 0.000137491 0.178345189 0.000770925 0.000602825 diff --git a/DB/xtb/hexadecyliodide.cosmo b/DB/xtb/hexadecyliodide.cosmo new file mode 100644 index 0000000..13747cc --- /dev/null +++ b/DB/xtb/hexadecyliodide.cosmo @@ -0,0 +1,2344 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=757.0667606828258 +$coord_rad +#atom x y z element radius [A] + 1 -21.47697698064054 1.12617810772707 0.02251324172509 i 2.32000 + 2 -1.18128211219162 0.82753158974695 0.00523378254361 c 2.23908 + 3 1.23603415945542 -0.75266355640820 -0.00507821025881 c 2.23908 + 4 -3.58227954923975 -0.77716620115433 -0.00294775720209 c 2.23908 + 5 3.64499386372984 0.84012702331945 0.00376633902613 c 2.23908 + 6 -6.00720554396267 0.79116122135444 0.00729690023848 c 2.23908 + 7 6.05582121433481 -0.75017003878159 -0.00722663937061 c 2.23908 + 8 -8.39854153136897 -0.82826722442189 0.00195164145476 c 2.23908 + 9 8.47070885581380 0.83372089360097 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h 1.20991 + 39 -13.19276065967541 -2.14040492549916 -1.66634517066495 h 1.20991 + 40 13.30036709167269 2.07235357219370 -1.66169849097118 h 1.20991 + 41 13.30567385332831 2.05073340270230 1.66502904556147 h 1.20991 + 42 -15.66471075484008 1.89558833758155 1.69125023939566 h 1.20991 + 43 -15.66963892113915 1.90829817024663 -1.64922654399527 h 1.20991 + 44 15.68892943700303 -2.01845186910907 -1.69128622861083 h 1.20991 + 45 15.69255205580185 -2.04190809760533 1.63269427406863 h 1.20991 + 46 -18.05701525066140 -2.21208446601090 1.70165793708287 h 1.20991 + 47 -18.05966149745372 -2.20194432305396 -1.68224526670513 h 1.20991 + 48 18.18219333593820 2.02298585900617 1.66896457657177 h 1.20991 + 49 19.80491926571838 -0.36684201103191 -0.02236595656517 h 1.20991 + 50 18.17814426719717 2.04659677397132 -1.67589854441661 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +i1 -11.365127832 0.595947845 0.011913496 COSM 1 i i 0.000 +c2 -0.625107631 0.437910899 0.002769599 COSM 1 c c 0.000 +c3 0.654081170 -0.398292438 -0.002687273 COSM 1 c c 0.000 +c4 -1.895660876 -0.411258681 -0.001559886 COSM 1 c c 0.000 +c5 1.928847866 0.444576116 0.001993061 COSM 1 c c 0.000 +c6 -3.178876570 0.418664527 0.003861354 COSM 1 c c 0.000 +c7 3.204602877 -0.396972926 -0.003824173 COSM 1 c c 0.000 +c8 -4.444317196 -0.438300180 0.001032764 COSM 1 c c 0.000 +c9 4.482506503 0.441186138 -0.000152292 COSM 1 c c 0.000 +c10 -5.730155272 0.387165998 0.006220611 COSM 1 c c 0.000 +c11 5.755795162 -0.404202578 -0.006871185 COSM 1 c c 0.000 +c12 -6.988886734 -0.481332566 0.003303278 COSM 1 c c 0.000 +c13 7.035502980 0.430906242 -0.003407437 COSM 1 c c 0.000 +c14 -8.274466590 0.357495482 0.008627827 COSM 1 c c 0.000 +c15 8.308610768 -0.415383110 -0.010858311 COSM 1 c c 0.000 +c16 -9.482960493 -0.550218477 0.006930942 COSM 1 c c 0.000 +c17 9.580845791 0.430837552 -0.006345145 COSM 1 c c 0.000 +h18 -0.628158412 1.092352729 0.886996431 COSM 1 h h 0.000 +h19 -0.628870995 1.102622794 -0.873753035 COSM 1 h h 0.000 +h20 0.655398491 -1.052905874 -0.886837463 COSM 1 h h 0.000 +h21 0.656083264 -1.063503587 0.873512624 COSM 1 h h 0.000 +h22 -1.890373196 -1.076153352 0.874829542 COSM 1 h h 0.000 +h23 -1.891273266 -1.066019244 -0.885559647 COSM 1 h h 0.000 +h24 1.928193744 1.109719052 -0.874238578 COSM 1 h h 0.000 +h25 1.928785966 1.098777346 0.886433118 COSM 1 h h 0.000 +h26 -3.186896915 1.082289668 -0.873354556 COSM 1 h h 0.000 +h27 -3.185089209 1.073652273 0.887568439 COSM 1 h h 0.000 +h28 3.202779276 -1.051923507 -0.887732131 COSM 1 h h 0.000 +h29 3.204407977 -1.061891054 0.872605553 COSM 1 h h 0.000 +h30 -4.437166440 -1.093369080 -0.882471571 COSM 1 h h 0.000 +h31 -4.435361136 -1.101710793 0.878274711 COSM 1 h h 0.000 +h32 4.483304881 1.106416788 -0.876293913 COSM 1 h h 0.000 +h33 4.485321642 1.095444112 0.884220104 COSM 1 h h 0.000 +h34 -5.741700129 1.040743991 0.890289847 COSM 1 h h 0.000 +h35 -5.743403945 1.049073179 -0.871604802 COSM 1 h h 0.000 +h36 5.751954948 -1.058716928 -0.891080785 COSM 1 h h 0.000 +h37 5.754095281 -1.069407705 0.869327589 COSM 1 h h 0.000 +h38 -6.979462439 -1.141293462 0.881950469 COSM 1 h h 0.000 +h39 -6.981308938 -1.132653614 -0.881791972 COSM 1 h h 0.000 +h40 7.038251815 1.096642385 -0.879333054 COSM 1 h h 0.000 +h41 7.041060032 1.085201483 0.881095508 COSM 1 h h 0.000 +h42 -8.289408716 1.003102243 0.894971168 COSM 1 h h 0.000 +h43 -8.292016589 1.009827997 -0.872733184 COSM 1 h h 0.000 +h44 8.302224692 -1.068118830 -0.894990212 COSM 1 h h 0.000 +h45 8.304141699 -1.080531332 0.863984682 COSM 1 h h 0.000 +h46 -9.555361854 -1.170584797 0.900478685 COSM 1 h h 0.000 +h47 -9.556762188 -1.165218864 -0.890205941 COSM 1 h h 0.000 +h48 9.621603250 1.070518114 0.883178102 COSM 1 h h 0.000 +h49 10.480312912 -0.194124450 -0.011835556 COSM 1 h h 0.000 +h50 9.619460575 1.083012473 -0.886847400 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=-.3184366149672907E-10 + correction=.000000000000000 + total=-.3184366149672907E-10 +$cosmo_energy + Total energy [a.u.] = -54.9491765652 + Total energy + OC corr. [a.u.] = -54.9491765652 + Total energy corrected [a.u.] = -54.9491765652 + Dielectric energy [a.u.] = 0.0027495671 + Diel. energy + OC corr. [a.u.] = 0.0027495671 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 -25.861141183 1.126178108 0.022513242 -0.000789905 0.258933624 -0.003050609 -0.049900611 + 2 1 -21.476976981 5.510342310 0.022513242 -0.000795043 0.258933624 -0.003070449 -0.044656262 + 3 1 -21.476976981 -3.257986095 0.022513242 -0.000698545 0.258933624 -0.002697775 -0.012165186 + 4 1 -21.476976981 1.126178108 4.406677444 -0.000773688 0.258933624 -0.002987978 -0.035419809 + 5 1 -21.476976981 1.126178108 -4.361650961 -0.000773153 0.258933624 -0.002985912 -0.035296620 + 6 1 -18.945778598 3.657376490 2.553711624 -0.002000177 0.662421308 -0.003019494 -0.027227312 + 7 1 -24.008175363 3.657376490 2.553711624 -0.002038033 0.662421308 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1.20991 + 19 -6.20042474896365 -1.65063195570094 1.67610190880343 h 1.20991 + 20 -7.68420522862381 0.83262084593082 -0.00870332747164 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +c1 0.662854136 0.380004610 -0.000312271 COSM 1 c c 0.000 +c2 -0.662823212 -0.380010116 0.000335828 COSM 1 c c 0.000 +c3 1.885723878 -0.537559909 0.001675973 COSM 1 c c 0.000 +c4 -1.885727408 0.537548868 -0.003647770 COSM 1 c c 0.000 +c5 3.204153189 0.234963903 0.002409667 COSM 1 c c 0.000 +c6 -3.204172372 -0.234955817 -0.000987832 COSM 1 c c 0.000 +h7 0.705237236 1.037287525 -0.881547400 COSM 1 h h 0.000 +h8 0.704446069 1.040061774 0.878882024 COSM 1 h h 0.000 +h9 -0.705794690 -1.036186836 0.882365389 COSM 1 h h 0.000 +h10 -0.703838487 -1.041169543 -0.878052882 COSM 1 h h 0.000 +h11 1.842292669 -1.194326480 0.881702856 COSM 1 h h 0.000 +h12 1.844098596 -1.195784541 -0.877347033 COSM 1 h h 0.000 +h13 -1.843470713 1.198489269 0.873305744 COSM 1 h h 0.000 +h14 -1.842957756 1.191598992 -0.885726708 COSM 1 h h 0.000 +h15 3.281266470 0.877181941 -0.882852335 COSM 1 h h 0.000 +h16 4.066292539 -0.440595239 0.003330421 COSM 1 h h 0.000 +h17 3.279870942 0.877841914 0.887308231 COSM 1 h h 0.000 +h18 -3.280020638 -0.881517436 -0.883191312 COSM 1 h h 0.000 +h19 -3.281123779 -0.873476896 0.886955016 COSM 1 h h 0.000 +h20 -4.066306668 0.440604018 -0.004605603 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=.6016335541737805E-11 + correction=.000000000000000 + total=.6016335541737805E-11 +$cosmo_energy + Total energy [a.u.] = -19.9984590419 + Total energy + OC corr. [a.u.] = -19.9984590419 + Total energy corrected [a.u.] = -19.9984590419 + Dielectric energy [a.u.] = 0.0000759358 + Diel. energy + OC corr. [a.u.] = 0.0000759358 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 1.252612661 4.949351623 -0.000590107 -0.000019421 0.241185721 -0.000080523 -0.001365437 + 2 1 1.252612661 0.718104573 4.230656943 -0.000157766 0.241185721 -0.000654125 -0.004404198 + 3 1 1.252612661 0.718104573 -4.231837156 -0.000157985 0.241185721 -0.000655034 -0.004379854 + 4 1 3.695524284 3.161016196 2.442321516 -0.000370418 0.617017436 -0.000600336 -0.002443517 + 5 1 -1.190298962 3.161016196 2.442321516 -0.000290875 0.617017436 -0.000471421 -0.002038098 + 6 1 3.695524284 3.161016196 -2.443501730 -0.000370859 0.617017436 -0.000601051 -0.002436469 + 7 1 -1.190298962 3.161016196 -2.443501730 -0.000286678 0.617017436 -0.000464618 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b/DB/xtb/hexanol.cosmo @@ -0,0 +1,1070 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=327.1315907900229 +$coord_rad +#atom x y z element radius [A] + 1 7.84889862527447 0.62188487209722 -0.03212567560728 o 1.83158 + 2 0.79666679148365 -0.87657708765442 -0.08594204252382 c 2.23908 + 3 -1.62561486838372 0.69559033643801 -0.09286048354624 c 2.23908 + 4 3.19154044301368 0.74044382489669 -0.06860881706401 c 2.23908 + 5 -4.02216193252011 -0.91682354822552 -0.07180409585556 c 2.23908 + 6 5.57523042151579 -0.86683817581103 -0.05304420106870 c 2.23908 + 7 -6.43383532645861 0.67112454182802 -0.07242609507144 c 2.23908 + 8 0.81415025957648 -2.11793422093353 -1.75263808870399 h 1.20991 + 9 0.79690819350044 -2.12418341843263 1.57596004999219 h 1.20991 + 10 -1.63243481507908 1.95361049055653 1.56181463661941 h 1.20991 + 11 -1.64224464489276 1.92888005867374 -1.76582297344614 h 1.20991 + 12 3.18841924602482 1.96665002324468 1.60989233652667 h 1.20991 + 13 3.22153595914196 1.98374647487546 -1.73094746034725 h 1.20991 + 14 -4.01324053963410 -2.17395421520214 -1.72468892782516 h 1.20991 + 15 -3.99864588918107 -2.14877809506122 1.59980196008035 h 1.20991 + 16 5.55122164605318 -2.16370754424706 1.57450288870417 h 1.20991 + 17 5.67663856941443 -2.01731696978389 -1.77274846425452 h 1.20991 + 18 -8.12638869674309 -0.51980016244884 -0.05103372216278 h 1.20991 + 19 -6.50477818144339 1.90614121179612 1.58955196674336 h 1.20991 + 20 -6.52511827658440 1.87554825291722 -1.75565531266604 h 1.20991 + 21 7.86325301592135 1.58229335047649 1.51882252147679 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +o1 4.153458669 0.329087333 -0.017000177 COSM 1 o o 0.000 +c2 0.421577950 -0.463864661 -0.045478575 COSM 1 c c 0.000 +c3 -0.860238422 0.368090588 -0.049139656 COSM 1 c c 0.000 +c4 1.688890627 0.391826034 -0.036306226 COSM 1 c c 0.000 +c5 -2.128436631 -0.485162173 -0.037997095 COSM 1 c c 0.000 +c6 2.950285158 -0.458711051 -0.028069785 COSM 1 c c 0.000 +c7 -3.404639349 0.355143846 -0.038326243 COSM 1 c c 0.000 +h8 0.430829804 -1.120762628 -0.927456222 COSM 1 h h 0.000 +h9 0.421705694 -1.124069561 0.833962221 COSM 1 h h 0.000 +h10 -0.863847383 1.033806246 0.826476790 COSM 1 h h 0.000 +h11 -0.869038521 1.020719464 -0.934433363 COSM 1 h h 0.000 +h12 1.687238960 1.040706471 0.851918416 COSM 1 h h 0.000 +h13 1.704763572 1.049753524 -0.915978034 COSM 1 h h 0.000 +h14 -2.123715632 -1.150407135 -0.912666161 COSM 1 h h 0.000 +h15 -2.115992475 -1.137084505 0.846578818 COSM 1 h h 0.000 +h16 2.937580260 -1.144984830 0.833191125 COSM 1 h h 0.000 +h17 3.003948044 -1.067518267 -0.938098175 COSM 1 h h 0.000 +h18 -4.300300104 -0.275066426 -0.027005885 COSM 1 h h 0.000 +h19 -3.442180695 1.008686584 0.841154754 COSM 1 h h 0.000 +h20 -3.452944211 0.992497485 -0.929052868 COSM 1 h h 0.000 +h21 4.161054686 0.837313660 0.803726340 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=.1202819311166281E-11 + correction=.000000000000000 + total=.1202819311166281E-11 +$cosmo_energy + Total energy [a.u.] = -24.0603233320 + Total energy + OC corr. [a.u.] = -24.0603233320 + Total energy corrected [a.u.] = -24.0603233320 + Dielectric energy [a.u.] = 0.0044795163 + Diel. energy + OC corr. [a.u.] = 0.0044795163 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 11.310080269 0.621884872 -0.032125676 -0.001258903 0.161385165 -0.007800610 -0.065375022 + 2 1 7.848898625 4.083066516 -0.032125676 -0.000518129 0.161385165 -0.003210512 -0.011093791 + 3 1 7.848898625 0.621884872 3.429055969 -0.000853378 0.161385165 -0.005287835 0.075121165 + 4 1 7.848898625 0.621884872 -3.493307320 -0.001679807 0.161385165 -0.010408685 -0.083379715 + 5 1 9.847212779 2.620199026 1.966188478 -0.002070254 0.412866318 -0.005014345 0.042817873 + 6 1 5.850584471 2.620199026 1.966188478 -0.001497066 0.412866318 -0.003626030 0.062862561 + 7 1 9.847212779 -1.376429282 1.966188478 -0.002585538 0.412866318 -0.006262411 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0.00000000000000 0.00000000000000 6.45313218325332 i 2.32000 + 2 0.00000000000000 0.00000000000000 2.43560967987825 c 2.23908 + 3 2.29652804794736 0.00000000000000 1.15922792627727 c 2.23908 + 4 -2.29652804794736 0.00000000000000 1.15922792627727 c 2.23908 + 5 2.27711618777034 0.00000000000000 -1.47565540119383 c 2.23908 + 6 -2.27711618777034 0.00000000000000 -1.47565540119383 c 2.23908 + 7 0.00000000000000 0.00000000000000 -2.79455828641206 c 2.23908 + 8 4.07422561567603 0.00000000000000 2.18078083172411 h 1.20991 + 9 -4.07422561567603 0.00000000000000 2.18078083172411 h 1.20991 + 10 4.06232753660344 0.00000000000000 -2.48915245702673 h 1.20991 + 11 -4.06232753660344 0.00000000000000 -2.48915245702673 h 1.20991 + 12 0.00000000000000 0.00000000000000 -4.84674723630148 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +i1 0.000000000 0.000000000 3.414850807 COSM 1 i i 0.000 +c2 0.000000000 0.000000000 1.288869257 COSM 1 c c 0.000 +c3 1.215270420 0.000000000 0.613437058 COSM 1 c c 0.000 +c4 -1.215270420 0.000000000 0.613437058 COSM 1 c c 0.000 +c5 1.204998105 0.000000000 -0.780883282 COSM 1 c c 0.000 +c6 -1.204998105 0.000000000 -0.780883282 COSM 1 c c 0.000 +c7 0.000000000 0.000000000 -1.478816697 COSM 1 c c 0.000 +h8 2.155987548 0.000000000 1.154019625 COSM 1 h h 0.000 +h9 -2.155987548 0.000000000 1.154019625 COSM 1 h h 0.000 +h10 2.149691355 0.000000000 -1.317202877 COSM 1 h h 0.000 +h11 -2.149691355 0.000000000 -1.317202877 COSM 1 h h 0.000 +h12 0.000000000 0.000000000 -2.564788422 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=-.1512914191712303E-10 + correction=.000000000000000 + total=-.1512914191712303E-10 +$cosmo_energy + Total energy [a.u.] = -19.1925082318 + Total energy + OC corr. [a.u.] = -19.1925082318 + Total energy corrected [a.u.] = -19.1925082318 + Dielectric energy [a.u.] = 0.0021957249 + Diel. energy + OC corr. [a.u.] = 0.0021957249 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 4.384164202 0.000000000 6.453132183 -0.000643889 0.258933624 -0.002486694 -0.030759904 + 2 1 -4.384164202 0.000000000 6.453132183 -0.000643889 0.258933624 -0.002486694 -0.030759904 + 3 1 0.000000000 4.384164202 6.453132183 -0.000647748 0.258933624 -0.002501597 -0.036896825 + 4 1 0.000000000 -4.384164202 6.453132183 -0.000647748 0.258933624 -0.002501597 -0.036896825 + 5 1 0.000000000 0.000000000 10.837296386 -0.000672288 0.258933624 -0.002596372 -0.046119336 + 6 1 2.531198382 2.531198382 8.984330566 -0.001709172 0.662421308 -0.002580189 -0.042450376 + 7 1 -2.531198382 2.531198382 8.984330566 -0.001709172 0.662421308 -0.002580189 -0.042450376 + 8 1 2.531198382 -2.531198382 8.984330566 -0.001709172 0.662421308 -0.002580189 -0.042450376 + 9 1 -2.531198382 -2.531198382 8.984330566 -0.001709172 0.662421308 -0.002580189 -0.042450376 + 10 1 2.531198382 2.531198382 3.921933801 -0.000051786 0.662421308 -0.000078176 -0.018517397 + 11 1 -2.531198382 2.531198382 3.921933801 -0.000051786 0.662421308 -0.000078176 -0.018517397 + 12 1 2.531198382 -2.531198382 3.921933801 -0.000051786 0.662421308 -0.000078176 -0.018517397 + 13 1 -2.531198382 -2.531198382 3.921933801 -0.000051786 0.662421308 -0.000078176 -0.018517397 + 14 1 0.811577342 0.811577342 10.684394429 -0.001440827 0.555419190 -0.002594126 -0.045859312 + 15 1 -0.811577342 0.811577342 10.684394429 -0.001440827 0.555419190 -0.002594126 -0.045859312 + 16 1 0.811577342 -0.811577342 10.684394429 -0.001440827 0.555419190 -0.002594126 -0.045859312 + 17 1 -0.811577342 -0.811577342 10.684394429 -0.001440827 0.555419190 -0.002594126 -0.045859312 + 18 1 0.811577342 4.231262245 7.264709525 -0.001411948 0.555419190 -0.002542130 -0.039145345 + 19 1 -0.811577342 4.231262245 7.264709525 -0.001411948 0.555419190 -0.002542130 -0.039145345 + 20 1 0.811577342 -4.231262245 7.264709525 -0.001411948 0.555419190 -0.002542130 -0.039145345 + 21 1 -0.811577342 -4.231262245 7.264709525 -0.001411948 0.555419190 -0.002542130 -0.039145345 + 22 1 0.811577342 4.231262245 5.641554841 -0.001389966 0.555419190 -0.002502553 -0.033819188 + 23 1 -0.811577342 4.231262245 5.641554841 -0.001389966 0.555419190 -0.002502553 -0.033819188 + 24 1 0.811577342 -4.231262245 5.641554841 -0.001389966 0.555419190 -0.002502553 -0.033819188 + 25 1 -0.811577342 -4.231262245 5.641554841 -0.001389966 0.555419190 -0.002502553 -0.033819188 + 26 1 4.231262245 0.811577342 7.264709525 -0.001414094 0.555419190 -0.002545994 -0.035512873 + 27 1 -4.231262245 0.811577342 7.264709525 -0.001414094 0.555419190 -0.002545994 -0.035512873 + 28 1 4.231262245 -0.811577342 7.264709525 -0.001414094 0.555419190 -0.002545994 -0.035512873 + 29 1 -4.231262245 -0.811577342 7.264709525 -0.001414094 0.555419190 -0.002545994 -0.035512873 + 30 1 4.231262245 0.811577342 5.641554841 -0.001331811 0.555419190 -0.002397849 -0.024934250 + 31 1 -4.231262245 0.811577342 5.641554841 -0.001331811 0.555419190 -0.002397849 -0.024934250 + 32 1 4.231262245 -0.811577342 5.641554841 -0.001331811 0.555419190 -0.002397849 -0.024934250 + 33 1 -4.231262245 -0.811577342 5.641554841 -0.001331811 0.555419190 -0.002397849 -0.024934250 + 34 1 3.026919245 3.026919245 7.399924411 -0.001709037 0.672504489 -0.002541301 -0.038043880 + 35 1 -3.026919245 3.026919245 7.399924411 -0.001709037 0.672504489 -0.002541301 -0.038043880 + 36 1 3.026919245 -3.026919245 7.399924411 -0.001709037 0.672504489 -0.002541301 -0.038043880 + 37 1 -3.026919245 -3.026919245 7.399924411 -0.001709037 0.672504489 -0.002541301 -0.038043880 + 38 1 3.026919245 3.026919245 5.506339955 -0.001703936 0.672504489 -0.002533717 -0.029899945 + 39 1 -3.026919245 3.026919245 5.506339955 -0.001703936 0.672504489 -0.002533717 -0.029899945 + 40 1 3.026919245 -3.026919245 5.506339955 -0.001703936 0.672504489 -0.002533717 -0.029899945 + 41 1 -3.026919245 -3.026919245 5.506339955 -0.001703936 0.672504489 -0.002533717 -0.029899945 + 42 1 3.026919245 0.946792228 9.480051428 -0.001730142 0.672504489 -0.002572684 -0.043175602 + 43 1 -3.026919245 0.946792228 9.480051428 -0.001730142 0.672504489 -0.002572684 -0.043175602 + 44 1 3.026919245 -0.946792228 9.480051428 -0.001730142 0.672504489 -0.002572684 -0.043175602 + 45 1 -3.026919245 -0.946792228 9.480051428 -0.001730142 0.672504489 -0.002572684 -0.043175602 + 46 1 0.946792228 3.026919245 9.480051428 -0.001734824 0.672504489 -0.002579646 -0.043910823 + 47 1 -0.946792228 3.026919245 9.480051428 -0.001734824 0.672504489 -0.002579646 -0.043910823 + 48 1 0.946792228 -3.026919245 9.480051428 -0.001734824 0.672504489 -0.002579646 -0.043910823 + 49 1 -0.946792228 -3.026919245 9.480051428 -0.001734824 0.672504489 -0.002579646 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4.718364560 -0.001693133 0.649011132 -0.002608790 -0.028300532 + 61 1 -1.734767623 -3.633463684 4.718364560 -0.001693133 0.649011132 -0.002608790 -0.028300532 + 62 1 3.633463684 1.734767623 8.187899806 -0.001661410 0.649011132 -0.002559910 -0.039663082 + 63 1 -3.633463684 1.734767623 8.187899806 -0.001661410 0.649011132 -0.002559910 -0.039663082 + 64 1 3.633463684 -1.734767623 8.187899806 -0.001661410 0.649011132 -0.002559910 -0.039663082 + 65 1 -3.633463684 -1.734767623 8.187899806 -0.001661410 0.649011132 -0.002559910 -0.039663082 + 66 1 3.633463684 1.734767623 4.718364560 -0.001561242 0.649011132 -0.002405571 -0.019002274 + 67 1 -3.633463684 1.734767623 4.718364560 -0.001561242 0.649011132 -0.002405571 -0.019002274 + 68 1 3.633463684 -1.734767623 4.718364560 -0.001561242 0.649011132 -0.002405571 -0.019002274 + 69 1 -3.633463684 -1.734767623 4.718364560 -0.001561242 0.649011132 -0.002405571 -0.019002274 + 70 1 2.097248372 3.849992860 6.453132183 -0.001650156 0.655742730 -0.002516468 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a/DB/xtb/isobutanol.cosmo b/DB/xtb/isobutanol.cosmo new file mode 100644 index 0000000..a060263 --- /dev/null +++ b/DB/xtb/isobutanol.cosmo @@ -0,0 +1,789 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=236.4776390194745 +$coord_rad +#atom x y z element radius [A] + 1 4.20709980024119 0.08062628533228 0.41762013121015 o 1.83158 + 2 -0.34139354363228 0.05535831693933 0.78294022241793 c 2.23908 + 3 1.96120360191635 -1.23388650213488 -0.36029534022105 c 2.23908 + 4 -0.57765375270742 2.79474862032699 -0.10857647266057 c 2.23908 + 5 -2.71225176986928 -1.46165040869409 0.11804932947007 c 2.23908 + 6 -0.10431655559655 0.04258431275564 2.84907766204710 h 1.20991 + 7 2.03729199827146 -3.21579114042992 0.26857057427778 h 1.20991 + 8 1.80080291389006 -1.22104308275178 -2.43833666387824 h 1.20991 + 9 -2.23517958442402 3.70013012406266 0.73962613812437 h 1.20991 + 10 -0.79860848067655 2.86273002965248 -2.17021844765681 h 1.20991 + 11 1.09308659142645 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0.578436567 2.065226416 0.209262034 COSM 1 h h 0.000 +h12 -2.324539859 -0.317092052 0.509132642 COSM 1 h h 0.000 +h13 -1.365892778 -1.806188492 0.422223812 COSM 1 h h 0.000 +h14 -1.583362692 -0.801574099 -1.024436964 COSM 1 h h 0.000 +h15 2.982414814 -0.412411539 -0.168282799 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=-.4467468929514329E-10 + correction=.000000000000000 + total=-.4467468929514329E-10 +$cosmo_energy + Total energy [a.u.] = -17.7303726871 + Total energy + OC corr. [a.u.] = -17.7303726871 + Total energy corrected [a.u.] = -17.7303726871 + Dielectric energy [a.u.] = 0.0040587742 + Diel. energy + OC corr. [a.u.] = 0.0040587742 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 7.668281444 0.080626285 0.417620131 -0.000753404 0.161385165 -0.004668358 0.035995396 + 2 1 4.207099800 3.541807929 0.417620131 -0.001514417 0.161385165 -0.009383868 -0.080239689 + 3 1 4.207099800 0.080626285 3.878801775 -0.001443534 0.161385165 -0.008944653 -0.076345937 + 4 1 4.207099800 0.080626285 -3.043561513 -0.000374988 0.161385165 -0.002323559 -0.006393243 + 5 1 6.205413954 2.078940439 2.415934285 -0.003429342 0.412866318 -0.008306181 -0.069396317 + 6 1 6.205413954 -1.917687869 2.415934285 -0.001459708 0.412866318 -0.003535547 -0.014780131 + 7 1 6.205413954 2.078940439 -1.580694023 -0.001624293 0.412866318 -0.003934187 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0.075337753 diff --git a/DB/xtb/isooctane.cosmo b/DB/xtb/isooctane.cosmo new file mode 100644 index 0000000..20d72a4 --- /dev/null +++ b/DB/xtb/isooctane.cosmo @@ -0,0 +1,1189 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=354.7601789729379 +$coord_rad +#atom x y z element radius [A] + 1 -2.23368706093039 -0.16723645033475 -0.06196447251155 c 2.23908 + 2 0.38412740404086 -1.36259751082916 0.47967959631615 c 2.23908 + 3 2.80361639959044 -0.10575592311502 -0.53011004569741 c 2.23908 + 4 -4.23013937300237 -2.23517989620627 0.37779140396164 c 2.23908 + 5 -2.42310012356702 0.73754413915314 -2.80866852752271 c 2.23908 + 6 -2.83686759565682 2.02783903838018 1.74194391065388 c 2.23908 + 7 3.31153739231824 2.54412542564927 0.51549206703138 c 2.23908 + 8 5.05850105060720 -1.82929131475920 0.06186492795488 c 2.23908 + 9 0.34806356719787 -3.28310972272931 -0.31510948518076 h 1.20991 + 10 0.57603415038745 -1.59958548311445 2.53899446848430 h 1.20991 + 11 2.64862719146233 0.03336211541336 -2.59791026055198 h 1.20991 + 12 -3.97405902016689 -3.80761844046093 -0.94694009256100 h 1.20991 + 13 -6.14181731066210 -1.47822024890434 0.11932891896297 h 1.20991 + 14 -4.09508685250308 -2.99044910922052 2.30386635087971 h 1.20991 + 15 -4.34943194518741 1.38039211346934 -3.22217221552245 h 1.20991 + 16 -1.13703077331496 2.31526264114810 -3.18578795415291 h 1.20991 + 17 -1.96292550912131 -0.79439198541979 -4.12718134816850 h 1.20991 + 18 -1.56586225093203 3.63409290732710 1.48665011246415 h 1.20991 + 19 -4.77085334175861 2.70082698161280 1.41915684645745 h 1.20991 + 20 -2.69921306708008 1.41000979675180 3.71528071462228 h 1.20991 + 21 3.22133587735751 2.54504950550009 2.58761706018326 h 1.20991 + 22 5.20265356534056 3.18405915332969 -0.03813353477643 h 1.20991 + 23 1.95902664063003 3.94003355615089 -0.18383307714406 h 1.20991 + 24 5.31566144005587 -2.00780453243917 2.11264731736072 h 1.20991 + 25 6.81030493554070 -1.06099795558804 -0.73134177429105 h 1.20991 + 26 4.78058460935402 -3.73035880076489 -0.71116090725193 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +c1 -1.182016399 -0.088497727 -0.032790190 COSM 1 c c 0.000 +c2 0.203271487 -0.721055617 0.253835534 COSM 1 c c 0.000 +c3 1.483610044 -0.055963630 -0.280522181 COSM 1 c c 0.000 +c4 -2.238493563 -1.182806373 0.199918620 COSM 1 c c 0.000 +c5 -1.282249484 0.390291587 -1.486283516 COSM 1 c c 0.000 +c6 -1.501205821 1.073086306 0.921797106 COSM 1 c c 0.000 +c7 1.752390284 1.346293322 0.272786680 COSM 1 c c 0.000 +c8 2.676843726 -0.968019366 0.032737513 COSM 1 c c 0.000 +h9 0.184187325 -1.737347007 -0.166748774 COSM 1 h h 0.000 +h10 0.304824173 -0.846464263 1.343578136 COSM 1 h h 0.000 +h11 1.401593280 0.017654473 -1.374755033 COSM 1 h h 0.000 +h12 -2.102981663 -2.014905093 -0.501099164 COSM 1 h h 0.000 +h13 -3.250110056 -0.782240541 0.063146150 COSM 1 h h 0.000 +h14 -2.167026840 -1.582477666 1.219153683 COSM 1 h h 0.000 +h15 -2.301620479 0.730472116 -1.705100264 COSM 1 h h 0.000 +h16 -0.601690829 1.225184341 -1.685846541 COSM 1 h h 0.000 +h17 -1.038735543 -0.420374174 -2.184010517 COSM 1 h h 0.000 +h18 -0.828618695 1.923079327 0.786701433 COSM 1 h h 0.000 +h19 -2.524627099 1.429216222 0.750985532 COSM 1 h h 0.000 +h20 -1.428362175 0.746145121 1.966042069 COSM 1 h h 0.000 +h21 1.704657693 1.346782324 1.369308106 COSM 1 h h 0.000 +h22 2.753125958 1.684931698 -0.020179399 COSM 1 h h 0.000 +h23 1.036672350 2.084976162 -0.097280284 COSM 1 h h 0.000 +h24 2.812927156 -1.062484501 1.117964919 COSM 1 h h 0.000 +h25 3.603858506 -0.561455991 -0.387009436 COSM 1 h h 0.000 +h26 2.529776665 -1.974021049 -0.376330180 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=.5069078728818510E-10 + correction=.000000000000000 + total=.5069078728818510E-10 +$cosmo_energy + Total energy [a.u.] = -26.3286142458 + Total energy + OC corr. [a.u.] = -26.3286142458 + Total energy corrected [a.u.] = -26.3286142458 + Dielectric energy [a.u.] = 0.0000790086 + Diel. energy + OC corr. [a.u.] = 0.0000790086 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 -1.450417075 -0.950506436 4.021713753 0.000181143 0.517349488 0.000350136 -0.005911436 + 2 1 -3.016957047 -0.950506436 4.021713753 0.000088593 0.517349488 0.000171245 -0.007023412 + 3 1 -6.317365287 0.616033536 -0.845234458 0.000104250 0.517349488 0.000201508 -0.005290658 + 4 1 -1.319918407 -3.088578474 -2.983306496 0.000281660 0.626409493 0.000449643 -0.005505820 + 5 1 -2.233687061 -2.191333992 3.653742827 0.000181633 0.610796623 0.000297371 -0.005878117 + 6 2 0.384127404 -5.593844560 0.479679596 -0.000135109 0.241185721 -0.000560188 0.001742462 + 7 2 0.384127404 -1.362597511 4.710926646 -0.000245582 0.241185721 -0.001018228 0.000877181 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-4.824098114 -0.711160907 0.000014705 0.178345189 0.000082454 -0.000332769 + 1095 26 2.772768748 -4.824098114 -0.711160907 0.000165794 0.178345189 0.000929624 0.000092765 + 1096 26 5.874323923 -3.730358801 -2.718976769 0.000002284 0.178345189 0.000012809 -0.001603482 + 1097 26 3.686845296 -3.730358801 -2.718976769 0.000048193 0.178345189 0.000270221 -0.002455565 + 1098 26 4.780584609 -4.824098114 -2.718976769 0.000281035 0.178345189 0.001575790 0.001954075 + 1099 26 4.780584609 -5.738174662 0.382578406 0.000223925 0.178345189 0.001255568 0.001360037 + 1100 26 4.780584609 -5.738174662 -1.804900220 0.000290409 0.178345189 0.001628353 0.003467637 diff --git a/DB/xtb/isopropanol.cosmo b/DB/xtb/isopropanol.cosmo new file mode 100644 index 0000000..db168dc --- /dev/null +++ b/DB/xtb/isopropanol.cosmo @@ -0,0 +1,666 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=198.5250361501233 +$coord_rad +#atom x y z element radius [A] + 1 -3.22363874810141 0.01854083538808 0.00000000000000 o 1.83158 + 2 -0.62308230136130 -0.81345580433633 0.00000000000000 c 2.23908 + 3 0.71949523856879 0.05942486930970 -2.39045528808066 c 2.23908 + 4 0.71949523856879 0.05942486930970 2.39045528808066 c 2.23908 + 5 -0.75161070763423 -2.88327236759258 0.00000000000000 h 1.20991 + 6 2.64941071592319 -0.68598281583829 -2.45775618334335 h 1.20991 + 7 -0.29240895841232 -0.58661324304412 -4.07467657092088 h 1.20991 + 8 0.82863735692868 2.12969983757137 -2.44014744462149 h 1.20991 + 9 2.64941071592319 -0.68598281583829 2.45775618334335 h 1.20991 + 10 -0.29240895841232 -0.58661324304412 4.07467657092088 h 1.20991 + 11 0.82863735692868 2.12969983757137 2.44014744462149 h 1.20991 + 12 -3.21183734129180 1.84513004054354 0.00000000000000 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +o1 -1.705876320 0.009811388 0.000000000 COSM 1 o o 0.000 +c2 -0.329720985 -0.430462314 0.000000000 COSM 1 c c 0.000 +c3 0.380740519 0.031446290 -1.264974579 COSM 1 c c 0.000 +c4 0.380740519 0.031446290 1.264974579 COSM 1 c c 0.000 +h5 -0.397735295 -1.525762171 0.000000000 COSM 1 h h 0.000 +h6 1.402007903 -0.363006507 -1.300588683 COSM 1 h h 0.000 +h7 -0.154736171 -0.310422389 -2.156226183 COSM 1 h h 0.000 +h8 0.438496046 1.126988725 -1.291270539 COSM 1 h h 0.000 +h9 1.402007903 -0.363006507 1.300588683 COSM 1 h h 0.000 +h10 -0.154736171 -0.310422389 2.156226183 COSM 1 h h 0.000 +h11 0.438496046 1.126988725 1.291270539 COSM 1 h h 0.000 +h12 -1.699631284 0.976400859 0.000000000 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=.7548024705261724E-12 + correction=.000000000000000 + total=.7548024705261724E-12 +$cosmo_energy + Total energy [a.u.] = -14.5718294562 + Total energy + OC corr. [a.u.] = -14.5718294562 + Total energy corrected [a.u.] = -14.5718294562 + Dielectric energy [a.u.] = 0.0046715607 + Diel. energy + OC corr. [a.u.] = 0.0046715607 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 -6.684820392 0.018540835 0.000000000 -0.001342949 0.161385165 -0.008321393 -0.071882802 + 2 1 -3.223638748 -3.442640809 0.000000000 -0.000445982 0.161385165 -0.002763462 -0.075221495 + 3 1 -3.223638748 0.018540835 3.461181644 -0.001362604 0.161385165 -0.008443183 -0.052622171 + 4 1 -3.223638748 0.018540835 -3.461181644 -0.001362604 0.161385165 -0.008443183 -0.052622171 + 5 1 -5.221952902 2.016854989 1.998314154 -0.001379023 0.412866318 -0.003340119 -0.011502909 + 6 1 -5.221952902 -1.979773319 1.998314154 -0.003878492 0.412866318 -0.009394063 -0.088933531 + 7 1 -5.221952902 2.016854989 -1.998314154 -0.001379023 0.412866318 -0.003340119 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+$coord_rad +#atom x y z element radius [A] + 1 2.51731873389108 0.73611021713472 0.40738008197970 c 2.23908 + 2 -0.31747267749248 0.37658943380148 0.21264897137673 c 2.23908 + 3 3.74091645237897 0.95466647188318 -2.21349534948960 c 2.23908 + 4 3.75202485004789 -1.38894798018887 1.94800636484664 c 2.23908 + 5 -1.97589792265454 2.16372766097326 1.22534739023291 c 2.23908 + 6 -1.34442331731153 -1.74871830325720 -0.98270226960780 c 2.23908 + 7 -4.58641033972617 1.84697393444870 1.05448956414666 c 2.23908 + 8 -3.94855267210928 -2.07353886993636 -1.15825355704342 c 2.23908 + 9 -5.58320778018549 -0.27498729908743 -0.13895755302182 c 2.23908 + 10 2.83945833927435 2.52308346233761 1.41294683803571 h 1.20991 + 11 3.51991982732756 -0.80589248520526 -3.28202716129192 h 1.20991 + 12 5.76772831481227 1.33758648206802 -2.03326257293878 h 1.20991 + 13 2.88324227571327 2.48485003012500 -3.31165761169186 h 1.20991 + 14 2.90293273970552 -1.53584464098272 3.82961393527804 h 1.20991 + 15 5.77914202198771 -1.03225069383268 2.17295296220410 h 1.20991 + 16 3.53042753360029 -3.21613845591060 0.99804340694514 h 1.20991 + 17 -1.21301426376808 3.82793834862208 2.16168621435462 h 1.20991 + 18 -0.10006159354368 -3.17179926591098 -1.78891054830217 h 1.20991 + 19 -5.84058984661394 3.26220982567497 1.85645286665860 h 1.20991 + 20 -4.70722505941214 -3.73705790105510 -2.09445234593978 h 1.20991 + 21 -7.61625561592157 -0.52855997170181 -0.27584962673166 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +c1 1.332107830 0.389532788 0.215576276 COSM 1 c c 0.000 +c2 -0.167999322 0.199282565 0.112529000 COSM 1 c c 0.000 +c3 1.979607918 0.505187788 -1.171331404 COSM 1 c c 0.000 +c4 1.985486230 -0.734999686 1.030840671 COSM 1 c c 0.000 +c5 -1.045600249 1.144995475 0.648425975 COSM 1 c c 0.000 +c6 -0.711438247 -0.925381960 -0.520023694 COSM 1 c c 0.000 +c7 -2.427024057 0.977376606 0.558011898 COSM 1 c c 0.000 +c8 -2.089484284 -1.097269618 -0.612921444 COSM 1 c c 0.000 +c9 -2.954506595 -0.145517025 -0.073533177 COSM 1 c c 0.000 +h10 1.502576784 1.335158393 0.747699336 COSM 1 h h 0.000 +h11 1.862661530 -0.426459977 -1.736774140 COSM 1 h h 0.000 +h12 3.052150666 0.707820350 -1.075956317 COSM 1 h h 0.000 +h13 1.525746247 1.314926130 -1.752453901 COSM 1 h h 0.000 +h14 1.536165993 -0.812734059 2.026544609 COSM 1 h h 0.000 +h15 3.058190540 -0.546243594 1.149877295 COSM 1 h h 0.000 +h16 1.868221969 -1.701907336 0.528141875 COSM 1 h h 0.000 +h17 -0.641899564 2.025657927 1.143915188 COSM 1 h h 0.000 +h18 -0.052950320 -1.678444045 -0.946650782 COSM 1 h h 0.000 +h19 -3.090707332 1.726287257 0.982392641 COSM 1 h h 0.000 +h20 -2.490956459 -1.977566061 -1.108336554 COSM 1 h h 0.000 +h21 -4.030349278 -0.279701918 -0.145973350 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=.5341405030952207E-10 + correction=.000000000000000 + total=.5341405030952207E-10 +$cosmo_energy + Total energy [a.u.] = -25.3852925665 + Total energy + OC corr. [a.u.] = -25.3852925665 + Total energy corrected [a.u.] = -25.3852925665 + Dielectric energy [a.u.] = 0.0003485566 + Diel. energy + OC corr. 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-0.275849627 0.000250332 0.178345189 0.001403639 0.000444446 + 941 21 -9.624071478 -1.622299285 -0.275849627 0.000253399 0.178345189 0.001420835 0.001246494 + 942 21 -8.709994929 -0.528559972 1.731966235 0.000045331 0.178345189 0.000254177 -0.003327049 + 943 21 -8.709994929 -0.528559972 -2.283665488 0.000121491 0.178345189 0.000681213 -0.002032844 + 944 21 -9.624071478 -0.528559972 0.817889686 0.000253808 0.178345189 0.001423129 0.000506750 + 945 21 -9.624071478 -0.528559972 -1.369588940 0.000253941 0.178345189 0.001423873 0.000949418 diff --git a/DB/xtb/isopropyltoluene.cosmo b/DB/xtb/isopropyltoluene.cosmo new file mode 100644 index 0000000..7e0f802 --- /dev/null +++ b/DB/xtb/isopropyltoluene.cosmo @@ -0,0 +1,1167 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=392.1414640126669 +$coord_rad +#atom x y z element radius [A] + 1 3.73654144143438 -0.81193232443962 -0.00698602239569 c 2.23908 + 2 0.88832564632885 -0.50832905542022 0.00139761013745 c 2.23908 + 3 4.93198186652615 0.32114998874322 2.38064698085519 c 2.23908 + 4 4.92078891967608 0.33412127198369 -2.39380455533169 c 2.23908 + 5 -0.23826493151016 1.88399280916476 0.00063335122516 c 2.23908 + 6 -0.70144406162296 -2.61339627048550 0.02188772392960 c 2.23908 + 7 -4.44520290490508 0.04131443133145 0.02904530725290 c 2.23908 + 8 -2.85306451736602 2.15231464777365 0.01606844370864 c 2.23908 + 9 -3.32178904971700 -2.34623063447408 0.03787262139988 c 2.23908 + 10 -7.27420953165988 0.33817021391201 -0.01539111088253 c 2.23908 + 11 4.13216914186269 -2.84982890917748 -0.01329768854664 h 1.20991 + 12 4.63149201082830 2.36933679239121 2.45506994416768 h 1.20991 + 13 6.97406648681650 -0.02178646919361 2.40057363693549 h 1.20991 + 14 4.11400403803189 -0.51032717815577 4.09016787651511 h 1.20991 + 15 4.09449426523701 -0.48742723317414 -4.10411992910119 h 1.20991 + 16 6.96258209142461 -0.00955173678276 -2.42510408525835 h 1.20991 + 17 4.62153996825076 2.38287534416421 -2.45579558718259 h 1.20991 + 18 0.93633091260043 3.57092544923896 -0.00440209203213 h 1.20991 + 19 0.12193512549703 -4.49802369202099 0.03301513499290 h 1.20991 + 20 -3.67637661209567 4.03684434222177 0.02199029347297 h 1.20991 + 21 -4.51006421389357 -4.02442732709950 0.06130478892714 h 1.20991 + 22 -8.21168381026955 -1.26853602154982 0.88660059699489 h 1.20991 + 23 -7.86226990839652 2.07076038726927 0.94766744478464 h 1.20991 + 24 -7.97188237307826 0.44799117377936 -1.96504068456880 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +c1 1.977292762 -0.429656123 -0.003696844 COSM 1 c c 0.000 +c2 0.470081732 -0.268996177 0.000739584 COSM 1 c c 0.000 +c3 2.609892650 0.169945271 1.259784246 COSM 1 c c 0.000 +c4 2.603969598 0.176809379 -1.266746936 COSM 1 c c 0.000 +c5 -0.126084384 0.996966153 0.000335155 COSM 1 c c 0.000 +c6 -0.371188247 -1.382949878 0.011582486 COSM 1 c c 0.000 +c7 -2.352300293 0.021862658 0.015370116 COSM 1 c c 0.000 +c8 -1.509776864 1.138955968 0.008503055 COSM 1 c c 0.000 +c9 -1.757815228 -1.241571898 0.020041330 COSM 1 c c 0.000 +c10 -3.849346269 0.178951987 -0.008144626 COSM 1 c c 0.000 +h11 2.186649944 -1.508064654 -0.007036834 COSM 1 h h 0.000 +h12 2.450880252 1.253799152 1.299167186 COSM 1 h h 0.000 +h13 3.690517395 -0.011528904 1.270328980 COSM 1 h h 0.000 +h14 2.177037384 -0.270053538 2.164423830 COSM 1 h h 0.000 +h15 2.166713256 -0.257935408 -2.171806939 COSM 1 h h 0.000 +h16 3.684440114 -0.005054562 -1.283309935 COSM 1 h h 0.000 +h17 2.445613857 1.260963446 -1.299551180 COSM 1 h h 0.000 +h18 0.495485027 1.889652545 -0.002329487 COSM 1 h h 0.000 +h19 0.064525296 -2.380251853 0.017470859 COSM 1 h h 0.000 +h20 -1.945454902 2.136206228 0.011636763 COSM 1 h h 0.000 +h21 -2.386623423 -2.129635426 0.032441100 COSM 1 h h 0.000 +h22 -4.345436339 -0.671280416 0.469168875 COSM 1 h h 0.000 +h23 -4.160534448 1.095799308 0.501484062 COSM 1 h h 0.000 +h24 -4.218538871 0.237066742 -1.039854845 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=-.1788865686440030E-12 + correction=.000000000000000 + total=-.1788865686440030E-12 +$cosmo_energy + Total energy [a.u.] = -28.5562839082 + Total energy + OC corr. [a.u.] = -28.5562839082 + Total energy corrected [a.u.] = -28.5562839082 + Dielectric energy [a.u.] = 0.0004481374 + Diel. energy + OC corr. [a.u.] = 0.0004481374 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 7.967788491 -0.811932324 -0.006986022 0.000055986 0.241185721 0.000232126 0.003182313 + 2 1 3.736541441 3.419314725 -0.006986022 0.000015397 0.241185721 0.000063837 -0.000735624 + 3 1 3.736541441 -5.043179374 -0.006986022 -0.000024014 0.241185721 -0.000099567 0.004531073 + 4 1 6.179453064 -3.254843947 2.435925601 0.000113459 0.617017436 0.000183883 -0.001652306 + 5 1 6.179453064 -3.254843947 -2.449897645 0.000118451 0.617017436 0.000191974 -0.001555771 + 6 1 4.519811427 -4.895610550 0.776283963 -0.000091912 0.517349488 -0.000177659 0.004872292 + 7 1 2.953271456 -4.895610550 0.776283963 0.000004620 0.517349488 0.000008931 0.001345077 + 8 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100644 index 0000000..59cb31e --- /dev/null +++ b/DB/xtb/mcresol.cosmo @@ -0,0 +1,849 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=298.7857828164260 +$coord_rad +#atom x y z element radius [A] + 1 5.05498457106012 -2.10151058584919 0.00651184862607 o 1.83158 + 2 -1.65700826503517 -0.55083856793142 -0.03421617456308 c 2.23908 + 3 0.60267864576018 -1.90948276724309 -0.02530852527846 c 2.23908 + 4 -1.56447751570042 2.09286525479296 -0.02718082512977 c 2.23908 + 5 2.91659418382250 -0.64744204193708 0.00256043702087 c 2.23908 + 6 -4.15032387671085 -1.91920961345392 0.00224691876975 c 2.23908 + 7 0.75303218955665 3.33775200331128 0.00089616919326 c 2.23908 + 8 3.01052608513684 1.98739948448160 0.01691968258821 c 2.23908 + 9 0.58752341315835 -3.96443335030594 -0.04272663079505 h 1.20991 + 10 -3.31095147456271 3.17358512053189 -0.04637978019206 h 1.20991 + 11 -4.02525889873617 -3.73904065540537 -0.97029310613963 h 1.20991 + 12 -4.74372077858080 -2.29731857541048 1.95242478730165 h 1.20991 + 13 -5.63481486731877 -0.79136527156359 -0.88992839808668 h 1.20991 + 14 0.81214774364329 5.39053097694551 0.00231157694696 h 1.20991 + 15 4.82123492991865 2.95949989941731 0.03080459686467 h 1.20991 + 16 6.52783391458836 -1.02099131038053 0.02135742287330 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +o1 2.674982885 -1.112071614 0.003445922 COSM 1 o o 0.000 +c2 -0.876851093 -0.291491244 -0.018106422 COSM 1 c c 0.000 +c3 0.318923834 -1.010454859 -0.013392696 COSM 1 c c 0.000 +c4 -0.827885925 1.107496701 -0.014383475 COSM 1 c c 0.000 +c5 1.543395319 -0.342611606 0.001354925 COSM 1 c c 0.000 +c6 -2.196257017 -1.015602085 0.001189018 COSM 1 c c 0.000 +c7 0.398487511 1.766262460 0.000474232 COSM 1 c c 0.000 +c8 1.593101945 1.051686614 0.008953511 COSM 1 c c 0.000 +h9 0.310904030 -2.097887978 -0.022609961 COSM 1 h h 0.000 +h10 -1.752080229 1.679389078 -0.024543125 COSM 1 h h 0.000 +h11 -2.130075475 -1.978615289 -0.513457047 COSM 1 h h 0.000 +h12 -2.510269164 -1.215688749 1.033178799 COSM 1 h h 0.000 +h13 -2.981815892 -0.418772506 -0.470929871 COSM 1 h h 0.000 +h14 0.429770118 2.852546412 0.001223234 COSM 1 h h 0.000 +h15 2.551287890 1.566100048 0.016301092 COSM 1 h h 0.000 +h16 3.454381265 -0.540285384 0.011301863 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=.2941577537107776E-11 + correction=.000000000000000 + total=.2941577537107776E-11 +$cosmo_energy + Total energy [a.u.] = -23.1334227771 + Total energy + OC corr. [a.u.] = -23.1334227771 + Total energy corrected [a.u.] = -23.1334227771 + Dielectric energy [a.u.] = 0.0044098663 + Diel. energy + OC corr. [a.u.] = 0.0044098663 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 8.516166215 -2.101510586 0.006511849 -0.000529706 0.161385165 -0.003282244 0.072738938 + 2 1 5.054984571 -5.562692230 0.006511849 -0.001219345 0.161385165 -0.007555498 -0.068684441 + 3 1 5.054984571 -2.101510586 3.467693493 -0.001121558 0.161385165 -0.006949571 -0.035906777 + 4 1 5.054984571 -2.101510586 -3.454669795 -0.001140815 0.161385165 -0.007068894 -0.037080568 + 5 1 7.053298725 -0.103196432 2.004826003 -0.001552689 0.412866318 -0.003760754 0.080761120 + 6 1 7.053298725 -4.099824740 2.004826003 -0.002208835 0.412866318 -0.005350001 -0.034388706 + 7 1 3.056670417 -4.099824740 2.004826003 -0.001835060 0.412866318 -0.004444684 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0.002988731 0.178345189 0.016758124 0.071103557 + 773 16 7.621573228 -1.020991310 2.029173285 0.003050518 0.178345189 0.017104574 0.071640572 + 774 16 7.621573228 -1.020991310 -1.986458439 0.003055614 0.178345189 0.017133147 0.070483529 + 775 16 8.535649776 -1.020991310 1.115096736 0.002670119 0.178345189 0.014971635 0.091269937 + 776 16 8.535649776 -1.020991310 -1.072381890 0.002699807 0.178345189 0.015138096 0.090801464 + 777 16 6.527833915 0.072748003 2.029173285 0.003262750 0.178345189 0.018294577 0.068782239 + 778 16 6.527833915 0.072748003 -1.986458439 0.003153368 0.178345189 0.017681261 0.067519523 + 779 16 6.527833915 0.986824551 1.115096736 0.001548268 0.178345189 0.008681298 0.090286298 + 780 16 6.527833915 0.986824551 -1.072381890 0.001512852 0.178345189 0.008482721 0.089713559 diff --git a/DB/xtb/mesitylene.cosmo b/DB/xtb/mesitylene.cosmo new file mode 100644 index 0000000..fa1e79c --- /dev/null +++ b/DB/xtb/mesitylene.cosmo @@ -0,0 +1,1051 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=359.9391087702792 +$coord_rad +#atom x y z element radius [A] + 1 1.32842664669286 -2.30090244620039 -0.04547172702375 c 2.23908 + 2 1.32842664669286 2.30090244620039 -0.04547172702375 c 2.23908 + 3 -2.65685329338571 0.00000000000000 -0.04547172702375 c 2.23908 + 4 2.62295224742673 0.00000000000000 -0.05022517813851 c 2.23908 + 5 -1.31147612371337 -2.27154327918502 -0.05022517813851 c 2.23908 + 6 -1.31147612371337 2.27154327918502 -0.05022517813851 c 2.23908 + 7 2.75095567689396 -4.76479500175037 -0.00102834683233 c 2.23908 + 8 2.75095567689396 4.76479500175037 -0.00102834683233 c 2.23908 + 9 -5.50191135378792 0.00000000000000 -0.00102834683233 c 2.23908 + 10 4.68075655421235 0.00000000000000 -0.07468167376479 h 1.20991 + 11 -2.34037827710617 -4.05365408487841 -0.07468167376479 h 1.20991 + 12 -2.34037827710617 4.05365408487841 -0.07468167376479 h 1.20991 + 13 1.67988747934086 -6.26830068020264 -0.93180856723993 h 1.20991 + 14 4.58856388794433 -4.58897557270990 -0.93180856723993 h 1.20991 + 15 3.10100885761820 -5.37110489611586 1.95074168884159 h 1.20991 + 16 3.10100885761820 5.37110489611586 1.95074168884159 h 1.20991 + 17 4.58856388794433 4.58897557270990 -0.93180856723993 h 1.20991 + 18 1.67988747934086 6.26830068020264 -0.93180856723993 h 1.20991 + 19 -6.26845136728519 -1.67932510749272 -0.93180856723993 h 1.20991 + 20 -6.20201771523640 0.00000000000000 1.95074168884159 h 1.20991 + 21 -6.26845136728519 1.67932510749272 -0.93180856723993 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +c1 0.702973173 -1.217585252 -0.024062604 COSM 1 c c 0.000 +c2 0.702973173 1.217585252 -0.024062604 COSM 1 c c 0.000 +c3 -1.405946346 0.000000000 -0.024062604 COSM 1 c c 0.000 +c4 1.388006683 0.000000000 -0.026578022 COSM 1 c c 0.000 +c5 -0.694003342 -1.202049048 -0.026578022 COSM 1 c c 0.000 +c6 -0.694003342 1.202049048 -0.026578022 COSM 1 c c 0.000 +c7 1.455743187 -2.521421163 -0.000544178 COSM 1 c c 0.000 +c8 1.455743187 2.521421163 -0.000544178 COSM 1 c c 0.000 +c9 -2.911486375 0.000000000 -0.000544178 COSM 1 c c 0.000 +h10 2.476949928 0.000000000 -0.039519843 COSM 1 h h 0.000 +h11 -1.238474964 -2.145101562 -0.039519843 COSM 1 h h 0.000 +h12 -1.238474964 2.145101562 -0.039519843 COSM 1 h h 0.000 +h13 0.888958253 -3.317042179 -0.493091904 COSM 1 h h 0.000 +h14 2.428163666 -2.428381520 -0.493091904 COSM 1 h h 0.000 +h15 1.640983371 -2.842266572 1.032288142 COSM 1 h h 0.000 +h16 1.640983371 2.842266572 1.032288142 COSM 1 h h 0.000 +h17 2.428163666 2.428381520 -0.493091904 COSM 1 h h 0.000 +h18 0.888958253 3.317042179 -0.493091904 COSM 1 h h 0.000 +h19 -3.317121919 -0.888660659 -0.493091904 COSM 1 h h 0.000 +h20 -3.281966741 0.000000000 1.032288142 COSM 1 h h 0.000 +h21 -3.317121919 0.888660659 -0.493091904 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=-.2112475732535257E-10 + correction=.000000000000000 + total=-.2112475732535257E-10 +$cosmo_energy + Total energy [a.u.] = -25.3967719506 + Total energy + OC corr. [a.u.] = -25.3967719506 + Total energy corrected [a.u.] = -25.3967719506 + Dielectric energy [a.u.] = 0.0005580352 + Diel. energy + OC corr. [a.u.] = 0.0005580352 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 1.328426647 -2.300902446 4.185775322 -0.000238816 0.241185721 -0.000990173 -0.016488756 + 2 1 1.328426647 -2.300902446 -4.276718776 -0.000287580 0.241185721 -0.001192358 -0.019045477 + 3 1 -1.114484976 -4.743814069 2.397439896 0.000000507 0.617017436 0.000000822 -0.013464255 + 4 1 -1.114484976 -4.743814069 -2.488383350 0.000001299 0.617017436 0.000002105 -0.012530445 + 5 1 2.111696633 -1.517632460 4.038206499 -0.000414415 0.517349488 -0.000801034 -0.018143976 + 6 1 0.545156661 -1.517632460 4.038206499 -0.000577835 0.517349488 -0.001116914 -0.021451642 + 7 1 2.111696633 -3.084172432 4.038206499 -0.000217778 0.517349488 -0.000420950 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3.687140969 0.161930746 0.000176008 0.178345189 0.000986897 0.005081203 + 972 21 -6.268451367 3.687140969 -2.025547880 0.000411007 0.178345189 0.002304557 0.006469191 diff --git a/DB/xtb/methoxyethanol.cosmo b/DB/xtb/methoxyethanol.cosmo new file mode 100644 index 0000000..d379b18 --- /dev/null +++ b/DB/xtb/methoxyethanol.cosmo @@ -0,0 +1,728 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=221.7093880679342 +$coord_rad +#atom x y z element radius [A] + 1 -1.72753942199031 1.15985991036689 -0.09754159484322 o 1.83158 + 2 5.01651191896321 -0.29439857487222 -0.12013670211371 o 1.83158 + 3 0.42225384937526 -0.45723061814844 -0.12852582242862 c 2.23908 + 4 2.76540076140469 1.20552897275574 -0.10289654930163 c 2.23908 + 5 -4.03633081014151 -0.23045382562482 -0.11812990261082 c 2.23908 + 6 0.41553192329534 -1.70799465870810 1.54191055057762 h 1.20991 + 7 0.41496598180372 -1.65724966999756 -1.83224119091683 h 1.20991 + 8 2.71698966609372 2.46918467624383 1.54585820694022 h 1.20991 + 9 2.82241859625230 2.37206680037329 -1.81114944085852 h 1.20991 + 10 -4.19239801612480 -1.39719076251354 -1.83144259304669 h 1.20991 + 11 -5.57805071718874 1.14279493588778 -0.08591622469798 h 1.20991 + 12 -4.18108735943562 -1.46313039201106 1.54951742765163 h 1.20991 + 13 5.14133362769277 -1.14178679375172 1.49069383564855 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +o1 -0.914174578 0.613771489 -0.051616794 COSM 1 o o 0.000 +o2 2.654624032 -0.155789031 -0.063573611 COSM 1 o o 0.000 +c3 0.223447135 -0.241956046 -0.068012943 COSM 1 c c 0.000 +c4 1.463387198 0.637938519 -0.054450514 COSM 1 c c 0.000 +c5 -2.135934479 -0.121950924 -0.062511658 COSM 1 c c 0.000 +h6 0.219890045 -0.903831934 0.815944000 COSM 1 h h 0.000 +h7 0.219590561 -0.876978840 -0.969580373 COSM 1 h h 0.000 +h8 1.437769147 1.306636381 0.818033010 COSM 1 h h 0.000 +h9 1.493559739 1.255243810 -0.958419099 COSM 1 h h 0.000 +h10 -2.218521695 -0.739361579 -0.969157773 COSM 1 h h 0.000 +h11 -2.951777595 0.604741093 -0.045464912 COSM 1 h h 0.000 +h12 -2.212536353 -0.774255332 0.819969387 COSM 1 h h 0.000 +h13 2.720676842 -0.604207607 0.788841279 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=.4268507818256176E-10 + correction=.000000000000000 + total=.4268507818256176E-10 +$cosmo_energy + Total energy [a.u.] = -18.6205072647 + Total energy + OC corr. [a.u.] = -18.6205072647 + Total energy corrected [a.u.] = -18.6205072647 + Dielectric energy [a.u.] = 0.0064066863 + Diel. energy + OC corr. [a.u.] = 0.0064066863 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 -1.727539422 4.621041554 -0.097541595 -0.001255542 0.161385165 -0.007779785 -0.067170657 + 2 1 -1.727539422 1.159859910 3.363640049 -0.001280982 0.161385165 -0.007937419 -0.038826780 + 3 1 -1.727539422 1.159859910 -3.558723239 -0.001281444 0.161385165 -0.007940283 -0.049764672 + 4 1 0.270774732 3.158174064 1.900772559 -0.001180778 0.412866318 -0.002859953 -0.037945042 + 5 1 -3.725853576 3.158174064 1.900772559 -0.002568979 0.412866318 -0.006222302 -0.049508933 + 6 1 0.270774732 3.158174064 -2.095855749 -0.001105079 0.412866318 -0.002676602 -0.047133702 + 7 1 -3.725853576 3.158174064 -2.095855749 -0.002452654 0.412866318 -0.005940552 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7.149149489 -1.141786794 2.584433149 0.002880969 0.178345189 0.016153893 0.065181732 + 662 13 5.141333628 -0.048047481 3.498509697 0.002913103 0.178345189 0.016334070 0.082779295 + 663 13 5.141333628 -2.235526107 3.498509697 0.002700393 0.178345189 0.015141382 0.103097371 + 664 13 5.141333628 -3.149602655 2.584433149 0.002437550 0.178345189 0.013667594 0.093978135 + 665 13 5.141333628 -3.149602655 0.396954522 0.000176185 0.178345189 0.000987888 0.020426065 diff --git a/DB/xtb/methylenechloride.cosmo b/DB/xtb/methylenechloride.cosmo new file mode 100644 index 0000000..476412f --- /dev/null +++ b/DB/xtb/methylenechloride.cosmo @@ -0,0 +1,358 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=161.7467461856029 +$coord_rad +#atom x y z element radius [A] + 1 0.00000000000000 -2.81347629314172 -1.60380349772417 cl 2.38497 + 2 0.00000000000000 2.81347629314172 -1.60380349772417 cl 2.38497 + 3 0.00000000000000 0.00000000000000 0.31181592831395 c 2.23908 + 4 1.71481427425979 0.00000000000000 1.44789553356720 h 1.20991 + 5 -1.71481427425979 0.00000000000000 1.44789553356720 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +cl1 0.000000000 -1.488827676 -0.848696341 COSM 1 cl cl 0.000 +cl2 0.000000000 1.488827676 -0.848696341 COSM 1 cl cl 0.000 +c3 0.000000000 0.000000000 0.165005899 COSM 1 c c 0.000 +h4 0.907440719 0.000000000 0.766193391 COSM 1 h h 0.000 +h5 -0.907440719 0.000000000 0.766193391 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=-.4051916696726264E-13 + correction=.000000000000000 + total=-.4051916696726264E-13 +$cosmo_energy + Total energy [a.u.] = -12.2495240970 + Total energy + OC corr. [a.u.] = -12.2495240970 + Total energy corrected [a.u.] = -12.2495240970 + Dielectric energy [a.u.] = 0.0045150472 + Diel. energy + OC corr. 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100644 index 0000000..4a2c5cb --- /dev/null +++ b/DB/xtb/methylformamide.cosmo @@ -0,0 +1,538 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=182.5799160975267 +$coord_rad +#atom x y z element radius [A] + 1 3.63335773516962 1.20420464104025 0.00000000000000 o 1.83158 + 2 -0.07894856122221 -1.02571997586217 0.00000000000000 n 2.21581 + 3 -1.82332387732711 1.10570719031121 0.00000000000000 c 2.23908 + 4 2.44558086548694 -0.80533538206428 0.00000000000000 c 2.23908 + 5 -3.02682492485860 1.05685108308060 1.68286324923987 h 1.20991 + 6 -3.02682492485860 1.05685108308060 -1.68286324923987 h 1.20991 + 7 -0.73184859381618 2.85520283699921 0.00000000000000 h 1.20991 + 8 -0.80256143535298 -2.79094566433175 0.00000000000000 h 1.20991 + 9 3.41139371677913 -2.65681581225369 0.00000000000000 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +o1 1.922690291 0.637237712 0.000000000 COSM 1 o o 0.000 +n2 -0.041777783 -0.542787686 0.000000000 COSM 1 n n 0.000 +c3 -0.964861533 0.585115101 0.000000000 COSM 1 c c 0.000 +c4 1.294145782 -0.426165171 0.000000000 COSM 1 c c 0.000 +h5 -1.601726920 0.559261560 0.890532963 COSM 1 h h 0.000 +h6 -1.601726920 0.559261560 -0.890532963 COSM 1 h h 0.000 +h7 -0.387277634 1.510908414 0.000000000 COSM 1 h h 0.000 +h8 -0.424697261 -1.476904979 0.000000000 COSM 1 h h 0.000 +h9 1.805231980 -1.405926512 0.000000000 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=-.2384705930988384E-12 + correction=.000000000000000 + total=-.2384705930988384E-12 +$cosmo_energy + Total energy [a.u.] = -13.8262308063 + Total energy + OC corr. [a.u.] = -13.8262308063 + Total energy corrected [a.u.] = -13.8262308063 + Dielectric energy [a.u.] = 0.0134316523 + Diel. energy + OC corr. [a.u.] = 0.0134316523 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 7.094539379 1.204204641 0.000000000 -0.001756317 0.161385165 -0.010882764 -0.133702630 + 2 1 3.633357735 4.665386285 0.000000000 -0.001833908 0.161385165 -0.011363546 -0.130387566 + 3 1 3.633357735 1.204204641 3.461181644 -0.001879113 0.161385165 -0.011643652 -0.102088463 + 4 1 3.633357735 1.204204641 -3.461181644 -0.001879113 0.161385165 -0.011643652 -0.102088463 + 5 1 5.631671889 3.202518795 1.998314154 -0.004592889 0.412866318 -0.011124398 -0.138480921 + 6 1 1.635043581 3.202518795 1.998314154 -0.004795280 0.412866318 -0.011614606 -0.090709416 + 7 1 5.631671889 -0.794109513 1.998314154 -0.001935427 0.412866318 -0.004687782 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0.000599381 0.035494370 diff --git a/DB/xtb/nitrobenzene.cosmo b/DB/xtb/nitrobenzene.cosmo new file mode 100644 index 0000000..00ca60e --- /dev/null +++ b/DB/xtb/nitrobenzene.cosmo @@ -0,0 +1,760 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=294.3904202886254 +$coord_rad +#atom x y z element radius [A] + 1 2.04492381208773 0.00000000000000 5.47621062833933 o 1.83158 + 2 -2.04492381208773 0.00000000000000 5.47621062833933 o 1.83158 + 3 0.00000000000000 0.00000000000000 4.37838353797541 n 2.21581 + 4 0.00000000000000 0.00000000000000 1.60713310610195 c 2.23908 + 5 2.30628932745577 0.00000000000000 0.34280193202446 c 2.23908 + 6 -2.30628932745577 0.00000000000000 0.34280193202446 c 2.23908 + 7 2.28688462746316 0.00000000000000 -2.28117263081723 c 2.23908 + 8 -2.28688462746316 0.00000000000000 -2.28117263081723 c 2.23908 + 9 0.00000000000000 0.00000000000000 -3.59055965445815 c 2.23908 + 10 4.06412483359122 0.00000000000000 1.39186888151705 h 1.20991 + 11 -4.06412483359122 0.00000000000000 1.39186888151705 h 1.20991 + 12 4.06352106823758 0.00000000000000 -3.30602115378696 h 1.20991 + 13 -4.06352106823758 0.00000000000000 -3.30602115378696 h 1.20991 + 14 0.00000000000000 0.00000000000000 -5.64259378298861 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +o1 1.082127180 0.000000000 2.897886135 COSM 1 o o 0.000 +o2 -1.082127180 0.000000000 2.897886135 COSM 1 o o 0.000 +n3 0.000000000 0.000000000 2.316941004 COSM 1 n n 0.000 +c4 0.000000000 0.000000000 0.850458294 COSM 1 c c 0.000 +c5 1.220435867 0.000000000 0.181402987 COSM 1 c c 0.000 +c6 -1.220435867 0.000000000 0.181402987 COSM 1 c c 0.000 +c7 1.210167341 0.000000000 -1.207144682 COSM 1 c c 0.000 +c8 -1.210167341 0.000000000 -1.207144682 COSM 1 c c 0.000 +c9 0.000000000 0.000000000 -1.900042520 COSM 1 c c 0.000 +h10 2.150642444 0.000000000 0.736545361 COSM 1 h h 0.000 +h11 -2.150642444 0.000000000 0.736545361 COSM 1 h h 0.000 +h12 2.150322945 0.000000000 -1.749471216 COSM 1 h h 0.000 +h13 -2.150322945 0.000000000 -1.749471216 COSM 1 h h 0.000 +h14 0.000000000 0.000000000 -2.985932317 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=-.7596929053714507E-11 + correction=.000000000000000 + total=-.7596929053714507E-11 +$cosmo_energy + Total energy [a.u.] = -26.3549056246 + Total energy + OC corr. [a.u.] = -26.3549056246 + Total energy corrected [a.u.] = -26.3549056246 + Dielectric energy [a.u.] = 0.0130910612 + Diel. energy + OC corr. [a.u.] = 0.0130910612 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 5.506105456 0.000000000 5.476210628 -0.001430443 0.161385165 -0.008863535 -0.087491723 + 2 1 2.044923812 3.461181644 5.476210628 -0.001408361 0.161385165 -0.008726706 -0.073219258 + 3 1 2.044923812 -3.461181644 5.476210628 -0.001408361 0.161385165 -0.008726706 -0.073219258 + 4 1 2.044923812 0.000000000 8.937392272 -0.001304143 0.161385165 -0.008080936 -0.127496109 + 5 1 4.043237966 1.998314154 7.474524782 -0.003497504 0.412866318 -0.008471274 -0.109890851 + 6 1 0.046609658 1.998314154 7.474524782 -0.001535306 0.412866318 -0.003718652 -0.128213729 + 7 1 4.043237966 -1.998314154 7.474524782 -0.003497504 0.412866318 -0.008471274 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0.000000000 2.007815862 -6.736333096 0.000274443 0.178345189 0.001538831 0.086830173 + 695 14 0.000000000 -2.007815862 -6.736333096 0.000274443 0.178345189 0.001538831 0.086830173 diff --git a/DB/xtb/nitroethane.cosmo b/DB/xtb/nitroethane.cosmo new file mode 100644 index 0000000..25dd51d --- /dev/null +++ b/DB/xtb/nitroethane.cosmo @@ -0,0 +1,584 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=195.4869368539728 +$coord_rad +#atom x y z element radius [A] + 1 3.58880629371264 2.00758908878099 0.37661836925824 o 1.83158 + 2 3.53055462563365 -2.08215846048459 0.30855777432721 o 1.83158 + 3 2.57861952545330 -0.01571887623021 -0.11298864141312 n 2.21581 + 4 -0.05105954390906 0.03840971838862 -1.20790120921785 c 2.23908 + 5 -1.94594914099484 -0.01519663847860 0.95721573726972 c 2.23908 + 6 -0.18315917553670 1.77508544644715 -2.31176285964316 h 1.20991 + 7 -0.20850208449526 -1.62554830920121 -2.41602711148837 h 1.20991 + 8 -1.74383859842589 -1.74049690670934 2.07580223279536 h 1.20991 + 9 -1.71898766853527 1.63372172606350 2.18146820368303 h 1.20991 + 10 -3.84648423290254 0.02431321142366 0.14901750442896 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +o1 1.899114681 1.062370493 0.199297877 COSM 1 o o 0.000 +o2 1.868289223 -1.101830909 0.163281758 COSM 1 o o 0.000 +n3 1.364546815 -0.008318072 -0.059791020 COSM 1 n n 0.000 +c4 -0.027019550 0.020325550 -0.639193852 COSM 1 c c 0.000 +c5 -1.029752035 -0.008041716 0.506536801 COSM 1 c c 0.000 +h6 -0.096923671 0.939334853 -1.223332336 COSM 1 h h 0.000 +h7 -0.110334562 -0.860203200 -1.278506607 COSM 1 h h 0.000 +h8 -0.922799731 -0.921031384 1.098467338 COSM 1 h h 0.000 +h9 -0.909649184 0.864528387 1.154383367 COSM 1 h h 0.000 +h10 -2.035471987 0.012865999 0.078856675 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=.1163921064563367E-11 + correction=.000000000000000 + total=.1163921064563367E-11 +$cosmo_energy + Total energy [a.u.] = -17.8024382648 + Total energy + OC corr. [a.u.] = -17.8024382648 + Total energy corrected [a.u.] = -17.8024382648 + Dielectric energy [a.u.] = 0.0114000961 + Diel. energy + OC corr. 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0.178345189 0.005137056 0.091656675 + 526 10 -5.854300095 0.024313211 1.242756818 0.000693142 0.178345189 0.003886517 0.079616066 + 527 10 -5.854300095 0.024313211 -0.944721809 0.000936382 0.178345189 0.005250393 0.084650949 diff --git a/DB/xtb/nitromethane.cosmo b/DB/xtb/nitromethane.cosmo new file mode 100644 index 0000000..3fd7023 --- /dev/null +++ b/DB/xtb/nitromethane.cosmo @@ -0,0 +1,468 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=159.8208819717041 +$coord_rad +#atom x y z element radius [A] + 1 -2.67600998011496 -2.02069831182442 0.01314611408923 o 1.83158 + 2 -2.63079172699414 2.06781925085167 0.00253227736163 o 1.83158 + 3 -1.57310379029932 0.01136305948104 -0.02090722514646 n 2.21581 + 4 1.25393694803963 -0.01459992009877 -0.02598632122464 c 2.23908 + 5 1.90865421422038 1.63924865737192 -1.06136044812100 h 1.20991 + 6 1.88426698768447 -1.78535829406932 -0.86204675669482 h 1.20991 + 7 1.83304734746399 0.10222555828792 1.95462235973611 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +o1 -1.416083629 -1.069307596 0.006956625 COSM 1 o o 0.000 +o2 -1.392155158 1.094242925 0.001340024 COSM 1 o o 0.000 +n3 -0.832450753 0.006013073 -0.011063628 COSM 1 n n 0.000 +c4 0.663554918 -0.007725946 -0.013751370 COSM 1 c c 0.000 +h5 1.010016407 0.867453113 -0.561647814 COSM 1 h h 0.000 +h6 0.997111242 -0.944771010 -0.456175541 COSM 1 h h 0.000 +h7 0.970006973 0.054095441 1.034341705 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=-.3510699760414515E-12 + correction=.000000000000000 + total=-.3510699760414515E-12 +$cosmo_energy + Total energy [a.u.] = -14.6370596604 + Total energy + OC corr. [a.u.] = -14.6370596604 + Total energy corrected [a.u.] = -14.6370596604 + Dielectric energy [a.u.] = 0.0125836483 + Diel. energy + OC corr. [a.u.] = 0.0125836483 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 -6.137191624 -2.020698312 0.013146114 -0.001204688 0.161385165 -0.007464675 -0.101680964 + 2 1 -2.676009980 -5.481879956 0.013146114 -0.001356789 0.161385165 -0.008407150 -0.071440755 + 3 1 -2.676009980 -2.020698312 3.474327758 -0.001299931 0.161385165 -0.008054835 -0.040031559 + 4 1 -2.676009980 -2.020698312 -3.448035530 -0.001330228 0.161385165 -0.008242566 -0.039004373 + 5 1 -4.674324134 -0.022384158 2.011460268 -0.001679737 0.412866318 -0.004068478 -0.092839983 + 6 1 -0.677695826 -4.019012466 2.011460268 -0.002756947 0.412866318 -0.006677579 -0.018255426 + 7 1 -4.674324134 -4.019012466 2.011460268 -0.003274496 0.412866318 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b/DB/xtb/nonane.cosmo @@ -0,0 +1,1390 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=430.5881471242391 +$coord_rad +#atom x y z element radius [A] + 1 -0.00005299742622 0.65043707474187 -0.00682538382241 c 2.23908 + 2 -2.41166935336169 -0.93907922261196 0.00772071049418 c 2.23908 + 3 2.41181850574248 -0.93869673266597 0.00423387587849 c 2.23908 + 4 -4.82389527149852 0.64879955006315 -0.00058131782438 c 2.23908 + 5 4.82374204807671 0.64961511317773 -0.01019251645519 c 2.23908 + 6 -7.23676116312020 -0.93967858883117 0.01476805140873 c 2.23908 + 7 7.23704157189739 -0.93829533532145 0.00185631592060 c 2.23908 + 8 -9.63409626486217 0.67034483892253 0.00542389739548 c 2.23908 + 9 9.63395678725654 0.67227671945119 -0.01367285336006 c 2.23908 + 10 -0.00131087888927 1.88375061323987 -1.68029676160028 h 1.20991 + 11 0.00099865314321 1.91047966463424 1.64659045545915 h 1.20991 + 12 -2.41342018473445 -2.19776886001495 -1.64677456638087 h 1.20991 + 13 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h 1.20991 + 28 9.70419734042888 1.90755769104296 1.64816752541146 h 1.20991 + 29 9.70208771843993 1.87852817984376 -1.69680328515075 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +c1 -0.000028045 0.344196509 -0.003611838 COSM 1 c c 0.000 +c2 -1.276200580 -0.496939370 0.004085624 COSM 1 c c 0.000 +c3 1.276279508 -0.496736965 0.002240471 COSM 1 c c 0.000 +c4 -2.552695682 0.343329968 -0.000307620 COSM 1 c c 0.000 +c5 2.552614600 0.343761546 -0.005393648 COSM 1 c c 0.000 +c6 -3.829529444 -0.497256541 0.007814917 COSM 1 c c 0.000 +c7 3.829677830 -0.496524555 0.000982320 COSM 1 c c 0.000 +c8 -5.098144664 0.354731245 0.002870203 COSM 1 c c 0.000 +c9 5.098070856 0.355753552 -0.007235363 COSM 1 c c 0.000 +h10 -0.000693687 0.996837988 -0.889174836 COSM 1 h h 0.000 +h11 0.000528465 1.010982394 0.871338226 COSM 1 h h 0.000 +h12 -1.277127081 -1.163009303 -0.871435653 COSM 1 h h 0.000 +h13 -1.274813383 -1.150346128 0.889106321 COSM 1 h h 0.000 +h14 1.276788286 -1.149377206 0.887823560 COSM 1 h h 0.000 +h15 1.275545802 -1.163565697 -0.872698019 COSM 1 h h 0.000 +h16 -2.555329180 0.996800911 -0.885407998 COSM 1 h h 0.000 +h17 -2.552774086 1.009883717 0.874979238 COSM 1 h h 0.000 +h18 2.554222750 1.011068065 0.869327674 COSM 1 h h 0.000 +h19 2.553400071 0.996503665 -0.891038891 COSM 1 h h 0.000 +h20 -3.826348645 -1.149311525 0.892428466 COSM 1 h h 0.000 +h21 -3.828619637 -1.162892462 -0.866629700 COSM 1 h h 0.000 +h22 3.828371347 -1.147765115 0.886208446 COSM 1 h h 0.000 +h23 3.827167240 -1.163010666 -0.872815827 COSM 1 h h 0.000 +h24 -5.136159503 0.993741274 -0.887225181 COSM 1 h h 0.000 +h25 -6.000088097 -0.266632736 0.009060519 COSM 1 h h 0.000 +h26 -5.133628497 1.007702185 0.882883352 COSM 1 h h 0.000 +h27 6.000148703 -0.265435298 -0.002437825 COSM 1 h h 0.000 +h28 5.135240559 1.009436152 0.872172775 COSM 1 h h 0.000 +h29 5.134124195 0.994074395 -0.897909713 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=.3134847687425585E-11 + correction=.000000000000000 + total=.3134847687425585E-11 +$cosmo_energy + Total energy [a.u.] = -29.4924364688 + Total energy + OC corr. [a.u.] = -29.4924364688 + Total energy corrected [a.u.] = -29.4924364688 + Dielectric energy [a.u.] = 0.0001022018 + Diel. energy + OC corr. [a.u.] = 0.0001022018 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 -0.000052997 4.881684124 -0.006825384 -0.000004758 0.241185721 -0.000019727 -0.000875122 + 2 1 -0.000052997 0.650437075 4.224421666 -0.000149716 0.241185721 -0.000620749 -0.004373186 + 3 1 -0.000052997 0.650437075 -4.238072433 -0.000150885 0.241185721 -0.000625598 -0.004205264 + 4 1 2.442858626 3.093348698 2.436086239 -0.000304900 0.617017436 -0.000494152 -0.001779668 + 5 1 -2.442964620 3.093348698 2.436086239 -0.000304859 0.617017436 -0.000494085 -0.001782570 + 6 1 2.442858626 3.093348698 -2.449737007 -0.000302381 0.617017436 -0.000490069 -0.001776566 + 7 1 -2.442964620 3.093348698 -2.449737007 -0.000302443 0.617017436 -0.000490170 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mode 100644 index 0000000..5afaaae --- /dev/null +++ b/DB/xtb/nonanol.cosmo @@ -0,0 +1,1479 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=454.3963696991765 +$coord_rad +#atom x y z element radius [A] + 1 11.48457523041257 0.50798904826698 0.10555160836236 o 1.83158 + 2 -0.41974482890104 -0.69683912027394 -0.10950569163011 c 2.23908 + 3 2.01738228672231 0.85233696741308 -0.11649201476285 c 2.23908 + 4 -2.80518307667389 0.93096852101535 -0.12817613626537 c 2.23908 + 5 4.39485956489787 -0.78688636035539 -0.07672951990051 c 2.23908 + 6 -5.23904223065436 -0.62220858658658 -0.07110374671547 c 2.23908 + 7 6.83395578492564 0.76127195268631 -0.01913321423928 c 2.23908 + 8 -7.63005596599035 0.99866895260890 -0.07768813135109 c 2.23908 + 9 9.16956975004022 -0.91415680011905 0.04011363877019 c 2.23908 + 10 -10.04723486388353 -0.57931005290856 0.00096213214552 c 2.23908 + 11 -0.44291467390920 -1.92524125407515 1.56735255224839 h 1.20991 + 12 -0.43653767558944 -1.96071233077748 -1.75976541562428 h 1.20991 + 13 2.03067021477597 2.11668908642359 1.53305715473613 h 1.20991 + 14 2.05297786844102 2.07751830956899 -1.79482772641099 h 1.20991 + 15 -2.77223093713571 2.21304261580337 1.50786854171248 h 1.20991 + 16 -2.79966544940582 2.14057798416586 -1.81874848800707 h 1.20991 + 17 4.33442960963428 -2.03553291948156 1.58335225796371 h 1.20991 + 18 4.40258281998677 -2.02685140114782 -1.74450679975114 h 1.20991 + 19 -5.23995043577627 -1.83362328069686 1.61860480147610 h 1.20991 + 20 -5.27667625253490 -1.90438340974045 -1.70724944204890 h 1.20991 + 21 6.92865125878827 2.00196773510897 -1.68101531665118 h 1.20991 + 22 6.83632143744575 1.98830081530681 1.65882932548042 h 1.20991 + 23 -7.58440259549030 2.28595650871957 1.55133375273628 h 1.20991 + 24 -7.63511826414515 2.20008845723565 -1.77158804263682 h 1.20991 + 25 9.07684189674936 -2.21001618015116 1.66605125983348 h 1.20991 + 26 9.27017649933376 -2.06696133954920 -1.67804191242484 h 1.20991 + 27 -11.73658771631073 0.61647924203490 -0.00602381256304 h 1.20991 + 28 -10.15720825899341 -1.84419086283019 -1.63629496277312 h 1.20991 + 29 -10.10682332873088 -1.75318488305580 1.70719132266667 h 1.20991 + 30 11.49638233197115 1.46824258539087 1.65662202562437 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +o1 6.077376053 0.268816253 0.055855511 COSM 1 o o 0.000 +c2 -0.222119418 -0.368751416 -0.057947922 COSM 1 c c 0.000 +c3 1.067552831 0.451037341 -0.061644925 COSM 1 c c 0.000 +c4 -1.484439094 0.492647371 -0.067827897 COSM 1 c c 0.000 +c5 2.325659743 -0.416402368 -0.040603517 COSM 1 c c 0.000 +c6 -2.772382013 -0.329258635 -0.037626486 COSM 1 c c 0.000 +c7 3.616373997 0.402847806 -0.010124862 COSM 1 c c 0.000 +c8 -4.037652110 0.528472900 -0.041110792 COSM 1 c c 0.000 +c9 4.852327796 -0.483750991 0.021227225 COSM 1 c c 0.000 +c10 -5.316768216 -0.306557706 0.000509138 COSM 1 c c 0.000 +h11 -0.234380374 -1.018793892 0.829407329 COSM 1 h h 0.000 +h12 -0.231005811 -1.037564379 -0.931227841 COSM 1 h h 0.000 +h13 1.074584500 1.120103731 0.811258985 COSM 1 h h 0.000 +h14 1.086389203 1.099375447 -0.949782018 COSM 1 h h 0.000 +h15 -1.467001571 1.171091828 0.797929743 COSM 1 h h 0.000 +h16 -1.481519291 1.132745192 -0.962440342 COSM 1 h h 0.000 +h17 2.293681584 -1.077157733 0.837874009 COSM 1 h h 0.000 +h18 2.329746714 -1.072563671 -0.923153328 COSM 1 h h 0.000 +h19 -2.772862614 -0.970311744 0.856528854 COSM 1 h h 0.000 +h20 -2.792297081 -1.007756395 -0.903437582 COSM 1 h h 0.000 +h21 3.666484689 1.059395801 -0.889555079 COSM 1 h h 0.000 +h22 3.617625847 1.052163577 0.877814757 COSM 1 h h 0.000 +h23 -4.013493384 1.209676202 0.820930545 COSM 1 h h 0.000 +h24 -4.040330963 1.164236782 -0.937484106 COSM 1 h h 0.000 +h25 4.803258324 -1.169490307 0.881636441 COSM 1 h h 0.000 +h26 4.905566600 -1.093788938 -0.887981621 COSM 1 h h 0.000 +h27 -6.210735329 0.326226796 -0.003187665 COSM 1 h h 0.000 +h28 -5.374963636 -0.975903868 -0.865890085 COSM 1 h h 0.000 +h29 -5.348301076 -0.927745573 0.903406826 COSM 1 h h 0.000 +h30 6.083624102 0.776960588 0.876646704 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=.1146397939685156E-10 + correction=.000000000000000 + total=.1146397939685156E-10 +$cosmo_energy + Total energy [a.u.] = -33.5543460404 + Total energy + OC corr. [a.u.] = -33.5543460404 + Total energy corrected [a.u.] = -33.5543460404 + Dielectric energy [a.u.] = 0.0045077633 + Diel. energy + OC corr. [a.u.] = 0.0045077633 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 14.945756875 0.507989048 0.105551608 -0.001266698 0.161385165 -0.007848915 -0.065474865 + 2 1 11.484575230 3.969170692 0.105551608 -0.000514286 0.161385165 -0.003186697 -0.010473086 + 3 1 11.484575230 0.507989048 3.566733252 -0.000856560 0.161385165 -0.005307549 0.074951674 + 4 1 11.484575230 0.507989048 -3.355630036 -0.001686844 0.161385165 -0.010452285 -0.082614911 + 5 1 13.482889384 2.506303202 2.103865762 -0.002065165 0.412866318 -0.005002018 0.042701701 + 6 1 9.486261076 2.506303202 2.103865762 -0.001259696 0.412866318 -0.003051099 0.063934331 + 7 1 13.482889384 -1.490325106 2.103865762 -0.002564274 0.412866318 -0.006210906 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+$cosmo_data + fepsi=.5000000000000000 + area=390.6123804183077 +$coord_rad +#atom x y z element radius [A] + 1 -1.17883767205915 -0.83446182407384 -0.00149232932786 c 2.23908 + 2 1.17881197768625 0.83417446009385 0.00159449859316 c 2.23908 + 3 -3.64192386526988 0.67328517457457 -0.00111188325659 c 2.23908 + 4 3.64197472217362 -0.67340211339149 -0.00063890440121 c 2.23908 + 5 -6.00143045999520 -0.99354166836001 -0.00214078600526 c 2.23908 + 6 6.00133790657182 0.99358983557281 0.00508687312710 c 2.23908 + 7 -8.45010476380464 0.53721305615127 -0.00308271462698 c 2.23908 + 8 8.45013599555041 -0.53698870381749 0.00209331014701 c 2.23908 + 9 -1.13817055125977 -2.08220816046899 1.66074173842447 h 1.20991 + 10 -1.13645755688153 -2.07861413657635 -1.66637488015576 h 1.20991 + 11 1.13704527517422 2.07729991102755 1.66726671471817 h 1.20991 + 12 1.13745166689421 2.08297149318213 -1.65984025890370 h 1.20991 + 13 -3.68523865502562 1.92054058149418 -1.66394734803151 h 1.20991 + 14 -3.68569915613250 1.91902168058583 1.66286335728751 h 1.20991 + 15 3.68665011515706 -1.91568882091667 -1.66716656809325 h 1.20991 + 16 3.68455592073377 -1.92411496829032 1.65963433004838 h 1.20991 + 17 -5.95745262474292 -2.23790395385731 1.65993811505892 h 1.20991 + 18 -5.95609539386027 -2.23772733889038 -1.66433769885121 h 1.20991 + 19 5.95578709433414 2.23332601069520 1.67058408893282 h 1.20991 + 20 5.95740167423470 2.24240308723193 -1.65366998047936 h 1.20991 + 21 -8.55984385014325 1.75561158003929 1.66908793443509 h 1.20991 + 22 -8.55920759165114 1.75455122964182 -1.67606125800052 h 1.20991 + 23 -10.11517929438946 -0.69222011097917 -0.00297409644492 h 1.20991 + 24 10.11511354144271 0.69257244844498 0.00667518211351 h 1.20991 + 25 8.56067787733827 -1.75000667471153 -1.67392334233693 h 1.20991 + 26 8.55869766792422 -1.75968207440177 1.67119590602882 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +c1 -0.623814089 -0.441578222 -0.000789707 COSM 1 c c 0.000 +c2 0.623800492 0.441426155 0.000843772 COSM 1 c c 0.000 +c3 -1.927223292 0.356287204 -0.000588383 COSM 1 c c 0.000 +c4 1.927250204 -0.356349085 -0.000338094 COSM 1 c c 0.000 +c5 -3.175820527 -0.525759658 -0.001132855 COSM 1 c c 0.000 +c6 3.175771550 0.525785147 0.002691858 COSM 1 c c 0.000 +c7 -4.471603286 0.284280933 -0.001631302 COSM 1 c c 0.000 +c8 4.471619813 -0.284162211 0.001107732 COSM 1 c c 0.000 +h9 -0.602293974 -1.101857209 0.878826763 COSM 1 h h 0.000 +h10 -0.601387496 -1.099955333 -0.881807693 COSM 1 h h 0.000 +h11 0.601698503 1.099259875 0.882279632 COSM 1 h h 0.000 +h12 0.601913556 1.102261147 -0.878349720 COSM 1 h h 0.000 +h13 -1.950144494 1.016306403 -0.880523098 COSM 1 h h 0.000 +h14 -1.950388181 1.015502635 0.879949475 COSM 1 h h 0.000 +h15 1.950891407 -1.013738961 -0.882226636 COSM 1 h h 0.000 +h16 1.949783206 -1.018197887 0.878240747 COSM 1 h h 0.000 +h17 -3.152548457 -1.184247882 0.878401503 COSM 1 h h 0.000 +h18 -3.151830241 -1.184154422 -0.880729663 COSM 1 h h 0.000 +h19 3.151667096 1.181825339 0.884035111 COSM 1 h h 0.000 +h20 3.152521495 1.186628722 -0.875084549 COSM 1 h h 0.000 +h21 -4.529674715 0.929029726 0.883243380 COSM 1 h h 0.000 +h22 -4.529338021 0.928468612 -0.886933504 COSM 1 h h 0.000 +h23 -5.352722863 -0.366307142 -0.001573824 COSM 1 h h 0.000 +h24 5.352688068 0.366493591 0.003532355 COSM 1 h h 0.000 +h25 4.530116063 -0.926063737 -0.885802168 COSM 1 h h 0.000 +h26 4.529068181 -0.931183739 0.884358870 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=.1140501961535006E-10 + correction=.000000000000000 + total=.1140501961535006E-10 +$cosmo_energy + Total energy [a.u.] = -26.3277859823 + Total energy + OC corr. [a.u.] = -26.3277859823 + Total energy corrected [a.u.] = -26.3277859823 + Dielectric energy [a.u.] = 0.0000935429 + Diel. energy + OC corr. [a.u.] = 0.0000935429 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 -1.178837672 -5.065708874 -0.001492329 -0.000012342 0.241185721 -0.000051174 -0.001042948 + 2 1 -1.178837672 -0.834461824 4.229754720 -0.000154904 0.241185721 -0.000642260 -0.004428073 + 3 1 -1.178837672 -0.834461824 -4.232739379 -0.000155054 0.241185721 -0.000642882 -0.004405304 + 4 1 1.264073951 -3.277373447 2.441419294 -0.000325585 0.617017436 -0.000527675 -0.001942665 + 5 1 -3.621749295 -3.277373447 2.441419294 -0.000303267 0.617017436 -0.000491504 -0.001681755 + 6 1 1.264073951 -3.277373447 -2.444403952 -0.000325474 0.617017436 -0.000527495 -0.001940848 + 7 1 -3.621749295 -3.277373447 -2.444403952 -0.000302945 0.617017436 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2.23908 + 5 -4.03196690757751 -0.70295369493801 0.08666176717052 c 2.23908 + 6 5.60835874122509 -0.76446318948323 0.09234806132577 c 2.23908 + 7 -6.43098809270221 0.90335820681083 -0.01017311461780 c 2.23908 + 8 7.98456827808847 0.85255431154159 0.02594662050044 c 2.23908 + 9 -8.84118485028452 -0.68692253270493 0.00512568455640 c 2.23908 + 10 0.77849306046319 -1.92977057748409 1.83035486332413 h 1.20991 + 11 0.79101794282650 -2.03562530794465 -1.49606397808334 h 1.20991 + 12 -1.61344832767091 2.16260509392055 1.68953899419638 h 1.20991 + 13 -1.58501140384800 2.06430544321484 -1.63629963301127 h 1.20991 + 14 3.22339671680869 2.11929295323659 1.72228845866783 h 1.20991 + 15 3.19792471402014 2.05461288726468 -1.60553985255943 h 1.20991 + 16 -4.06913958605951 -1.88804046174551 1.79441714113137 h 1.20991 + 17 -4.01916834033547 -2.00992925789933 -1.53011697905981 h 1.20991 + 18 5.60222955164584 -2.02990090462586 -1.55678639431122 h 1.20991 + 19 5.65192848096542 -1.96801693098067 1.78340660148008 h 1.20991 + 20 -6.44434828833209 2.20710086043960 1.60623885177361 h 1.20991 + 21 -6.38807002055087 2.08793182810736 -1.71543096687729 h 1.20991 + 22 7.94538860794253 2.11067373632297 -1.63149053059353 h 1.20991 + 23 8.09008098315069 2.04371944759431 1.71743760452824 h 1.20991 + 24 -8.95113729140523 -1.84533532604097 1.71932065241520 h 1.20991 + 25 -8.89091692886294 -1.96714875606079 -1.62311410933371 h 1.20991 + 26 -10.53517630448176 0.50002648972133 -0.06882494847631 h 1.20991 + 27 10.27400220287328 -1.62423242425129 -1.49985171926399 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +o1 5.432005478 -0.331222466 0.014296863 COSM 1 o o 0.000 +c2 0.418213609 -0.390656677 0.067540557 COSM 1 c c 0.000 +c3 -0.851470853 0.459178605 0.033560342 COSM 1 c c 0.000 +c4 1.697020042 0.445879536 0.043676586 COSM 1 c c 0.000 +c5 -2.133625201 -0.371987110 0.045859436 COSM 1 c c 0.000 +c6 2.967815912 -0.404536536 0.048868494 COSM 1 c c 0.000 +c7 -3.403132658 0.478036621 -0.005383381 COSM 1 c c 0.000 +c8 4.225251964 0.451152355 0.013730362 COSM 1 c c 0.000 +c9 -4.678553974 -0.363503784 0.002712396 COSM 1 c c 0.000 +h10 0.411960825 -1.021190707 0.968582171 COSM 1 h h 0.000 +h11 0.418588708 -1.077206623 -0.791683037 COSM 1 h h 0.000 +h12 -0.853800165 1.144401438 0.894065616 COSM 1 h h 0.000 +h13 -0.838751992 1.092383498 -0.865892556 COSM 1 h h 0.000 +h14 1.705748242 1.121481638 0.911395887 COSM 1 h h 0.000 +h15 1.692269038 1.087254418 -0.849615180 COSM 1 h h 0.000 +h16 -2.153296137 -0.999108078 0.949564746 COSM 1 h h 0.000 +h17 -2.126852490 -1.063608857 -0.809703110 COSM 1 h h 0.000 +h18 2.964572484 -1.074177399 -0.823815959 COSM 1 h h 0.000 +h19 2.990872027 -1.041429807 0.943738219 COSM 1 h h 0.000 +h20 -3.410202570 1.167947586 0.849985074 COSM 1 h h 0.000 +h21 -3.380421390 1.104886044 -0.907767059 COSM 1 h h 0.000 +h22 4.204518973 1.116920545 -0.863347689 COSM 1 h h 0.000 +h23 4.281086888 1.081489857 0.908828926 COSM 1 h h 0.000 +h24 -4.736738306 -0.976509492 0.909825392 COSM 1 h h 0.000 +h25 -4.704871059 -1.040970389 -0.858915077 COSM 1 h h 0.000 +h26 -5.574975730 0.264602648 -0.036420598 COSM 1 h h 0.000 +h27 5.436768335 -0.859506864 -0.793687423 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=.5098695771144079E-11 + correction=.000000000000000 + total=.5098695771144079E-11 +$cosmo_energy + Total energy [a.u.] = -30.3896621352 + Total energy + OC corr. [a.u.] = -30.3896621352 + Total energy corrected [a.u.] = -30.3896621352 + Dielectric energy [a.u.] = 0.0044948923 + Diel. energy + OC corr. [a.u.] = 0.0044948923 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 13.726183353 -0.625919689 0.027017154 -0.001264023 0.161385165 -0.007832337 -0.065450355 + 2 1 10.265001709 -4.087101333 0.027017154 -0.000508741 0.161385165 -0.003152343 -0.007734240 + 3 1 10.265001709 -0.625919689 3.488198798 -0.001674072 0.161385165 -0.010373149 -0.083138525 + 4 1 10.265001709 -0.625919689 -3.434164490 -0.000928775 0.161385165 -0.005755018 0.070635813 + 5 1 12.263315863 1.372394465 2.025331308 -0.004122824 0.412866318 -0.009985857 -0.086703446 + 6 1 12.263315863 -2.624233843 2.025331308 -0.003511120 0.412866318 -0.008504255 -0.074248239 + 7 1 8.266687555 -2.624233843 2.025331308 -0.001315258 0.412866318 -0.003185674 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a/DB/xtb/odichlorobenzene.cosmo b/DB/xtb/odichlorobenzene.cosmo new file mode 100644 index 0000000..d62795f --- /dev/null +++ b/DB/xtb/odichlorobenzene.cosmo @@ -0,0 +1,667 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=297.1302471868428 +$coord_rad +#atom x y z element radius [A] + 1 3.02332700270550 0.00000000000000 4.92564774982616 cl 2.38497 + 2 -3.02332700270550 0.00000000000000 4.92564774982616 cl 2.38497 + 3 1.31970675285476 0.00000000000000 2.09397596037115 c 2.23908 + 4 -1.31970675285476 0.00000000000000 2.09397596037115 c 2.23908 + 5 2.63578381149540 0.00000000000000 -0.18296916622326 c 2.23908 + 6 -2.63578381149540 0.00000000000000 -0.18296916622326 c 2.23908 + 7 1.31535029698707 0.00000000000000 -2.45392005825277 c 2.23908 + 8 -1.31535029698707 0.00000000000000 -2.45392005825277 c 2.23908 + 9 4.68608783829225 0.00000000000000 -0.16213589712564 h 1.20991 + 10 -4.68608783829225 0.00000000000000 -0.16213589712564 h 1.20991 + 11 2.35501241066192 0.00000000000000 -4.22197992350290 h 1.20991 + 12 -2.35501241066192 0.00000000000000 -4.22197992350290 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +cl1 1.599875899 0.000000000 2.606540780 COSM 1 cl cl 0.000 +cl2 -1.599875899 0.000000000 2.606540780 COSM 1 cl cl 0.000 +c3 0.698358803 0.000000000 1.108084461 COSM 1 c c 0.000 +c4 -0.698358803 0.000000000 1.108084461 COSM 1 c c 0.000 +c5 1.394796855 0.000000000 -0.096823122 COSM 1 c c 0.000 +c6 -1.394796855 0.000000000 -0.096823122 COSM 1 c c 0.000 +c7 0.696053466 0.000000000 -1.298558693 COSM 1 c c 0.000 +c8 -0.696053466 0.000000000 -1.298558693 COSM 1 c c 0.000 +h9 2.479771122 0.000000000 -0.085798630 COSM 1 h h 0.000 +h10 -2.479771122 0.000000000 -0.085798630 COSM 1 h h 0.000 +h11 1.246219015 0.000000000 -2.234175768 COSM 1 h h 0.000 +h12 -1.246219015 0.000000000 -2.234175768 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=.8331246472868467E-11 + correction=.000000000000000 + total=.8331246472868467E-11 +$cosmo_energy + Total energy [a.u.] = -23.9862129813 + Total energy + OC corr. [a.u.] = -23.9862129813 + Total energy corrected [a.u.] = -23.9862129813 + Dielectric energy [a.u.] = 0.0056079401 + Diel. energy + OC corr. [a.u.] = 0.0056079401 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 7.530274332 0.000000000 4.925647750 -0.000678904 0.273640133 -0.002481011 -0.032269825 + 2 1 3.023327003 4.506947329 4.925647750 -0.000617982 0.273640133 -0.002258374 -0.036114758 + 3 1 3.023327003 -4.506947329 4.925647750 -0.000617982 0.273640133 -0.002258374 -0.036114758 + 4 1 3.023327003 0.000000000 9.432595079 -0.000714540 0.273640133 -0.002611241 -0.057199019 + 5 1 5.625414256 2.602087254 7.527735003 -0.001775619 0.700044481 -0.002536438 -0.046059888 + 6 1 0.421239749 2.602087254 7.527735003 -0.002148473 0.700044481 -0.003069051 -0.064878277 + 7 1 5.625414256 -2.602087254 7.527735003 -0.001775619 0.700044481 -0.002536438 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fepsi=.5000000000000000 + area=319.1946507243724 +$coord_rad +#atom x y z element radius [A] + 1 4.84398659079928 3.50967087743977 0.00000000000000 o 1.83158 + 2 5.31420881810059 -0.54339556657604 0.00000000000000 o 1.83158 + 3 3.97438558909778 1.35158808169578 0.00000000000000 n 2.21581 + 4 0.08359816778114 -1.36302184937092 0.00000000000000 c 2.23908 + 5 1.21918119042531 1.04640871212948 0.00000000000000 c 2.23908 + 6 -2.56290784249319 -1.38257028967267 0.00000000000000 c 2.23908 + 7 -0.19023395071295 3.27901729064588 0.00000000000000 c 2.23908 + 8 1.43531935008171 -3.85805533351703 0.00000000000000 c 2.23908 + 9 -3.99044384408566 0.81952946671637 0.00000000000000 c 2.23908 + 10 -2.80195722551435 3.16890693728218 0.00000000000000 c 2.23908 + 11 -3.51789907309580 -3.19934256565594 0.00000000000000 h 1.20991 + 12 0.78067611501909 5.08003857940919 0.00000000000000 h 1.20991 + 13 2.65329690695212 -4.06344881320055 -1.65708380821735 h 1.20991 + 14 2.65329690695212 -4.06344881320055 1.65708380821735 h 1.20991 + 15 0.04392439743251 -5.38304031635891 0.00000000000000 h 1.20991 + 16 -6.03925246866439 0.69981232914561 0.00000000000000 h 1.20991 + 17 -3.89917962807530 4.90135127308838 0.00000000000000 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +o1 2.563327552 1.857238018 0.000000000 COSM 1 o o 0.000 +o2 2.812158461 -0.287552577 0.000000000 COSM 1 o o 0.000 +n3 2.103154476 0.715229678 0.000000000 COSM 1 n n 0.000 +c4 0.044238249 -0.721280168 0.000000000 COSM 1 c c 0.000 +c5 0.645162962 0.553735695 0.000000000 COSM 1 c c 0.000 +c6 -1.356232550 -0.731624758 0.000000000 COSM 1 c c 0.000 +c7 -0.100667481 1.735181385 0.000000000 COSM 1 c c 0.000 +c8 0.759538361 -2.041595150 0.000000000 COSM 1 c c 0.000 +c9 -2.111652140 0.433676358 0.000000000 COSM 1 c c 0.000 +c10 -1.482732047 1.676913490 0.000000000 COSM 1 c c 0.000 +h11 -1.861592192 -1.693019333 0.000000000 COSM 1 h h 0.000 +h12 0.413116047 2.688240896 0.000000000 COSM 1 h h 0.000 +h13 1.404064387 -2.150284709 -0.876891069 COSM 1 h h 0.000 +h14 1.404064387 -2.150284709 0.876891069 COSM 1 h h 0.000 +h15 0.023243792 -2.848582525 0.000000000 COSM 1 h h 0.000 +h16 -3.195835074 0.370324771 0.000000000 COSM 1 h h 0.000 +h17 -2.063357192 2.593683637 0.000000000 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=-.1356484510221106E-10 + correction=.000000000000000 + total=-.1356484510221106E-10 +$cosmo_energy + Total energy [a.u.] = -29.5239223174 + Total energy + OC corr. [a.u.] = -29.5239223174 + Total energy corrected [a.u.] = -29.5239223174 + Dielectric energy [a.u.] = 0.0132334111 + Diel. energy + OC corr. 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[a.u.] = -48.4805146127 + Total energy corrected [a.u.] = -48.4805146127 + Dielectric energy [a.u.] = 0.0001540137 + Diel. energy + OC corr. 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0.000003683 0.178345189 0.000020651 -0.001161922 + 2050 47 18.572706313 1.557830684 -2.009758025 0.000003395 0.178345189 0.000019036 -0.001172213 + 2051 47 18.572706313 2.471907233 1.091797150 0.000135504 0.178345189 0.000759783 0.000559978 + 2052 47 18.572706313 2.471907233 -1.095681476 0.000134645 0.178345189 0.000754968 0.000554945 diff --git a/DB/xtb/pentane.cosmo b/DB/xtb/pentane.cosmo new file mode 100644 index 0000000..c3e88a6 --- /dev/null +++ b/DB/xtb/pentane.cosmo @@ -0,0 +1,866 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=265.0145044080808 +$coord_rad +#atom x y z element radius [A] + 1 0.54823440365067 0.00681121759887 0.00000000000000 c 2.23908 + 2 -1.04011403070032 0.01056955269868 2.41323696377537 c 2.23908 + 3 -1.04011403070032 0.01056955269868 -2.41323696377537 c 2.23908 + 4 0.56852584088376 -0.00975583085994 4.81106044732268 c 2.23908 + 5 0.56852584088376 -0.00975583085994 -4.81106044732268 c 2.23908 + 6 1.79049284296535 -1.66056519229021 0.00000000000000 h 1.20991 + 7 1.80134981997676 1.66610161596044 0.00000000000000 h 1.20991 + 8 -2.29664489251119 -1.64294105683423 2.40049616865777 h 1.20991 + 9 -2.27396338059387 1.68113447106201 2.41282955295155 h 1.20991 + 10 -2.29664489251119 -1.64294105683423 -2.40049616865777 h 1.20991 + 11 -2.27396338059387 1.68113447106201 -2.41282955295155 h 1.20991 + 12 1.80650217909129 1.65007315977833 4.88403393369099 h 1.20991 + 13 1.77227488075287 -1.69475129929763 4.87820117150565 h 1.20991 + 14 -0.60652464393336 -0.00050281718176 6.51486309991717 h 1.20991 + 15 1.80650217909129 1.65007315977833 -4.88403393369099 h 1.20991 + 16 -0.60652464393336 -0.00050281718176 -6.51486309991717 h 1.20991 + 17 1.77227488075287 -1.69475129929763 -4.87820117150565 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +c1 0.290113180 0.003604341 0.000000000 COSM 1 c c 0.000 +c2 -0.550404693 0.005593167 1.277030124 COSM 1 c c 0.000 +c3 -0.550404693 0.005593167 -1.277030124 COSM 1 c c 0.000 +c4 0.300850947 -0.005162564 2.545903785 COSM 1 c c 0.000 +c5 0.300850947 -0.005162564 -2.545903785 COSM 1 c c 0.000 +h6 0.947488097 -0.878733339 0.000000000 COSM 1 h h 0.000 +h7 0.953233362 0.881663088 0.000000000 COSM 1 h h 0.000 +h8 -1.215332251 -0.869407047 1.270287985 COSM 1 h h 0.000 +h9 -1.203329711 0.889618133 1.276814532 COSM 1 h h 0.000 +h10 -1.215332251 -0.869407047 -1.270287985 COSM 1 h h 0.000 +h11 -1.203329711 0.889618133 -1.276814532 COSM 1 h h 0.000 +h12 0.955959873 0.873181193 2.584519695 COSM 1 h h 0.000 +h13 0.937847565 -0.896823849 2.581433130 COSM 1 h h 0.000 +h14 -0.320959049 -0.000266079 3.447517404 COSM 1 h h 0.000 +h15 0.955959873 0.873181193 -2.584519695 COSM 1 h h 0.000 +h16 -0.320959049 -0.000266079 -3.447517404 COSM 1 h h 0.000 +h17 0.937847565 -0.896823849 -2.581433130 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=.2573120330088413E-10 + correction=.000000000000000 + total=.2573120330088413E-10 +$cosmo_energy + Total energy [a.u.] = -16.8337609818 + Total energy + OC corr. [a.u.] = -16.8337609818 + Total energy corrected [a.u.] = -16.8337609818 + Dielectric energy [a.u.] = 0.0000660798 + Diel. energy + OC corr. [a.u.] = 0.0000660798 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 4.779481453 0.006811218 0.000000000 -0.000018990 0.241185721 -0.000078735 -0.001610871 + 2 1 0.548234404 4.238058267 0.000000000 -0.000157194 0.241185721 -0.000651756 -0.004337644 + 3 1 0.548234404 -4.224435832 0.000000000 -0.000157912 0.241185721 -0.000654732 -0.004222095 + 4 1 2.991146027 2.449722841 2.442911623 -0.000358764 0.617017436 -0.000581449 -0.002814143 + 5 1 2.991146027 -2.436100405 2.442911623 -0.000358424 0.617017436 -0.000580898 -0.002791869 + 6 1 2.991146027 2.449722841 -2.442911623 -0.000358764 0.617017436 -0.000581449 -0.002814143 + 7 1 2.991146027 -2.436100405 -2.442911623 -0.000358424 0.617017436 -0.000580898 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+ 793 17 1.772274881 -2.788490613 -6.886017033 0.000068693 0.178345189 0.000385168 0.002308042 + 794 17 1.772274881 -3.702567161 -3.784461858 0.000271374 0.178345189 0.001521622 -0.000062691 + 795 17 1.772274881 -3.702567161 -5.971940485 0.000301649 0.178345189 0.001691380 0.003129351 diff --git a/DB/xtb/pentanol.cosmo b/DB/xtb/pentanol.cosmo new file mode 100644 index 0000000..a84a5fa --- /dev/null +++ b/DB/xtb/pentanol.cosmo @@ -0,0 +1,948 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=288.3708578788539 +$coord_rad +#atom x y z element radius [A] + 1 6.67668455207950 0.43572061145594 0.08156118536202 o 1.83158 + 2 -0.45180906840327 -0.64352655463462 0.08710888625965 c 2.23908 + 3 2.03437513905286 0.82861818052636 0.09138359189327 c 2.23908 + 4 -2.77881005457118 1.06825866482389 0.09627869085274 c 2.23908 + 5 4.31915879268194 -0.91656211623175 0.08245969641585 c 2.23908 + 6 -5.25115192619231 -0.42259974548633 0.06014613138207 c 2.23908 + 7 -0.51726143649582 -1.89567807590170 1.74481960265543 h 1.20991 + 8 -0.52015520963750 -1.87805143824951 -1.58339592408761 h 1.20991 + 9 2.12759253759526 2.06044705145261 1.75992483569259 h 1.20991 + 10 2.11408998760340 2.06039329397635 -1.58112087333350 h 1.20991 + 11 -2.72183869859487 2.28840645652837 1.77507692081591 h 1.20991 + 12 -2.70083746966319 2.33140037156445 -1.54971818974117 h 1.20991 + 13 4.22891950126859 -2.20294132382416 -1.55097095029106 h 1.20991 + 14 4.34234369138708 -2.07803623663823 1.79757597867166 h 1.20991 + 15 -5.36984455847184 -1.61360482640291 -1.63090281216084 h 1.20991 + 16 -5.39103688564088 -1.66206752364571 1.71431286077922 h 1.20991 + 17 -6.89451932377587 0.83526045113582 0.06779297267638 h 1.20991 + 18 6.75410042977818 1.40456275955108 -1.46233260384266 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +o1 3.533149637 0.230573439 0.043160325 COSM 1 o o 0.000 +c2 -0.239087085 -0.340539619 0.046096042 COSM 1 c c 0.000 +c3 1.076545062 0.438485898 0.048358119 COSM 1 c c 0.000 +c4 -1.470483091 0.565298193 0.050948494 COSM 1 c c 0.000 +c5 2.285600615 -0.485023829 0.043635796 COSM 1 c c 0.000 +c6 -2.778790188 -0.223630175 0.031827965 COSM 1 c c 0.000 +h7 -0.273722990 -1.003149730 0.923318857 COSM 1 h h 0.000 +h8 -0.275254309 -0.993822114 -0.837897117 COSM 1 h h 0.000 +h9 1.125873589 1.090341725 0.931312202 COSM 1 h h 0.000 +h10 1.118728347 1.090313278 -0.836693211 COSM 1 h h 0.000 +h11 -1.440335145 1.210972658 0.939330341 COSM 1 h h 0.000 +h12 -1.429221772 1.233724061 -0.820075625 COSM 1 h h 0.000 +h13 2.237848034 -1.165746454 -0.820738558 COSM 1 h h 0.000 +h14 2.297869537 -1.099649522 0.951236331 COSM 1 h h 0.000 +h15 -2.841599630 -0.853882981 -0.863036681 COSM 1 h h 0.000 +h16 -2.852814128 -0.879528338 0.907175382 COSM 1 h h 0.000 +h17 -3.648422845 0.442000837 0.035874500 COSM 1 h h 0.000 +h18 3.574116359 0.743262673 -0.773833161 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=.1069111812967982E-11 + correction=.000000000000000 + total=.1069111812967982E-11 +$cosmo_energy + Total energy [a.u.] = -20.8957034343 + Total energy + OC corr. [a.u.] = -20.8957034343 + Total energy corrected [a.u.] = -20.8957034343 + Dielectric energy [a.u.] = 0.0044814334 + Diel. energy + OC corr. [a.u.] = 0.0044814334 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 10.137866196 0.435720611 0.081561185 -0.001239256 0.161385165 -0.007678875 -0.063684575 + 2 1 6.676684552 3.896902256 0.081561185 -0.000507096 0.161385165 -0.003142150 -0.009766092 + 3 1 6.676684552 0.435720611 3.542742829 -0.001679480 0.161385165 -0.010406655 -0.083677870 + 4 1 6.676684552 0.435720611 -3.379620459 -0.000887679 0.161385165 -0.005500376 0.073637600 + 5 1 8.674998706 2.434034765 2.079875339 -0.003519662 0.412866318 -0.008524944 -0.074050578 + 6 1 8.674998706 -1.562593542 2.079875339 -0.004045809 0.412866318 -0.009799321 -0.087403208 + 7 1 8.674998706 2.434034765 -1.916752969 -0.002234123 0.412866318 -0.005411250 0.049496331 + 8 1 8.674998706 -1.562593542 -1.916752969 -0.002495262 0.412866318 -0.006043752 -0.040887581 + 9 1 7.317403391 1.076439451 3.422030780 -0.003355811 0.346175271 -0.009693964 -0.086725551 + 10 1 6.035965713 1.076439451 3.422030780 -0.003476394 0.346175271 -0.010042295 -0.078414671 + 11 1 7.317403391 -0.204998228 3.422030780 -0.003572891 0.346175271 -0.010321045 -0.087046505 + 12 1 6.035965713 -0.204998228 3.422030780 -0.001946733 0.346175271 -0.005623548 -0.074970437 + 13 1 7.317403391 1.076439451 -3.258908409 -0.000116753 0.346175271 -0.000337266 0.101982703 + 14 1 6.035965713 1.076439451 -3.258908409 -0.000438001 0.346175271 -0.001265257 0.102025373 + 15 1 7.317403391 -0.204998228 -3.258908409 -0.001489884 0.346175271 -0.004303843 0.035405006 + 16 1 6.035965713 -0.204998228 -3.258908409 -0.001150142 0.346175271 -0.003322426 0.042369118 + 17 1 7.317403391 3.776190206 0.722280024 -0.001536155 0.346175271 -0.004437506 -0.033216532 + 18 1 6.035965713 3.776190206 0.722280024 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-5.14023621907138 0.00000000000000 f 1.64322 + 4 0.00000000000000 5.14023621907138 0.00000000000000 f 1.64322 + 5 4.45157514716867 -2.57011810953568 0.00000000000000 f 1.64322 + 6 4.45157514716867 2.57011810953568 0.00000000000000 f 1.64322 + 7 -2.26926533736785 -1.31016095339202 0.00000000000000 c 2.23908 + 8 -2.26926533736785 1.31016095339202 0.00000000000000 c 2.23908 + 9 0.00000000000000 -2.62032190678404 0.00000000000000 c 2.23908 + 10 0.00000000000000 2.62032190678404 0.00000000000000 c 2.23908 + 11 2.26926533736785 -1.31016095339202 0.00000000000000 c 2.23908 + 12 2.26926533736785 1.31016095339202 0.00000000000000 c 2.23908 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +f1 -2.355672339 -1.360048059 0.000000000 COSM 1 f f 0.000 +f2 -2.355672339 1.360048059 0.000000000 COSM 1 f f 0.000 +f3 0.000000000 -2.720096118 0.000000000 COSM 1 f f 0.000 +f4 0.000000000 2.720096118 0.000000000 COSM 1 f f 0.000 +f5 2.355672339 -1.360048059 0.000000000 COSM 1 f f 0.000 +f6 2.355672339 1.360048059 0.000000000 COSM 1 f f 0.000 +c7 -1.200843613 -0.693307383 0.000000000 COSM 1 c c 0.000 +c8 -1.200843613 0.693307383 0.000000000 COSM 1 c c 0.000 +c9 0.000000000 -1.386614767 0.000000000 COSM 1 c c 0.000 +c10 0.000000000 1.386614767 0.000000000 COSM 1 c c 0.000 +c11 1.200843613 -0.693307383 0.000000000 COSM 1 c c 0.000 +c12 1.200843613 0.693307383 0.000000000 COSM 1 c c 0.000 +end +end +$screening_charge + cosmo=.3483381118274398E-12 + correction=.000000000000000 + total=.3483381118274398E-12 +$cosmo_energy + Total energy [a.u.] = -41.1924032747 + Total energy + OC corr. [a.u.] = -41.1924032747 + Total energy corrected [a.u.] = -41.1924032747 + Dielectric energy [a.u.] = 0.0060232769 + Diel. energy + OC corr. [a.u.] = 0.0060232769 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 -7.556815058 -2.570118110 0.000000000 -0.000465812 0.129898802 -0.003585958 -0.026811191 + 2 1 -4.451575147 -5.675358020 0.000000000 -0.000375546 0.129898802 -0.002891068 -0.022945477 + 3 1 -4.451575147 -2.570118110 3.105239911 -0.000421634 0.129898802 -0.003245868 0.012786487 + 4 1 -4.451575147 -2.570118110 -3.105239911 -0.000421634 0.129898802 -0.003245868 0.012786487 + 5 1 -6.244386246 -0.777307011 1.792811098 -0.001139537 0.332315799 -0.003429078 -0.010198721 + 6 1 -6.244386246 -4.362929208 1.792811098 -0.001154811 0.332315799 -0.003475042 -0.023107466 + 7 1 -6.244386246 -0.777307011 -1.792811098 -0.001139537 0.332315799 -0.003429078 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a/DB/xtb/phenylether.cosmo b/DB/xtb/phenylether.cosmo new file mode 100644 index 0000000..7e18710 --- /dev/null +++ b/DB/xtb/phenylether.cosmo @@ -0,0 +1,1156 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=443.8118169570995 +$coord_rad +#atom x y z element radius [A] + 1 0.00000000000000 0.00000000000000 2.51851973421482 o 1.83158 + 2 -2.26056379761067 0.06136898518734 1.20144508216022 c 2.23908 + 3 2.26056379761067 -0.06136898518734 1.20144508216022 c 2.23908 + 4 -2.57339643975822 1.52133074540932 -0.96736388890453 c 2.23908 + 5 2.57339643975822 -1.52133074540932 -0.96736388890453 c 2.23908 + 6 -4.27001915904997 -1.27921464491911 2.24060805233634 c 2.23908 + 7 4.27001915904997 1.27921464491911 2.24060805233634 c 2.23908 + 8 -4.94072003895147 1.61282992768029 -2.10989268816364 c 2.23908 + 9 4.94072003895147 -1.61282992768029 -2.10989268816364 c 2.23908 + 10 -6.62978183236702 -1.15639133550400 1.08414244147732 c 2.23908 + 11 6.62978183236702 1.15639133550400 1.08414244147732 c 2.23908 + 12 -6.97387673274678 0.27955533584709 -1.09567375580972 c 2.23908 + 13 6.97387673274678 -0.27955533584709 -1.09567375580972 c 2.23908 + 14 -0.99340270597720 2.57464067797868 -1.74468845640825 h 1.20991 + 15 0.99340270597720 -2.57464067797868 -1.74468845640825 h 1.20991 + 16 -3.97157720769080 -2.39264576594789 3.93852083198296 h 1.20991 + 17 3.97157720769080 2.39264576594789 3.93852083198296 h 1.20991 + 18 -5.19622544982780 2.75290897602992 -3.79810390889196 h 1.20991 + 19 5.19622544982780 -2.75290897602992 -3.79810390889196 h 1.20991 + 20 -8.20291506297574 -2.19936136272061 1.89187570815732 h 1.20991 + 21 8.20291506297574 2.19936136272061 1.89187570815732 h 1.20991 + 22 -8.81651833288950 0.36604760131135 -1.99562572574299 h 1.20991 + 23 8.81651833288950 -0.36604760131135 -1.99562572574299 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +o1 0.000000000 0.000000000 1.332743372 COSM 1 o o 0.000 +c2 -1.196238956 0.032475071 0.635777417 COSM 1 c c 0.000 +c3 1.196238956 -0.032475071 0.635777417 COSM 1 c c 0.000 +c4 -1.361782877 0.805053635 -0.511906972 COSM 1 c c 0.000 +c5 1.361782877 -0.805053635 -0.511906972 COSM 1 c c 0.000 +c6 -2.259597039 -0.676931301 1.185678830 COSM 1 c c 0.000 +c7 2.259597039 0.676931301 1.185678830 COSM 1 c c 0.000 +c8 -2.614516693 0.853472922 -1.116507232 COSM 1 c c 0.000 +c9 2.614516693 -0.853472922 -1.116507232 COSM 1 c c 0.000 +c10 -3.508329784 -0.611935998 0.573703527 COSM 1 c c 0.000 +c11 3.508329784 0.611935998 0.573703527 COSM 1 c c 0.000 +c12 -3.690416981 0.147934327 -0.579805636 COSM 1 c c 0.000 +c13 3.690416981 -0.147934327 -0.579805636 COSM 1 c c 0.000 +h14 -0.525686122 1.362441299 -0.923249457 COSM 1 h h 0.000 +h15 0.525686122 -1.362441299 -0.923249457 COSM 1 h h 0.000 +h16 -2.101668345 -1.266133731 2.084175662 COSM 1 h h 0.000 +h17 2.101668345 1.266133731 2.084175662 COSM 1 h h 0.000 +h18 -2.749724346 1.456776829 -2.009870220 COSM 1 h h 0.000 +h19 2.749724346 -1.456776829 -2.009870220 COSM 1 h h 0.000 +h20 -4.340796117 -1.163852020 1.001137604 COSM 1 h h 0.000 +h21 4.340796117 1.163852020 1.001137604 COSM 1 h h 0.000 +h22 -4.665501014 0.193704067 -1.056039754 COSM 1 h h 0.000 +h23 4.665501014 -0.193704067 -1.056039754 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=-.1377134434862436E-10 + correction=.000000000000000 + total=-.1377134434862436E-10 +$cosmo_energy + Total energy [a.u.] = -34.8427034842 + Total energy + OC corr. [a.u.] = -34.8427034842 + Total energy corrected [a.u.] = -34.8427034842 + Dielectric energy [a.u.] = 0.0019497959 + Diel. energy + OC corr. 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0.019227037 diff --git a/DB/xtb/propanol.cosmo b/DB/xtb/propanol.cosmo new file mode 100644 index 0000000..e485a8a --- /dev/null +++ b/DB/xtb/propanol.cosmo @@ -0,0 +1,673 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=202.3553364132911 +$coord_rad +#atom x y z element radius [A] + 1 4.30002362430262 -0.28934531642119 -0.12002570522208 o 1.83158 + 2 -0.29847292173638 -1.03970851427769 -0.13135519238961 c 2.23908 + 3 1.84575600488505 0.87587292976564 -0.10798002324572 c 2.23908 + 4 -2.87920306317461 0.25863315008766 -0.12789088362524 c 2.23908 + 5 -0.10379003262637 -2.24968520283761 -1.80473500838601 h 1.20991 + 6 -0.12475111177852 -2.26906771514697 1.53333635183690 h 1.20991 + 7 1.77452663910068 2.05050505037934 -1.81316904225138 h 1.20991 + 8 1.65585707526273 2.13784466269390 1.53646189624059 h 1.20991 + 9 -3.09958093881966 1.47583643855595 -1.78920885918639 h 1.20991 + 10 -4.41158732197170 -1.12923899872968 -0.15019948788510 h 1.20991 + 11 -3.11476459113378 1.43833984490542 1.55803460653378 h 1.20991 + 12 4.45598663768996 -1.25998632897474 1.41673134758027 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +o1 2.275474719 -0.153114962 -0.063514874 COSM 1 o o 0.000 +c2 -0.157945083 -0.550190103 -0.069510181 COSM 1 c c 0.000 +c3 0.976732105 0.463492037 -0.057140573 COSM 1 c c 0.000 +c4 -1.523608788 0.136862782 -0.067676947 COSM 1 c c 0.000 +h5 -0.054923325 -1.190482252 -0.955024727 COSM 1 h h 0.000 +h6 -0.066015452 -1.200739036 0.811406729 COSM 1 h h 0.000 +h7 0.939039145 1.085080644 -0.959487826 COSM 1 h h 0.000 +h8 0.876241910 1.131298781 0.813060696 COSM 1 h h 0.000 +h9 -1.640227748 0.780979083 -0.946808642 COSM 1 h h 0.000 +h10 -2.334511691 -0.597567599 -0.079482153 COSM 1 h h 0.000 +h11 -1.648262592 0.761136738 0.824476484 COSM 1 h h 0.000 +h12 2.358006800 -0.666756113 0.749702013 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=.2434796678510431E-10 + correction=.000000000000000 + total=.2434796678510431E-10 +$cosmo_energy + Total energy [a.u.] = -14.5665496752 + Total energy + OC corr. [a.u.] = -14.5665496752 + Total energy corrected [a.u.] = -14.5665496752 + Dielectric energy [a.u.] = 0.0044974930 + Diel. energy + OC corr. [a.u.] = 0.0044974930 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 7.761205268 -0.289345316 -0.120025705 -0.001202475 0.161385165 -0.007450964 -0.061562431 + 2 1 4.300023624 -3.750526961 -0.120025705 -0.000498775 0.161385165 -0.003090586 -0.008384799 + 3 1 4.300023624 -0.289345316 3.341155939 -0.000918191 0.161385165 -0.005689440 0.071891121 + 4 1 4.300023624 -0.289345316 -3.581207349 -0.001675566 0.161385165 -0.010382405 -0.083770654 + 5 1 6.298337778 1.708968838 1.878288449 -0.002411664 0.412866318 -0.005841271 -0.040709176 + 6 1 6.298337778 -2.287659470 1.878288449 -0.002193239 0.412866318 -0.005312225 0.057524227 + 7 1 6.298337778 1.708968838 -2.118339859 -0.003981715 0.412866318 -0.009644078 -0.088412784 + 8 1 6.298337778 -2.287659470 -2.118339859 -0.003506892 0.412866318 -0.008494013 -0.072560376 + 9 1 4.940742463 0.351373523 3.220443889 -0.001552005 0.346175271 -0.004483292 0.035578974 + 10 1 3.659304785 0.351373523 3.220443889 -0.001147762 0.346175271 -0.003315551 0.039337792 + 11 1 4.940742463 -0.930064156 3.220443889 -0.000069897 0.346175271 -0.000201913 0.104042602 + 12 1 3.659304785 -0.930064156 3.220443889 -0.000759090 0.346175271 -0.002192792 0.096827490 + 13 1 4.940742463 0.351373523 -3.460495300 -0.003548394 0.346175271 -0.010250282 -0.087612886 + 14 1 3.659304785 0.351373523 -3.460495300 -0.002142820 0.346175271 -0.006189987 -0.075570703 + 15 1 4.940742463 -0.930064156 -3.460495300 -0.003342556 0.346175271 -0.009655675 -0.086410469 + 16 1 3.659304785 -0.930064156 -3.460495300 -0.003500838 0.346175271 -0.010112907 -0.077941705 + 17 1 4.940742463 3.051124278 0.520693134 -0.001831346 0.346175271 -0.005290227 -0.058184198 + 18 1 4.940742463 -3.629814911 0.520693134 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0.178345189 0.015905088 0.062052441 + 610 12 4.455986638 -2.353725642 3.424547209 0.002592774 0.178345189 0.014537955 0.088284602 + 611 12 4.455986638 -3.267802191 2.510470661 0.002249017 0.178345189 0.012610469 0.080460328 + 612 12 4.455986638 -3.267802191 0.322992034 0.000737789 0.178345189 0.004136861 0.011577900 diff --git a/DB/xtb/pyridine.cosmo b/DB/xtb/pyridine.cosmo new file mode 100644 index 0000000..6a7c719 --- /dev/null +++ b/DB/xtb/pyridine.cosmo @@ -0,0 +1,626 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=241.7411398135764 +$coord_rad +#atom x y z element radius [A] + 1 0.00000000000000 0.00000000000000 -3.04013683711028 n 2.21581 + 2 0.00000000000000 0.00000000000000 2.25017857615987 c 2.23908 + 3 2.25973305373630 0.00000000000000 0.90790903334828 c 2.23908 + 4 -2.25973305373630 0.00000000000000 0.90790903334828 c 2.23908 + 5 2.16403980061390 0.00000000000000 -1.71987642346809 c 2.23908 + 6 -2.16403980061390 0.00000000000000 -1.71987642346809 c 2.23908 + 7 0.00000000000000 0.00000000000000 4.30327406369168 h 1.20991 + 8 4.07072613060942 0.00000000000000 1.87256914448873 h 1.20991 + 9 -4.07072613060942 0.00000000000000 1.87256914448873 h 1.20991 + 10 3.90572985477022 0.00000000000000 -2.81770083109280 h 1.20991 + 11 -3.90572985477022 0.00000000000000 -2.81770083109280 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +n1 0.000000000 0.000000000 -1.608771281 COSM 1 n n 0.000 +c2 0.000000000 0.000000000 1.190743333 COSM 1 c c 0.000 +c3 1.195799346 0.000000000 0.480444815 COSM 1 c c 0.000 +c4 -1.195799346 0.000000000 0.480444815 COSM 1 c c 0.000 +c5 1.145160652 0.000000000 -0.910119493 COSM 1 c c 0.000 +c6 -1.145160652 0.000000000 -0.910119493 COSM 1 c c 0.000 +h7 0.000000000 0.000000000 2.277194778 COSM 1 h h 0.000 +h8 2.154135700 0.000000000 0.990921009 COSM 1 h h 0.000 +h9 -2.154135700 0.000000000 0.990921009 COSM 1 h h 0.000 +h10 2.066823423 0.000000000 -1.491063205 COSM 1 h h 0.000 +h11 -2.066823423 0.000000000 -1.491063205 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=-.6366773524474454E-11 + correction=.000000000000000 + total=-.6366773524474454E-11 +$cosmo_energy + Total energy [a.u.] = -16.1562377615 + Total energy + OC corr. [a.u.] = -16.1562377615 + Total energy corrected [a.u.] = -16.1562377615 + Dielectric energy [a.u.] = 0.0013051158 + Diel. energy + OC corr. [a.u.] = 0.0013051158 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 0.000000000 4.187282417 -3.040136837 -0.000779727 0.236199696 -0.003301135 -0.032643164 + 2 1 0.000000000 -4.187282417 -3.040136837 -0.000779727 0.236199696 -0.003301135 -0.032643164 + 3 1 0.000000000 0.000000000 -7.227419254 -0.000782957 0.236199696 -0.003314809 -0.041647047 + 4 1 2.417528630 2.417528630 -5.457665468 -0.002011134 0.604261852 -0.003328250 -0.032446269 + 5 1 -2.417528630 2.417528630 -5.457665468 -0.002011134 0.604261852 -0.003328250 -0.032446269 + 6 1 2.417528630 -2.417528630 -5.457665468 -0.002011134 0.604261852 -0.003328250 -0.032446269 + 7 1 -2.417528630 -2.417528630 -5.457665468 -0.002011134 0.604261852 -0.003328250 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0.178345189 0.000004223 -0.006144604 + 567 11 -3.905729855 -2.007815862 -3.911440144 0.000000753 0.178345189 0.000004223 -0.006144604 diff --git a/DB/xtb/secbutanol.cosmo b/DB/xtb/secbutanol.cosmo new file mode 100644 index 0000000..06fec03 --- /dev/null +++ b/DB/xtb/secbutanol.cosmo @@ -0,0 +1,795 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=238.2851675222225 +$coord_rad +#atom x y z element radius [A] + 1 -1.02405858072129 2.92826273204171 -0.40667625951696 o 1.83158 + 2 -0.99184529295024 0.37026541723091 0.54529652658190 c 2.23908 + 3 1.31377438970076 -0.92533161160325 -0.58391049997179 c 2.23908 + 4 -3.43913902589154 -0.98735084291341 -0.11975322150739 c 2.23908 + 5 3.81184954916624 0.33180412769386 0.13075846253296 c 2.23908 + 6 -0.77770321369659 0.42882713032160 2.61936600666274 h 1.20991 + 7 1.30709900803542 -2.89576469192719 0.06197555068685 h 1.20991 + 8 1.09649486727849 -0.97060700122815 -2.64904054773685 h 1.20991 + 9 -3.65673096165657 -1.11370715649416 -2.17572267507507 h 1.20991 + 10 -3.44345200534958 -2.90346344980039 0.66383098502627 h 1.20991 + 11 -5.07473485009257 0.02106665982309 0.65324017323939 h 1.20991 + 12 4.03200641049433 0.41371528856647 2.18939292581111 h 1.20991 + 13 3.91090236815842 2.26399008341904 -0.59734665489441 h 1.20991 + 14 5.41598036548095 -0.72553910010970 -0.63750796705960 h 1.20991 + 15 -2.48044302795637 3.76383241497958 0.30609719522086 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +o1 -0.541908514 1.549570049 -0.215203829 COSM 1 o o 0.000 +c2 -0.524861974 0.195936039 0.288558522 COSM 1 c c 0.000 +c3 0.695219532 -0.489664447 -0.308992158 COSM 1 c c 0.000 +c4 -1.819914166 -0.522483614 -0.063370682 COSM 1 c c 0.000 +c5 2.017144100 0.175583199 0.069194405 COSM 1 c c 0.000 +h6 -0.411542856 0.226925566 1.386108926 COSM 1 h h 0.000 +h7 0.691687072 -1.532372825 0.032796052 COSM 1 h h 0.000 +h8 0.580240149 -0.513623153 -1.401812019 COSM 1 h h 0.000 +h9 -1.935058871 -0.589348502 -1.151342964 COSM 1 h h 0.000 +h10 -1.822196497 -1.536446833 0.351284262 COSM 1 h h 0.000 +h11 -2.685434283 0.011147997 0.345679845 COSM 1 h h 0.000 +h12 2.133646105 0.218928723 1.158576950 COSM 1 h h 0.000 +h13 2.069560599 1.198052069 -0.316102266 COSM 1 h h 0.000 +h14 2.866013650 -0.383938793 -0.337354719 COSM 1 h h 0.000 +h15 -1.312594045 1.991734524 0.161979675 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=-.2776176857843815E-11 + correction=.000000000000000 + total=-.2776176857843815E-11 +$cosmo_energy + Total energy [a.u.] = -17.7329232887 + Total energy + OC corr. [a.u.] = -17.7329232887 + Total energy corrected [a.u.] = -17.7329232887 + Dielectric energy [a.u.] = 0.0042124531 + Diel. energy + OC corr. 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0.97968821987522 0.01876618127278 c 2.23908 + 3 -0.76212413898678 -0.62140711237706 -0.00300914913420 c 2.23908 + 4 2.67061497087751 -3.18223180784268 -2.07828637991146 c 2.23908 + 5 3.29085457523982 2.79277035602641 2.21714692278770 c 2.23908 + 6 -1.77124992738417 0.67115755916538 -2.07867318166736 c 2.23908 + 7 -2.37199309846562 -1.21149997589884 2.00341441359562 c 2.23908 + 8 -4.31118038734801 1.35010181536493 -2.14334115726792 c 2.23908 + 9 -4.91871860649801 -0.53751040305456 1.94808548778898 c 2.23908 + 10 -5.89879554343721 0.74704266493833 -0.12797600246430 c 2.23908 + 11 2.33327959022149 -2.33208577710270 1.87474343723780 h 1.20991 + 12 3.48692417249428 1.97661500816615 -1.78487671062767 h 1.20991 + 13 5.70866716527661 0.31828138670971 0.04873746078048 h 1.20991 + 14 2.43327429504864 -2.27404013192612 -3.92449304397552 h 1.20991 + 15 4.64161909029438 -3.79659391153855 -1.92036281451523 h 1.20991 + 16 1.45934179589538 -4.85958534971751 -2.02971279841000 h 1.20991 + 17 4.60898092839339 4.38651414067471 2.15216356160352 h 1.20991 + 18 1.36548491530022 3.55310761220908 2.17263523710845 h 1.20991 + 19 3.54415744164336 1.82748683660251 4.03310747624972 h 1.20991 + 20 -0.56106385823204 1.16130480638912 -3.66585124440254 h 1.20991 + 21 -1.61950856847389 -2.21073641239653 3.63552985877811 h 1.20991 + 22 -5.05687062301935 2.35448075722272 -3.77273073479035 h 1.20991 + 23 -6.13641486124217 -1.01670565353203 3.53143185771492 h 1.20991 + 24 -7.88213509980482 1.27669142644776 -0.17805313942981 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +c1 1.061056184 -0.715895368 0.037891453 COSM 1 c c 0.000 +c2 1.980049207 0.518428728 0.009930636 COSM 1 c c 0.000 +c3 -0.403298764 -0.328834513 -0.001592373 COSM 1 c c 0.000 +c4 1.413228713 -1.683964709 -1.099781892 COSM 1 c c 0.000 +c5 1.741445407 1.477870565 1.173263734 COSM 1 c c 0.000 +c6 -0.937305183 0.355161318 -1.099986579 COSM 1 c c 0.000 +c7 -1.255204809 -0.641098238 1.060161350 COSM 1 c c 0.000 +c8 -2.281378625 0.714443179 -1.134207401 COSM 1 c c 0.000 +c9 -2.602874035 -0.284438282 1.030882541 COSM 1 c c 0.000 +c10 -3.121508463 0.395317991 -0.067721990 COSM 1 c c 0.000 +h11 1.234718500 -1.234086762 0.992071595 COSM 1 h h 0.000 +h12 1.845200979 1.045979714 -0.944516167 COSM 1 h h 0.000 +h13 3.020896849 0.168427272 0.025790756 COSM 1 h h 0.000 +h14 1.287633424 -1.203370326 -2.076752476 COSM 1 h h 0.000 +h15 2.456239272 -2.009071163 -1.016212332 COSM 1 h h 0.000 +h16 0.772250493 -2.571582060 -1.074077857 COSM 1 h h 0.000 +h17 2.438967899 2.321243534 1.138876017 COSM 1 h h 0.000 +h18 0.722583566 1.880223751 1.149709162 COSM 1 h h 0.000 +h19 1.875487524 0.967064477 2.134228764 COSM 1 h h 0.000 +h20 -0.296902235 0.614536095 -1.939885117 COSM 1 h h 0.000 +h21 -0.857007107 -1.169871437 1.923839729 COSM 1 h h 0.000 +h22 -2.675980940 1.245937676 -1.996443313 COSM 1 h h 0.000 +h23 -3.247251202 -0.538017512 1.868753434 COSM 1 h h 0.000 +h24 -4.171046655 0.675596071 -0.094221672 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=.4640959925389376E-12 + correction=.000000000000000 + total=.4640959925389376E-12 +$cosmo_energy + Total energy [a.u.] = -28.5504598988 + Total energy + OC corr. [a.u.] = -28.5504598988 + Total energy corrected [a.u.] = -28.5504598988 + Dielectric energy [a.u.] = 0.0003545678 + Diel. energy + OC corr. 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24 -9.460708540 2.855264866 -0.671816251 0.000252729 0.182903957 0.001381756 -0.000220729 + 1044 24 -9.460708540 -0.301882013 -0.671816251 0.000093343 0.182903957 0.000510338 -0.003611897 + 1045 24 -9.460708540 1.770454538 1.400520300 0.000222751 0.182903957 0.001217857 -0.001223466 + 1046 24 -9.460708540 0.782928315 1.400520300 0.000158300 0.182903957 0.000865481 -0.001856945 + 1047 24 -9.460708540 1.770454538 -1.756626579 0.000232700 0.182903957 0.001272252 -0.000800859 + 1048 24 -9.460708540 0.782928315 -1.756626579 0.000181513 0.182903957 0.000992396 -0.002020109 + 1049 24 -8.375898211 2.855264866 1.400520300 0.000023986 0.182903957 0.000131140 -0.004944313 + 1050 24 -8.375898211 2.855264866 -1.756626579 0.000039374 0.182903957 0.000215269 -0.003308179 + 1051 24 -8.786836505 2.181392832 1.716840249 0.000072247 0.176514367 0.000409300 -0.003525919 + 1052 24 -8.786836505 2.181392832 -2.072946528 0.000095516 0.176514367 0.000541125 -0.002337061 + 1053 24 -8.786836505 0.371990021 -2.072946528 0.000004946 0.176514367 0.000028020 -0.005488957 + 1054 24 -8.786836505 3.171584815 0.726648266 0.000151057 0.176514367 0.000855776 -0.002694209 + 1055 24 -8.786836505 3.171584815 -1.082754544 0.000160321 0.176514367 0.000908263 -0.001920778 + 1056 24 -9.777028489 2.181392832 0.726648266 0.000245325 0.176514367 0.001389829 -0.000037013 + 1057 24 -9.777028489 0.371990021 0.726648266 0.000206635 0.176514367 0.001170642 -0.001356808 + 1058 24 -9.777028489 2.181392832 -1.082754544 0.000245280 0.176514367 0.001389576 0.000256906 + 1059 24 -9.777028489 0.371990021 -1.082754544 0.000216467 0.176514367 0.001226343 -0.001548613 + 1060 24 -8.975874413 3.284507288 -0.178053139 0.000208011 0.178345189 0.001166342 -0.001613681 + 1061 24 -8.975874413 -0.731124435 -0.178053139 0.000000086 0.178345189 0.000000481 -0.006650082 + 1062 24 -9.889950961 2.370430740 -0.178053139 0.000245991 0.178345189 0.001379297 0.000486757 + 1063 24 -9.889950961 0.182952113 -0.178053139 0.000225159 0.178345189 0.001262490 -0.001357925 + 1064 24 -8.975874413 1.276691426 1.829762722 0.000059380 0.178345189 0.000332950 -0.003232169 + 1065 24 -8.975874413 1.276691426 -2.185869001 0.000082883 0.178345189 0.000464733 -0.002936960 + 1066 24 -9.889950961 1.276691426 0.915686174 0.000245238 0.178345189 0.001375076 -0.000268647 + 1067 24 -9.889950961 1.276691426 -1.271792453 0.000245491 0.178345189 0.001376491 -0.000205490 + 1068 24 -7.882135100 3.284507288 0.915686174 0.000000000 0.178345189 0.000000000 -0.007122998 diff --git a/DB/xtb/smd_h2o b/DB/xtb/smd_h2o new file mode 100644 index 0000000..74d6ab7 --- /dev/null +++ b/DB/xtb/smd_h2o @@ -0,0 +1,41 @@ +#Zk - This are the default Parmeters for SMD/H2O +H -77.70436564 +C -44.32921125 +N -25.97069034 +O -50.70232515 +F -6.43754644 +Cl -36.05536752 +Br -20.79864972 +S -18.13699434 +#Zkk Matrix +H 00.00 76.79778940 00.00 00.00 00.00 +C 00.00 -1.94928804 00.00 00.00 00.00 +O 00.00 12.35744639 00.00 165.85557924 12.23268205 +N 00.00 -24.36906946 00.00 00.00 00.00 +P 00.00 00.00 00.00 00.00 00.00 +#rzkk Matrix +H 00.00 1.84000000 00.00 1.55000000 00.00 00.00 00.00 00.00 00.00 00.00 +C 1.55000000 1.84000000 1.84000000 1.84000000 1.84000000 2.20000000 2.20000000 2.10000000 2.30000000 2.60000000 +N 00.00 1.84000000 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 +O 00.00 1.33000000 1.50000000 1.80000000 00.00 2.10000000 00.00 00.00 00.00 00.00 +F 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 +P 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 +S 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 +Cl 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 +Br 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 +I 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 +#drzkk Matrix +H 00.00 0.30000000 00.00 0.30000000 00.00 00.00 00.00 00.00 00.00 00.00 +C 0.30000000 0.30000000 0.30000000 0.30000000 0.30000000 0.30000000 0.30000000 0.30000000 0.30000000 0.30000000 +N 00.00 0.30000000 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 +O 00.00 0.10000000 0.30000000 0.30000000 0.30000000 00.00 00.00 00.00 00.00 00.00 +F 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 +P 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 +S 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 +Cl 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 +Br 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 +I 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 +#NC3 +33.62391370 +1.22500000 +0.06500000 diff --git a/DB/xtb/smd_h2o_old b/DB/xtb/smd_h2o_old new file mode 100644 index 0000000..ad2123a --- /dev/null +++ b/DB/xtb/smd_h2o_old @@ -0,0 +1,41 @@ +#Zk - This are the default Parmeters for SMD/H2O +H -57.61434050 +C -42.19152191 +N -21.09735639 +O -74.13291140 +F -4.90236500 +Cl -22.62851969 +Br -13.12166689 +S -14.68563893 +#Zkk Matrix +H 00.00 57.61683919 00.00 00.00 00.00 +C 00.00 3.70876922 00.00 00.00 00.00 +O 00.00 59.52187749 00.00 216.30189484 25.76356045 +N 00.00 -23.20962786 00.00 00.00 00.00 +P 00.00 00.00 00.00 00.00 00.00 +#rzkk Matrix +H 00.00 1.84000000 00.00 1.55000000 00.00 00.00 00.00 00.00 00.00 00.00 +C 1.55000000 1.84000000 1.84000000 1.84000000 1.84000000 2.20000000 2.20000000 2.10000000 2.30000000 2.60000000 +N 00.00 1.84000000 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 +O 00.00 1.33000000 1.50000000 1.80000000 00.00 2.10000000 00.00 00.00 00.00 00.00 +F 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 +P 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 +S 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 +Cl 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 +Br 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 +I 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 +#drzkk Matrix +H 00.00 0.30000000 00.00 0.30000000 00.00 00.00 00.00 00.00 00.00 00.00 +C 0.30000000 0.30000000 0.30000000 0.30000000 0.30000000 0.30000000 0.30000000 0.30000000 0.30000000 0.30000000 +N 00.00 0.30000000 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 +O 00.00 0.10000000 0.30000000 0.30000000 0.30000000 00.00 00.00 00.00 00.00 00.00 +F 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 +P 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 +S 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 +Cl 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 +Br 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 +I 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 +#NC3 +108.54924255 +1.12250000 +0.06500000 diff --git a/DB/xtb/smd_h2o_old2 b/DB/xtb/smd_h2o_old2 new file mode 100644 index 0000000..74d6ab7 --- /dev/null +++ b/DB/xtb/smd_h2o_old2 @@ -0,0 +1,41 @@ +#Zk - This are the default Parmeters for SMD/H2O +H -77.70436564 +C -44.32921125 +N -25.97069034 +O -50.70232515 +F -6.43754644 +Cl -36.05536752 +Br -20.79864972 +S -18.13699434 +#Zkk Matrix +H 00.00 76.79778940 00.00 00.00 00.00 +C 00.00 -1.94928804 00.00 00.00 00.00 +O 00.00 12.35744639 00.00 165.85557924 12.23268205 +N 00.00 -24.36906946 00.00 00.00 00.00 +P 00.00 00.00 00.00 00.00 00.00 +#rzkk Matrix +H 00.00 1.84000000 00.00 1.55000000 00.00 00.00 00.00 00.00 00.00 00.00 +C 1.55000000 1.84000000 1.84000000 1.84000000 1.84000000 2.20000000 2.20000000 2.10000000 2.30000000 2.60000000 +N 00.00 1.84000000 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 +O 00.00 1.33000000 1.50000000 1.80000000 00.00 2.10000000 00.00 00.00 00.00 00.00 +F 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 +P 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 +S 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 +Cl 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 +Br 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 +I 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 +#drzkk Matrix +H 00.00 0.30000000 00.00 0.30000000 00.00 00.00 00.00 00.00 00.00 00.00 +C 0.30000000 0.30000000 0.30000000 0.30000000 0.30000000 0.30000000 0.30000000 0.30000000 0.30000000 0.30000000 +N 00.00 0.30000000 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 +O 00.00 0.10000000 0.30000000 0.30000000 0.30000000 00.00 00.00 00.00 00.00 00.00 +F 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 +P 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 +S 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 +Cl 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 +Br 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 +I 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 +#NC3 +33.62391370 +1.22500000 +0.06500000 diff --git a/DB/xtb/smd_ot b/DB/xtb/smd_ot new file mode 100644 index 0000000..6d730c9 --- /dev/null +++ b/DB/xtb/smd_ot @@ -0,0 +1,58 @@ +#Zk +C -3.70891582 +O 38.16986455 +N 11.67657766 +Cl -26.23511892 +Br -19.44296237 +S -15.85282828 +H -5.61002654 +P -31.18737493 +#Zk2 +C 8.80543594 +O -2.68778654 +#Zk3 +C -5.80252796 +O -87.53912863 +#Zkk Matrix +H 00.00 -6.10646558 -72.27657574 00.00 +C 00.00 -15.05405921 00.00 -16.54455408 +O 00.00 -20.55673110 00.00 00.00 +N 00.00 00.00 00.00 00.00 +#Zkk2 Matrix +O 00.00 65.41437683 00.00 +C 00.00 00.00 -2.81967860 +N 00.00 -32.31978386 00.00 +#Zkk3 Matrix +O -40.24403232 67.09645304 +N 00.00 00.00 +#rzkk Matrix +H 00.00 1.55100494 00.00 1.53632796 00.00 00.00 00.00 00.00 00.00 00.00 +C 1.54582282 1.83993169 1.83959886 2.07175304 1.84000000 2.24400000 2.20000000 2.10000000 2.30000000 2.60000000 +N 00.00 1.84000000 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 +O 00.00 1.33181762 1.50000000 1.80000000 00.00 2.10000000 00.00 00.00 00.00 00.00 +F 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 +P 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 +S 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 +Cl 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 +Br 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 +I 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 +#drzkk Matrix +H 00.00 0.30023238 00.00 0.30023238 00.00 00.00 00.00 00.00 00.00 00.00 +C 0.30023238 0.30023238 0.30023238 0.30023238 0.30023238 0.30023238 0.30023238 0.30023238 0.30023238 0.30023238 +N 00.00 0.30023238 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 +O 00.00 0.11286083 0.30023238 0.30023238 0.30023238 00.00 00.00 00.00 00.00 00.00 +F 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 +P 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 +S 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 +Cl 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 +Br 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 +I 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 +#NC3 +00.00 +1.22500000 +0.06500000 +#Solvent +0.08563085 +-7.21289853 +-14.52469035 +-5.13736584 diff --git a/DB/xtb/tbutylbenzene.cosmo b/DB/xtb/tbutylbenzene.cosmo new file mode 100644 index 0000000..97c5f01 --- /dev/null +++ b/DB/xtb/tbutylbenzene.cosmo @@ -0,0 +1,1124 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=379.3613940334316 +$coord_rad +#atom x y z element radius [A] + 1 2.15007320904801 -0.02032187585876 0.00000000000000 c 2.23908 + 2 -0.74294098467703 -0.07153462521637 0.00000000000000 c 2.23908 + 3 3.08448550995611 1.38089769225726 2.37632686752264 c 2.23908 + 4 3.08448550995611 1.38089769225726 -2.37632686752264 c 2.23908 + 5 3.30205691694371 -2.67930516867508 0.00000000000000 c 2.23908 + 6 -2.09561852945952 2.20884290109911 0.00000000000000 c 2.23908 + 7 -2.13476176426980 -2.31723788942288 0.00000000000000 c 2.23908 + 8 -4.72300070848781 2.24416003488726 0.00000000000000 c 2.23908 + 9 -4.77268239964745 -2.29119604558773 0.00000000000000 c 2.23908 + 10 -6.08170185239010 -0.01348574180443 0.00000000000000 c 2.23908 + 11 5.15550114565486 1.41213471387903 2.41157205625451 h 1.20991 + 12 2.41679129154369 3.33782609073515 2.42073360598366 h 1.20991 + 13 2.41868555318922 0.43205502448352 4.09248463222372 h 1.20991 + 14 2.41679129154369 3.33782609073515 -2.42073360598366 h 1.20991 + 15 5.15550114565486 1.41213471387903 -2.41157205625451 h 1.20991 + 16 2.41868555318922 0.43205502448352 -4.09248463222372 h 1.20991 + 17 5.36590522707646 -2.52658825349814 0.00000000000000 h 1.20991 + 18 2.74851860627187 -3.75472024548789 1.68038246981813 h 1.20991 + 19 2.74851860627187 -3.75472024548789 -1.68038246981813 h 1.20991 + 20 -1.08750726305413 3.99799252890038 0.00000000000000 h 1.20991 + 21 -1.17694192223653 -4.12955338756616 0.00000000000000 h 1.20991 + 22 -5.71457951260782 4.04305138206270 0.00000000000000 h 1.20991 + 23 -5.80022938886293 -4.06984799449121 0.00000000000000 h 1.20991 + 24 -8.13491205841744 0.00859497059602 0.00000000000000 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +c1 1.137769850 -0.010753875 0.000000000 COSM 1 c c 0.000 +c2 -0.393147475 -0.037854497 0.000000000 COSM 1 c c 0.000 +c3 1.632239591 0.730739657 1.257498141 COSM 1 c c 0.000 +c4 1.632239591 0.730739657 -1.257498141 COSM 1 c c 0.000 +c5 1.747373432 -1.417827368 0.000000000 COSM 1 c c 0.000 +c6 -1.108953671 1.168869434 0.000000000 COSM 1 c c 0.000 +c7 -1.129667381 -1.226229597 0.000000000 COSM 1 c c 0.000 +c8 -2.499304574 1.187558458 0.000000000 COSM 1 c c 0.000 +c9 -2.525594995 -1.212448846 0.000000000 COSM 1 c c 0.000 +c10 -3.218298322 -0.007136348 0.000000000 COSM 1 c c 0.000 +h11 2.728173970 0.747269579 1.276149093 COSM 1 h h 0.000 +h12 1.278910994 1.766301665 1.280997177 COSM 1 h h 0.000 +h13 1.279913394 0.228633694 2.165649804 COSM 1 h h 0.000 +h14 1.278910994 1.766301665 -1.280997177 COSM 1 h h 0.000 +h15 2.728173970 0.747269579 -1.276149093 COSM 1 h h 0.000 +h16 1.279913394 0.228633694 -2.165649804 COSM 1 h h 0.000 +h17 2.839515025 -1.337013049 0.000000000 COSM 1 h h 0.000 +h18 1.454453545 -1.986912572 0.889220191 COSM 1 h h 0.000 +h19 1.454453545 -1.986912572 -0.889220191 COSM 1 h h 0.000 +h20 -0.575484114 2.115646732 0.000000000 COSM 1 h h 0.000 +h21 -0.622810902 -2.185265747 0.000000000 COSM 1 h h 0.000 +h22 -3.024025529 2.139490852 0.000000000 COSM 1 h h 0.000 +h23 -3.069349495 -2.153671010 0.000000000 COSM 1 h h 0.000 +h24 -4.304810473 0.004548263 0.000000000 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=.3483147632626048E-10 + correction=.000000000000000 + total=.3483147632626048E-10 +$cosmo_energy + Total energy [a.u.] = -28.5501150452 + Total energy + OC corr. [a.u.] = -28.5501150452 + Total energy corrected [a.u.] = -28.5501150452 + Dielectric energy [a.u.] = 0.0003990379 + Diel. energy + OC corr. [a.u.] = 0.0003990379 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 6.381320258 -0.020321876 0.000000000 0.000179579 0.241185721 0.000744567 0.008261533 + 2 1 2.150073209 4.210925174 0.000000000 0.000002927 0.241185721 0.000012135 0.005444542 + 3 1 0.475813294 -1.694581791 3.506730538 0.000147389 0.604526425 0.000243808 -0.009045234 + 4 1 0.475813294 -1.694581791 -3.506730538 0.000147389 0.604526425 0.000243808 -0.009045234 + 5 1 2.150073209 -2.044419418 3.715707299 0.000084721 0.610796623 0.000138705 -0.001558480 + 6 1 2.150073209 -2.044419418 -3.715707299 0.000084721 0.610796623 0.000138705 -0.001558480 + 7 2 -0.742940985 -0.071534625 4.231247049 -0.000184060 0.241185721 -0.000763146 -0.012328526 + 8 2 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-3.00955509417375 -2.75750195012087 0.00000000000000 cl 2.38497 + 2 -3.00955509417375 2.75750195012087 0.00000000000000 cl 2.38497 + 3 3.00955509417375 2.75750195012087 0.00000000000000 cl 2.38497 + 4 3.00955509417375 -2.75750195012087 0.00000000000000 cl 2.38497 + 5 -1.26912597265749 0.00000000000000 0.00000000000000 c 2.23908 + 6 1.26912597265749 0.00000000000000 0.00000000000000 c 2.23908 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +cl1 -1.592588119 -1.459207326 0.000000000 COSM 1 cl cl 0.000 +cl2 -1.592588119 1.459207326 0.000000000 COSM 1 cl cl 0.000 +cl3 1.592588119 1.459207326 0.000000000 COSM 1 cl cl 0.000 +cl4 1.592588119 -1.459207326 0.000000000 COSM 1 cl cl 0.000 +c5 -0.671592605 0.000000000 0.000000000 COSM 1 c c 0.000 +c6 0.671592605 0.000000000 0.000000000 COSM 1 c c 0.000 +end +end +$screening_charge + cosmo=.7899457997451176E-12 + correction=.000000000000000 + total=.7899457997451176E-12 +$cosmo_energy + Total energy [a.u.] = -22.4538682666 + Total energy + OC corr. [a.u.] = -22.4538682666 + Total energy corrected [a.u.] = -22.4538682666 + Dielectric energy [a.u.] = 0.0004207364 + Diel. energy + OC corr. [a.u.] = 0.0004207364 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 -7.516502423 -2.757501950 0.000000000 -0.000146003 0.273640133 -0.000533560 -0.003987166 + 2 1 -3.009555094 -7.264449279 0.000000000 -0.000148898 0.273640133 -0.000544138 -0.004478158 + 3 1 -3.009555094 -2.757501950 4.506947329 0.000001893 0.273640133 0.000006919 0.006507117 + 4 1 -3.009555094 -2.757501950 -4.506947329 0.000001893 0.273640133 0.000006919 0.006507117 + 5 1 -5.611642348 -0.155414697 2.602087254 0.000033093 0.700044481 0.000047273 0.002466965 + 6 1 -0.407467841 -5.359589204 2.602087254 -0.000079582 0.700044481 -0.000113681 0.001686018 + 7 1 -5.611642348 -5.359589204 2.602087254 -0.000394971 0.700044481 -0.000564208 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0.001156541 0.604526425 0.001913136 0.030667769 + 365 6 3.293223514 0.000000000 3.715707299 0.001328237 0.610796623 0.002174598 0.015936429 + 366 6 -0.754971569 0.000000000 3.715707299 0.000489486 0.610796623 0.000801389 0.035848196 + 367 6 3.293223514 0.000000000 -3.715707299 0.001328237 0.610796623 0.002174598 0.015936429 + 368 6 -0.754971569 0.000000000 -3.715707299 0.000489486 0.610796623 0.000801389 0.035848196 + 369 6 1.269125973 2.024097542 3.715707299 0.001138656 0.610796623 0.001864214 0.021548364 + 370 6 1.269125973 -2.024097542 3.715707299 0.001138656 0.610796623 0.001864214 0.021548364 + 371 6 1.269125973 2.024097542 -3.715707299 0.001138656 0.610796623 0.001864214 0.021548364 + 372 6 1.269125973 -2.024097542 -3.715707299 0.001138656 0.610796623 0.001864214 0.021548364 diff --git a/DB/xtb/tetrahydrofuran.cosmo b/DB/xtb/tetrahydrofuran.cosmo new file mode 100644 index 0000000..27fc956 --- /dev/null +++ b/DB/xtb/tetrahydrofuran.cosmo @@ -0,0 +1,702 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=220.7922729132737 +$coord_rad +#atom x y z element radius [A] + 1 0.00000000000000 0.00000000000000 2.82871777451476 o 1.83158 + 2 -1.39904305696901 -0.37218664127369 -1.41776141869454 c 2.23908 + 3 1.39904305696901 0.37218664127369 -1.41776141869454 c 2.23908 + 4 -2.19859166087566 0.38875526639969 1.24392297717234 c 2.23908 + 5 2.19859166087566 -0.38875526639969 1.24392297717234 c 2.23908 + 6 -2.50376707619182 0.59013019485035 -2.87530063556802 h 1.20991 + 7 -1.59929844780890 -2.41797043304725 -1.67744034882985 h 1.20991 + 8 2.50376707619182 -0.59013019485035 -2.87530063556802 h 1.20991 + 9 1.59929844780890 2.41797043304725 -1.67744034882985 h 1.20991 + 10 -2.73915129133781 2.39517833794643 1.31735984832421 h 1.20991 + 11 -3.75759930822755 -0.74863007094421 1.99462287858714 h 1.20991 + 12 2.73915129133781 -2.39517833794643 1.31735984832421 h 1.20991 + 13 3.75759930822755 0.74863007094421 1.99462287858714 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +o1 0.000000000 0.000000000 1.496893121 COSM 1 o o 0.000 +c2 -0.740341772 -0.196952707 -0.750247103 COSM 1 c c 0.000 +c3 0.740341772 0.196952707 -0.750247103 COSM 1 c c 0.000 +c4 -1.163444711 0.205720447 0.658255753 COSM 1 c c 0.000 +c5 1.163444711 -0.205720447 0.658255753 COSM 1 c c 0.000 +h6 -1.324936601 0.312283480 -1.521543712 COSM 1 h h 0.000 +h7 -0.846312371 -1.279534969 -0.887663288 COSM 1 h h 0.000 +h8 1.324936601 -0.312283480 -1.521543712 COSM 1 h h 0.000 +h9 0.846312371 1.279534969 -0.887663288 COSM 1 h h 0.000 +h10 -1.449496575 1.267473910 0.697116875 COSM 1 h h 0.000 +h11 -1.988436106 -0.396158010 1.055509070 COSM 1 h h 0.000 +h12 1.449496575 -1.267473910 0.697116875 COSM 1 h h 0.000 +h13 1.988436106 0.396158010 1.055509070 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=.1387162953947474E-11 + correction=.000000000000000 + total=.1387162953947474E-11 +$cosmo_energy + Total energy [a.u.] = -16.7135503243 + Total energy + OC corr. [a.u.] = -16.7135503243 + Total energy corrected [a.u.] = -16.7135503243 + Dielectric energy [a.u.] = 0.0038079166 + Diel. energy + OC corr. [a.u.] = 0.0038079166 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 0.000000000 3.461181644 2.828717775 -0.001396345 0.161385165 -0.008652251 -0.063650485 + 2 1 0.000000000 -3.461181644 2.828717775 -0.001396345 0.161385165 -0.008652251 -0.063650485 + 3 1 0.000000000 0.000000000 6.289899419 -0.001363444 0.161385165 -0.008448386 -0.092670124 + 4 1 1.998314154 1.998314154 4.827031928 -0.003574928 0.412866318 -0.008658802 -0.077840396 + 5 1 -1.998314154 1.998314154 4.827031928 -0.002750995 0.412866318 -0.006663162 -0.074803587 + 6 1 1.998314154 -1.998314154 4.827031928 -0.002750995 0.412866318 -0.006663162 -0.074803587 + 7 1 -1.998314154 -1.998314154 4.827031928 -0.003574928 0.412866318 -0.008658802 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b/DB/xtb/tetrahydrothiophenedioxide.cosmo @@ -0,0 +1,798 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=274.2879422816337 +$coord_rad +#atom x y z element radius [A] + 1 0.00000000000000 0.00000000000000 2.80564446991779 s 2.54806 + 2 -2.23021994873405 0.87325078270955 4.27055129610475 o 1.83158 + 3 2.23021994873405 -0.87325078270955 4.27055129610475 o 1.83158 + 4 0.93440060356999 2.40482194346158 0.48177651503700 c 2.23908 + 5 -0.93440060356999 -2.40482194346158 0.48177651503700 c 2.23908 + 6 1.09367394936439 0.95715098486245 -2.00925967306724 c 2.23908 + 7 -1.09367394936439 -0.95715098486245 -2.00925967306724 c 2.23908 + 8 2.70562458226762 3.24649470109761 1.12646996211299 h 1.20991 + 9 -0.57552237598752 3.81753318828879 0.47489180999817 h 1.20991 + 10 -2.70562458226762 -3.24649470109761 1.12646996211299 h 1.20991 + 11 0.57552237598752 -3.81753318828879 0.47489180999817 h 1.20991 + 12 2.90594757411105 -0.03644044879244 -2.14375029032447 h 1.20991 + 13 0.96165994398420 2.26376849674423 -3.60442481598000 h 1.20991 + 14 -2.90594757411105 0.03644044879244 -2.14375029032447 h 1.20991 + 15 -0.96165994398420 -2.26376849674423 -3.60442481598000 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +s1 0.000000000 0.000000000 1.484683253 COSM 1 s s 0.000 +o2 -1.180181682 0.462104456 2.259878634 COSM 1 o o 0.000 +o3 1.180181682 -0.462104456 2.259878634 COSM 1 o o 0.000 +c4 0.494463551 1.272577087 0.254945176 COSM 1 c c 0.000 +c5 -0.494463551 -1.272577087 0.254945176 COSM 1 c c 0.000 +c6 0.578747384 0.506502536 -1.063254528 COSM 1 c c 0.000 +c7 -0.578747384 -0.506502536 -1.063254528 COSM 1 c c 0.000 +h8 1.431755003 1.717971171 0.596102288 COSM 1 h h 0.000 +h9 -0.304553354 2.020151753 0.251301947 COSM 1 h h 0.000 +h10 -1.431755003 -1.717971171 0.596102288 COSM 1 h h 0.000 +h11 0.304553354 -2.020151753 0.251301947 COSM 1 h h 0.000 +h12 1.537761375 -0.019283457 -1.134423905 COSM 1 h h 0.000 +h13 0.508888574 1.197934810 -1.907379648 COSM 1 h h 0.000 +h14 -1.537761375 0.019283457 -1.134423905 COSM 1 h h 0.000 +h15 -0.508888574 -1.197934810 -1.907379648 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=.4457562357423894E-11 + correction=.000000000000000 + total=.4457562357423894E-11 +$cosmo_energy + Total energy [a.u.] = -24.0315476247 + Total energy + OC corr. [a.u.] = -24.0315476247 + Total energy corrected [a.u.] = -24.0315476247 + Dielectric energy [a.u.] = 0.0223241677 + Diel. energy + OC corr. [a.u.] = 0.0223241677 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 4.815138378 0.000000000 2.805644470 0.001069826 0.312343428 0.003425160 -0.093353818 + 2 1 -4.815138378 0.000000000 2.805644470 0.001069826 0.312343428 0.003425160 -0.093353818 + 3 1 0.000000000 4.815138378 2.805644470 0.000024502 0.312343428 0.000078445 0.031880002 + 4 1 0.000000000 -4.815138378 2.805644470 0.000024502 0.312343428 0.000078445 0.031880002 + 5 1 0.000000000 0.000000000 7.620782848 -0.000345432 0.312343428 -0.001105938 -0.141133476 + 6 1 2.780021439 2.780021439 5.585665909 0.001710570 0.799057837 0.002140733 -0.073591397 + 7 1 -2.780021439 -2.780021439 5.585665909 0.001710570 0.799057837 0.002140733 -0.073591397 + 8 1 -2.780021439 2.780021439 0.025623031 0.002404631 0.799057837 0.003009332 0.069226896 + 9 1 2.780021439 -2.780021439 0.025623031 0.002404631 0.799057837 0.003009332 0.069226896 + 10 1 0.891357400 0.891357400 7.452850251 -0.000387622 0.669984572 -0.000578553 -0.136565278 + 11 1 -0.891357400 0.891357400 7.452850251 0.000989870 0.669984572 0.001477452 -0.155244235 + 12 1 0.891357400 -0.891357400 7.452850251 0.000989870 0.669984572 0.001477452 -0.155244235 + 13 1 -0.891357400 -0.891357400 7.452850251 -0.000387622 0.669984572 -0.000578553 -0.136565278 + 14 1 0.891357400 4.647205781 3.697001870 0.003069175 0.669984572 0.004580964 0.009873833 + 15 1 -0.891357400 4.647205781 3.697001870 0.003490978 0.669984572 0.005210535 -0.022797979 + 16 1 0.891357400 -4.647205781 3.697001870 0.003490978 0.669984572 0.005210535 -0.022797979 + 17 1 -0.891357400 -4.647205781 3.697001870 0.003069175 0.669984572 0.004580964 0.009873833 + 18 1 4.647205781 0.891357400 3.697001870 0.001589443 0.669984572 0.002372357 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-1.19339718730892 -4.03849597313620 c 2.23908 + 3 0.17460434558955 2.81530801462275 -1.73636713461026 c 2.23908 + 4 -0.17460434558955 -2.81530801462275 -1.73636713461026 c 2.23908 + 5 0.10415895473302 1.32187886897303 0.70160990350074 c 2.23908 + 6 -0.10415895473302 -1.32187886897303 0.70160990350074 c 2.23908 + 7 0.20610577387870 2.60235755203429 3.01509676461779 c 2.23908 + 8 -0.20610577387870 -2.60235755203429 3.01509676461779 c 2.23908 + 9 0.10427236440484 1.31392257784435 5.30108621487575 c 2.23908 + 10 -0.10427236440484 -1.31392257784435 5.30108621487575 c 2.23908 + 11 0.51819462941430 2.28985945852316 -5.77113838194976 h 1.20991 + 12 2.81755369075083 0.65550996855305 -3.98731936691546 h 1.20991 + 13 -0.51819462941430 -2.28985945852316 -5.77113838194976 h 1.20991 + 14 -2.81755369075083 -0.65550996855305 -3.98731936691546 h 1.20991 + 15 -1.68821607143114 3.69378140652308 -2.02379122978444 h 1.20991 + 16 1.52123774888547 4.37923462042824 -1.54186874208039 h 1.20991 + 17 1.68821607143114 -3.69378140652308 -2.02379122978444 h 1.20991 + 18 -1.52123774888547 -4.37923462042824 -1.54186874208039 h 1.20991 + 19 0.37178715120973 4.65301294489834 3.00913636331103 h 1.20991 + 20 -0.37178715120973 -4.65301294489834 3.00913636331103 h 1.20991 + 21 0.18950091351543 2.34951160401617 7.07253427968707 h 1.20991 + 22 -0.18950091351543 -2.34951160401617 7.07253427968707 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +c1 0.429505321 0.631518654 -2.137080234 COSM 1 c c 0.000 +c2 -0.429505321 -0.631518654 -2.137080234 COSM 1 c c 0.000 +c3 0.092396649 1.489796981 -0.918846003 COSM 1 c c 0.000 +c4 -0.092396649 -1.489796981 -0.918846003 COSM 1 c c 0.000 +c5 0.055118550 0.699508238 0.371276006 COSM 1 c c 0.000 +c6 -0.055118550 -0.699508238 0.371276006 COSM 1 c c 0.000 +c7 0.109066489 1.377108439 1.595520645 COSM 1 c c 0.000 +c8 -0.109066489 -1.377108439 1.595520645 COSM 1 c c 0.000 +c9 0.055178564 0.695297950 2.805214278 COSM 1 c c 0.000 +c10 -0.055178564 -0.695297950 2.805214278 COSM 1 c c 0.000 +h11 0.274216814 1.211741554 -3.053955196 COSM 1 h h 0.000 +h12 1.490985342 0.346880969 -2.109998737 COSM 1 h h 0.000 +h13 -0.274216814 -1.211741554 -3.053955196 COSM 1 h h 0.000 +h14 -1.490985342 -0.346880969 -2.109998737 COSM 1 h h 0.000 +h15 -0.893365555 1.954665124 -1.070944298 COSM 1 h h 0.000 +h16 0.805004424 2.317391377 -0.815921876 COSM 1 h h 0.000 +h17 0.893365555 -1.954665124 -1.070944298 COSM 1 h h 0.000 +h18 -0.805004424 -2.317391377 -0.815921876 COSM 1 h h 0.000 +h19 0.196741306 2.462268641 1.592366536 COSM 1 h h 0.000 +h20 -0.196741306 -2.462268641 1.592366536 COSM 1 h h 0.000 +h21 0.100279574 1.243308113 3.742624311 COSM 1 h h 0.000 +h22 -0.100279574 -1.243308113 3.742624311 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=.3821578470342146E-12 + correction=.000000000000000 + total=.3821578470342146E-12 +$cosmo_energy + Total energy [a.u.] = -27.5457262300 + Total energy + OC corr. [a.u.] = -27.5457262300 + Total energy corrected [a.u.] = -27.5457262300 + Dielectric energy [a.u.] = 0.0005147203 + Diel. energy + OC corr. [a.u.] = 0.0005147203 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 5.042894399 1.193397187 -4.038495973 -0.000073482 0.241185721 -0.000304670 0.010190403 + 2 1 0.811647350 5.424644237 -4.038495973 0.000001796 0.241185721 0.000007447 0.010618232 + 3 1 0.811647350 1.193397187 -8.269743023 0.000003721 0.241185721 0.000015428 0.010767148 + 4 1 3.254558973 -1.249514436 -1.595584350 -0.000099762 0.617017436 -0.000161684 -0.004384642 + 5 1 3.254558973 3.636308810 -6.481407596 0.000146351 0.617017436 0.000237191 0.009448238 + 6 1 -1.631264273 3.636308810 -6.481407596 -0.000081186 0.617017436 -0.000131578 0.010927317 + 7 1 3.254558973 -1.249514436 -6.481407596 -0.000033259 0.617017436 -0.000053903 0.008135538 + 8 1 1.594917336 1.976667173 -8.122174199 0.000017383 0.517349488 0.000033600 0.011745084 + 9 1 0.028377364 1.976667173 -8.122174199 -0.000105747 0.517349488 -0.000204402 0.012567890 + 10 1 1.594917336 0.410127201 -8.122174199 0.000025287 0.517349488 0.000048878 0.009185564 + 11 1 0.028377364 0.410127201 -8.122174199 0.000019274 0.517349488 0.000037255 0.009562783 + 12 1 1.594917336 5.277075413 -4.821765959 0.000055430 0.517349488 0.000107143 0.009519716 + 13 1 0.028377364 5.277075413 -4.821765959 0.000059275 0.517349488 0.000114575 0.010064122 + 14 1 4.895325576 1.976667173 -3.255225987 -0.000065858 0.517349488 -0.000127298 0.006677044 + 15 1 -3.272030876 1.976667173 -3.255225987 -0.000072360 0.517349488 -0.000139867 0.006513090 + 16 1 4.895325576 0.410127201 -3.255225987 -0.000287109 0.517349488 -0.000554962 0.008731382 + 17 1 4.895325576 1.976667173 -4.821765959 0.000012560 0.517349488 0.000024278 0.009506074 + 18 1 -3.272030876 1.976667173 -4.821765959 -0.000132045 0.517349488 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-0.005935621 + 980 22 1.818314948 -2.349511604 8.166273593 0.000023777 0.178345189 0.000133321 -0.010368660 + 981 22 -2.197316775 -2.349511604 8.166273593 0.000058406 0.178345189 0.000327490 -0.009390433 + 982 22 -0.189500914 -1.255772291 9.080350141 0.000096520 0.178345189 0.000541195 -0.008401866 + 983 22 -0.189500914 -3.443250917 9.080350141 0.000214744 0.178345189 0.001204094 -0.003934154 + 984 22 -0.189500914 -4.357327466 8.166273593 0.000226855 0.178345189 0.001272002 -0.004484131 diff --git a/DB/xtb/toluene.cosmo b/DB/xtb/toluene.cosmo new file mode 100644 index 0000000..20447d8 --- /dev/null +++ b/DB/xtb/toluene.cosmo @@ -0,0 +1,795 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=285.0072081424856 +$coord_rad +#atom x y z element radius [A] + 1 -1.36242335529815 -0.02191188388157 0.00000000000000 c 2.23908 + 2 -0.00732926537803 -0.01260472730525 2.26945261034222 c 2.23908 + 3 -0.00732926537803 -0.01260472730525 -2.26945261034222 c 2.23908 + 4 -4.20693330362378 -0.00186956783583 0.00000000000000 c 2.23908 + 5 2.62516029323089 0.00332992604376 2.27367185409337 c 2.23908 + 6 2.62516029323089 0.00332992604376 -2.27367185409337 c 2.23908 + 7 3.95359511228504 0.01501259451794 0.00000000000000 c 2.23908 + 8 -1.02791659231366 -0.03183024352499 4.05415085425921 h 1.20991 + 9 -1.02791659231366 -0.03183024352499 -4.05415085425921 h 1.20991 + 10 -4.96284590411560 -0.94184980102513 -1.67893857408577 h 1.20991 + 11 -4.96284590411560 -0.94184980102513 1.67893857408577 h 1.20991 + 12 -4.92743257903799 1.94222479564666 0.00000000000000 h 1.20991 + 13 3.64106192611268 0.00359598021756 4.05884631240669 h 1.20991 + 14 3.64106192611268 0.00359598021756 -4.05884631240669 h 1.20991 + 15 6.00680680126494 0.02485256598178 0.00000000000000 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +c1 -0.720963458 -0.011595271 0.000000000 COSM 1 c c 0.000 +c2 -0.003878481 -0.006670135 1.200942714 COSM 1 c c 0.000 +c3 -0.003878481 -0.006670135 -1.200942714 COSM 1 c c 0.000 +c4 -2.226213439 -0.000989333 0.000000000 COSM 1 c c 0.000 +c5 1.389175131 0.001762121 1.203175442 COSM 1 c c 0.000 +c6 1.389175131 0.001762121 -1.203175442 COSM 1 c c 0.000 +c7 2.092152629 0.007944324 0.000000000 COSM 1 c c 0.000 +h8 -0.543950086 -0.016843841 2.145364441 COSM 1 h h 0.000 +h9 -0.543950086 -0.016843841 -2.145364441 COSM 1 h h 0.000 +h10 -2.626225197 -0.498405497 -0.888456114 COSM 1 h h 0.000 +h11 -2.626225197 -0.498405497 0.888456114 COSM 1 h h 0.000 +h12 -2.607485271 1.027781196 0.000000000 COSM 1 h h 0.000 +h13 1.926767174 0.001902911 2.147849170 COSM 1 h h 0.000 +h14 1.926767174 0.001902911 -2.147849170 COSM 1 h h 0.000 +h15 3.178665564 0.013151413 0.000000000 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=.9643963145428147E-12 + correction=.000000000000000 + total=.9643963145428147E-12 +$cosmo_energy + Total energy [a.u.] = -19.0549320297 + Total energy + OC corr. [a.u.] = -19.0549320297 + Total energy corrected [a.u.] = -19.0549320297 + Dielectric energy [a.u.] = 0.0004001682 + Diel. energy + OC corr. [a.u.] = 0.0004001682 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 -1.362423355 4.209335166 0.000000000 -0.000147706 0.241185721 -0.000612414 -0.008894355 + 2 1 -1.362423355 -4.253158933 0.000000000 -0.000197141 0.241185721 -0.000817383 -0.010761111 + 3 1 -3.805334978 2.420999739 2.442911623 0.000003185 0.617017436 0.000005162 0.004171965 + 4 1 -3.805334978 2.420999739 -2.442911623 0.000003185 0.617017436 0.000005162 0.004171965 + 5 1 -0.579153369 4.061766342 0.783269986 -0.000334311 0.517349488 -0.000646200 -0.013125600 + 6 1 -2.145693341 4.061766342 0.783269986 -0.000136691 0.517349488 -0.000264214 -0.004623015 + 7 1 -0.579153369 -4.105590110 0.783269986 -0.000332790 0.517349488 -0.000643260 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b/DB/xtb/tributylphosphate.cosmo @@ -0,0 +1,2122 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=680.2102013129518 +$coord_rad +#atom x y z element radius [A] + 1 -0.01848846560958 1.99180643023174 2.15212710904812 p 2.10671 + 2 2.24545054216227 2.64863880958905 0.26742093010930 o 1.83158 + 3 -2.29869899332490 2.59968234723572 0.27065505006890 o 1.83158 + 4 0.01369986873864 -1.00221802794044 2.60821656936722 o 1.83158 + 5 -0.03026677325093 3.29834421549543 4.63542790334796 o 1.83158 + 6 6.61902275917056 3.13976828365515 -0.88373993686703 c 2.23908 + 7 -6.68332017908639 2.98113583905207 -0.87959150428791 c 2.23908 + 8 0.05630644618776 -5.40191833240188 1.47761715394937 c 2.23908 + 9 4.83461518321062 2.45643298276487 1.24064049277250 c 2.23908 + 10 -4.88192325670900 2.34730559198988 1.24580809385175 c 2.23908 + 11 0.03085946277476 -2.73490315991048 0.45076272836361 c 2.23908 + 12 9.37501288066136 3.01157068748536 -0.01865109179424 c 2.23908 + 13 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0.000 +c14 0.040224833 -3.892117462 -0.345650874 COSM 1 c c 0.000 +c15 5.931710292 1.961199958 -1.130794776 COSM 1 c c 0.000 +c16 -5.972487727 1.817744470 -1.127980995 COSM 1 c c 0.000 +c17 0.053601673 -5.322818832 0.189855681 COSM 1 c c 0.000 +h18 3.342493285 0.975134326 -1.309303139 COSM 1 h h 0.000 +h19 3.268750387 2.674322108 -0.820436505 COSM 1 h h 0.000 +h20 -3.327184752 2.594519756 -0.821637685 COSM 1 h h 0.000 +h21 -3.360631928 0.892527373 -1.305024353 COSM 1 h h 0.000 +h22 0.915396539 -2.990232924 1.417254515 COSM 1 h h 0.000 +h23 -0.853573562 -3.007336235 1.416584773 COSM 1 h h 0.000 +h24 2.730089308 0.272884715 1.004711750 COSM 1 h h 0.000 +h25 2.663529434 1.987148703 1.504271215 COSM 1 h h 0.000 +h26 -2.704744460 1.929051956 1.505114991 COSM 1 h h 0.000 +h27 -2.730080618 0.212287748 1.010467877 COSM 1 h h 0.000 +h28 0.906774340 -1.244793055 -0.369758598 COSM 1 h h 0.000 +h29 -0.877574851 -1.262052519 -0.370200861 COSM 1 h h 0.000 +h30 5.182464365 0.581193257 0.353435356 COSM 1 h h 0.000 +h31 5.106956517 2.271474141 0.841811710 COSM 1 h h 0.000 +h32 -5.154248471 2.153050613 0.843257371 COSM 1 h h 0.000 +h33 -5.189972227 0.460082289 0.359684031 COSM 1 h h 0.000 +h34 0.919607887 -3.727599822 -0.982656558 COSM 1 h h 0.000 +h35 -0.841487522 -3.744402691 -0.983551893 COSM 1 h h 0.000 +h36 5.822659980 1.279446255 -1.981847808 COSM 1 h h 0.000 +h37 5.745698591 2.979462366 -1.490782766 COSM 1 h h 0.000 +h38 6.969944739 1.909164359 -0.787598055 COSM 1 h h 0.000 +h39 -5.810528508 2.838933145 -1.491275653 COSM 1 h h 0.000 +h40 -5.848079840 1.136061690 -1.976980716 COSM 1 h h 0.000 +h41 -7.009005275 1.742588111 -0.783879087 COSM 1 h h 0.000 +h42 0.940468268 -5.500095225 0.808843528 COSM 1 h h 0.000 +h43 -0.830506610 -5.517072914 0.807692936 COSM 1 h h 0.000 +h44 0.061143680 -6.051505061 -0.627036202 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=.5776085382561136E-10 + correction=.000000000000000 + total=.5776085382561136E-10 +$cosmo_energy + Total energy [a.u.] = -58.4348551151 + Total energy + OC corr. [a.u.] = -58.4348551151 + Total energy corrected [a.u.] = -58.4348551151 + Dielectric energy [a.u.] = 0.0184039697 + Diel. energy + OC corr. [a.u.] = 0.0184039697 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 -0.018488466 5.972914758 2.152127109 0.000257162 0.213512260 0.001204435 -0.134419062 + 2 1 -0.018488466 1.991806430 -1.828981218 0.000299820 0.213512260 0.001404228 -0.100165194 + 3 1 2.280005499 -0.306687534 4.450621074 0.000458484 0.546221337 0.000839375 -0.111078120 + 4 1 -2.316982430 -0.306687534 4.450621074 0.000662029 0.546221337 0.001212016 -0.108779711 + 5 1 0.718476932 1.254841033 -1.690136224 0.000033611 0.457989211 0.000073388 -0.082146558 + 6 1 -0.755453863 1.254841033 -1.690136224 0.000020580 0.457989211 0.000044935 -0.082983423 + 7 1 0.718476932 5.834069763 2.889092506 0.001251388 0.457989211 0.002732353 -0.163668032 + 8 1 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-0.091187268 0.000000181 0.178345189 0.000001015 0.025892292 + 1997 44 0.115544799 -13.443502007 -2.278665895 0.000427917 0.178345189 0.002399376 0.029511137 diff --git a/DB/xtb/triethylamine.cosmo b/DB/xtb/triethylamine.cosmo new file mode 100644 index 0000000..ab4a992 --- /dev/null +++ b/DB/xtb/triethylamine.cosmo @@ -0,0 +1,1062 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=329.1202828397352 +$coord_rad +#atom x y z element radius [A] + 1 -0.00012767116647 -0.00015769136678 0.04583650750921 n 2.21581 + 2 -2.62236468941081 -0.33699633777245 -0.82380251494306 c 2.23908 + 3 1.01316697650662 2.44397767034359 -0.81754942496480 c 2.23908 + 4 1.60359552953838 -2.09538443884912 -0.83975112744491 c 2.23908 + 5 -4.52600125568013 1.08932707290541 0.80139278400843 c 2.23908 + 6 3.21259538199598 3.36975390412267 0.79632276956129 c 2.23908 + 7 1.31878987169126 -4.47009089525027 0.76613984362862 c 2.23908 + 8 -2.81804904632314 0.22884135920786 -2.83226342222620 h 1.20991 + 9 -3.07714083947173 -2.35540962418464 -0.74366896886066 h 1.20991 + 10 1.58582535485601 2.34187726836385 -2.83092216816162 h 1.20991 + 11 -0.50658275128126 3.84661388883647 -0.71764010970413 h 1.20991 + 12 1.21299346933247 -2.53141715212965 -2.85203218872477 h 1.20991 + 13 3.57887969167889 -1.48071944452121 -0.75294475814725 h 1.20991 + 14 -4.44086353082230 0.42257582807625 2.75836857445077 h 1.20991 + 15 -4.17737323605810 3.12850361352954 0.80319888535816 h 1.20991 + 16 -6.44486859869673 0.78341767647446 0.08677025949285 h 1.20991 + 17 2.60784099788886 3.61707807778898 2.75965949651676 h 1.20991 + 18 4.80459859135520 2.04875628917914 0.77760265665570 h 1.20991 + 19 3.90101409307860 5.18907094167239 0.08750359763182 h 1.20991 + 20 1.85268307112529 -4.07899825861660 2.72667736474334 h 1.20991 + 21 -0.62171274203348 -5.18715686599058 0.76107220561587 h 1.20991 + 22 2.54310133189658 -5.97346288181920 0.04002973800449 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +n1 -0.000067561 -0.000083447 0.024255637 COSM 1 n n 0.000 +c2 -1.387695761 -0.178330799 -0.435937558 COSM 1 c c 0.000 +c3 0.536144925 1.293297407 -0.432628565 COSM 1 c c 0.000 +c4 0.848586288 -1.108829796 -0.444377201 COSM 1 c c 0.000 +c5 -2.395056943 0.576447116 0.424078838 COSM 1 c c 0.000 +c6 1.700032422 1.783197138 0.421395901 COSM 1 c c 0.000 +c7 0.697873611 -2.365470452 0.405423783 COSM 1 c c 0.000 +h8 -1.491247473 0.121097643 -1.498769397 COSM 1 h h 0.000 +h9 -1.628352958 -1.246429211 -0.393532707 COSM 1 h h 0.000 +h10 0.839182716 1.239268196 -1.498059636 COSM 1 h h 0.000 +h11 -0.268072072 2.035540598 -0.379758827 COSM 1 h h 0.000 +h12 0.641888560 -1.339568392 -1.509230579 COSM 1 h h 0.000 +h13 1.893861749 -0.783563058 -0.398441244 COSM 1 h h 0.000 +h14 -2.350003995 0.223617519 1.459665924 COSM 1 h h 0.000 +h15 -2.210570923 1.655532970 0.425034585 COSM 1 h h 0.000 +h16 -3.410477906 0.414566819 0.045916848 COSM 1 h h 0.000 +h17 1.380010154 1.914075466 1.460349051 COSM 1 h h 0.000 +h18 2.542484318 1.084155240 0.411489643 COSM 1 h h 0.000 +h19 2.064327949 2.745938343 0.046304914 COSM 1 h h 0.000 +h20 0.980397751 -2.158513122 1.442895657 COSM 1 h h 0.000 +h21 -0.328996245 -2.744925458 0.402742104 COSM 1 h h 0.000 +h22 1.345751395 -3.161020721 0.021182827 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=.1653879729566002E-10 + correction=.000000000000000 + total=.1653879729566002E-10 +$cosmo_energy + Total energy [a.u.] = -23.4202740938 + Total energy + OC corr. [a.u.] = -23.4202740938 + Total energy corrected [a.u.] = -23.4202740938 + Dielectric energy [a.u.] = 0.0005368106 + Diel. energy + OC corr. [a.u.] = 0.0005368106 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 -0.000127671 -0.000157691 4.233118924 -0.000857592 0.236199696 -0.003630794 -0.028139968 + 2 1 -0.000127671 -0.000157691 -4.141445909 -0.000843176 0.236199696 -0.003569760 -0.031251609 + 3 1 -2.417656302 -2.417686322 2.463365138 -0.001407829 0.604261852 -0.002329832 -0.020963023 + 4 1 0.775003774 0.774973754 4.087083410 -0.001861806 0.506654336 -0.003674706 -0.027074329 + 5 1 -0.775259116 0.774973754 4.087083410 -0.001813848 0.506654336 -0.003580049 -0.027375723 + 6 1 0.775003774 -0.775289136 4.087083410 -0.001812274 0.506654336 -0.003576944 -0.027171736 + 7 1 -0.775259116 -0.775289136 4.087083410 -0.001795083 0.506654336 -0.003543013 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0.000765756 0.008060876 + 981 22 2.543101332 -7.981278743 -1.053709575 0.000385835 0.178345189 0.002163418 0.008009380 diff --git a/DB/xtb/trimethylbenzene.cosmo b/DB/xtb/trimethylbenzene.cosmo new file mode 100644 index 0000000..252d199 --- /dev/null +++ b/DB/xtb/trimethylbenzene.cosmo @@ -0,0 +1,1014 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=341.3049896311809 +$coord_rad +#atom x y z element radius [A] + 1 0.70975250041680 -0.40825416219562 0.00000000000000 c 2.23908 + 2 -0.47097033257230 0.22008325334181 -2.29962928269645 c 2.23908 + 3 -0.47097033257230 0.22008325334181 2.29962928269645 c 2.23908 + 4 -2.82325079903321 1.42073529775910 -2.27075982983681 c 2.23908 + 5 -2.82325079903321 1.42073529775910 2.27075982983681 c 2.23908 + 6 3.25305595268518 -1.68930263855520 0.00000000000000 c 2.23908 + 7 -4.00574153773271 2.01014071482467 0.00000000000000 c 2.23908 + 8 0.76903216335556 -0.36766629910964 -4.79484611903016 c 2.23908 + 9 0.76903216335556 -0.36766629910964 4.79484611903016 c 2.23908 + 10 -3.72932985417940 1.89898267632778 -4.05256153217694 h 1.20991 + 11 -3.72932985417940 1.89898267632778 4.05256153217694 h 1.20991 + 12 3.51124799206132 -2.87596345698440 1.66920147579214 h 1.20991 + 13 3.51124799206132 -2.87596345698440 -1.66920147579214 h 1.20991 + 14 4.78836608899222 -0.29159881136661 0.00000000000000 h 1.20991 + 15 -5.83643374588089 2.94154429288659 0.00000000000000 h 1.20991 + 16 -0.33746821224558 0.40608928190081 -6.35791690730418 h 1.20991 + 17 0.94802546235973 -2.41080881119596 -5.09539874775429 h 1.20991 + 18 2.67921802970918 0.42559313810440 -4.90180370934288 h 1.20991 + 19 0.94802546235973 -2.41080881119596 5.09539874775429 h 1.20991 + 20 2.67921802970918 0.42559313810440 4.90180370934288 h 1.20991 + 21 -0.33746821224558 0.40608928190081 6.35791690730418 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +c1 0.375584883 -0.216038819 0.000000000 COSM 1 c c 0.000 +c2 -0.249226790 0.116463053 -1.216911523 COSM 1 c c 0.000 +c3 -0.249226790 0.116463053 1.216911523 COSM 1 c c 0.000 +c4 -1.494000122 0.751820812 -1.201634465 COSM 1 c c 0.000 +c5 -1.494000122 0.751820812 1.201634465 COSM 1 c c 0.000 +c6 1.721443236 -0.893940542 0.000000000 COSM 1 c c 0.000 +c7 -2.119747331 1.063720756 0.000000000 COSM 1 c c 0.000 +c8 0.406954333 -0.194560645 -2.537323531 COSM 1 c c 0.000 +c9 0.406954333 -0.194560645 2.537323531 COSM 1 c c 0.000 +h10 -1.973476554 1.004898449 -2.144523408 COSM 1 h h 0.000 +h11 -1.973476554 1.004898449 2.144523408 COSM 1 h h 0.000 +h12 1.858072592 -1.521894462 0.883303463 COSM 1 h h 0.000 +h13 1.858072592 -1.521894462 -0.883303463 COSM 1 h h 0.000 +h14 2.533894447 -0.154307460 0.000000000 COSM 1 h h 0.000 +h15 -3.088508018 1.556598349 0.000000000 COSM 1 h h 0.000 +h16 -0.178580504 0.214893214 -3.364465048 COSM 1 h h 0.000 +h17 0.501673517 -1.275745201 -2.696369148 COSM 1 h h 0.000 +h18 1.417781256 0.225214211 -2.593923056 COSM 1 h h 0.000 +h19 0.501673517 -1.275745201 2.696369148 COSM 1 h h 0.000 +h20 1.417781256 0.225214211 2.593923056 COSM 1 h h 0.000 +h21 -0.178580504 0.214893214 3.364465048 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=.5181974966315950E-11 + correction=.000000000000000 + total=.5181974966315950E-11 +$cosmo_energy + Total energy [a.u.] = -25.3938496641 + Total energy + OC corr. [a.u.] = -25.3938496641 + Total energy corrected [a.u.] = -25.3938496641 + Dielectric energy [a.u.] = 0.0008074239 + Diel. energy + OC corr. [a.u.] = 0.0008074239 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 0.709752500 3.822992887 0.000000000 -0.000272022 0.241185721 -0.001127854 -0.024679855 + 2 1 0.709752500 -4.639501212 0.000000000 -0.000029630 0.241185721 -0.000122853 -0.003459447 + 3 1 3.152664123 2.034657461 2.442911623 -0.000160795 0.617017436 -0.000260601 -0.003419649 + 4 1 3.152664123 2.034657461 -2.442911623 -0.000160795 0.617017436 -0.000260601 -0.003419649 + 5 1 1.493022486 3.675424064 0.783269986 -0.000624625 0.517349488 -0.001207356 -0.018948357 + 6 1 -0.073517485 3.675424064 0.783269986 -0.000032295 0.517349488 -0.000062425 -0.031750575 + 7 1 1.493022486 -4.491932388 0.783269986 0.000000009 0.517349488 0.000000017 0.001456412 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0.756271101 0.406089282 8.365732769 0.000073141 0.178345189 0.000410110 0.009943908 + 931 21 -1.431207525 0.406089282 8.365732769 0.000374041 0.178345189 0.002097288 0.007999052 + 932 21 -2.345284074 0.406089282 7.451656221 0.000363040 0.178345189 0.002035603 0.004229609 + 933 21 -0.337468212 1.499828595 8.365732769 0.000374165 0.178345189 0.002097983 0.008592269 + 934 21 -0.337468212 -0.687650031 8.365732769 0.000145473 0.178345189 0.000815684 0.009336947 + 935 21 -0.337468212 2.413905144 7.451656221 0.000332000 0.178345189 0.001861561 0.005265050 diff --git a/DB/xtb/undecane.cosmo b/DB/xtb/undecane.cosmo new file mode 100644 index 0000000..f02a280 --- /dev/null +++ b/DB/xtb/undecane.cosmo @@ -0,0 +1,1658 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=516.1748453522436 +$coord_rad +#atom x y z element radius [A] + 1 0.00023110433758 -0.91238154897187 0.01284070998366 c 2.23908 + 2 -2.41207806752404 0.67580338643205 -0.00882099451741 c 2.23908 + 3 2.41179958772820 0.67702964016444 -0.00294650665132 c 2.23908 + 4 -4.82314577166069 -0.91442199820190 0.00982071643777 c 2.23908 + 5 4.82336461256542 -0.91245280787482 0.01340654992418 c 2.23908 + 6 -7.23568996749209 0.67271505510414 -0.01536987422455 c 2.23908 + 7 7.23557725534780 0.67528796619853 0.00096922090180 c 2.23908 + 8 -9.64802296607489 -0.91646764948675 0.00397659897516 c 2.23908 + 9 9.64828571778649 -0.91334093526860 0.01360490009380 c 2.23908 + 10 -12.04594867256399 0.69250223232116 -0.02248013163404 c 2.23908 + 11 12.04570697314336 0.69657829790346 0.00212660450960 c 2.23908 + 12 -0.00142890023227 -2.13944135386914 1.69094677541034 h 1.20991 + 13 0.00241630227978 -2.17858991690061 -1.63589845118173 h 1.20991 + 14 -2.41367196509159 1.94351781085550 1.63876468281521 h 1.20991 + 15 -2.41136152925975 1.90126345653560 -1.68809744801831 h 1.20991 + 16 2.41198949732074 1.90673160280533 -1.67908240056962 h 1.20991 + 17 2.41149431038304 1.94049993815420 1.64785827878872 h 1.20991 + 18 -4.82006754626634 -2.18385046196311 -1.63642988416482 h 1.20991 + 19 -4.82448105624378 -2.13808635052083 1.69038567917943 h 1.20991 + 20 4.82410132069675 -2.17405769129427 -1.63887816259727 h 1.20991 + 21 4.82161482404485 -2.14413267488498 1.68812998524030 h 1.20991 + 22 -7.24061832401569 1.94320261256606 1.63031848919475 h 1.20991 + 23 -7.23641043493489 1.89641681440279 -1.69618180985525 h 1.20991 + 24 7.23827085047049 1.90932462281642 -1.67229258467462 h 1.20991 + 25 7.23797401535666 1.93562907343486 1.65448635052196 h 1.20991 + 26 -9.64141140116634 -2.18517800156921 -1.64017478253614 h 1.20991 + 27 -9.64611140672190 -2.13761252979723 1.68379454620358 h 1.20991 + 28 9.64481858666121 -2.17088577907294 -1.63910454590123 h 1.20991 + 29 9.64397032343895 -2.14582513525363 1.68512177714816 h 1.20991 + 30 -13.74976328191526 -0.48253926537324 -0.00721504042068 h 1.20991 + 31 -12.11792655383709 1.93760914598817 1.63195831727903 h 1.20991 + 32 -12.11394963487358 1.88853735888639 -1.71289261102900 h 1.20991 + 33 12.11512605250491 1.90565851933868 -1.67891355061140 h 1.20991 + 34 12.11541398820738 1.92892388961787 1.66616905229374 h 1.20991 + 35 13.74993215760042 -0.47796732322253 0.01009954368620 h 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +c1 0.000122295 -0.482811568 0.006795012 COSM 1 c c 0.000 +c2 -1.276416863 0.357619784 -0.004667870 COSM 1 c c 0.000 +c3 1.276269498 0.358268690 -0.001559224 COSM 1 c c 0.000 +c4 -2.552299064 -0.483891327 0.005196900 COSM 1 c c 0.000 +c5 2.552414870 -0.482849277 0.007094441 COSM 1 c c 0.000 +c6 -3.828962591 0.355985510 -0.008133388 COSM 1 c c 0.000 +c7 3.828902947 0.357347036 0.000512890 COSM 1 c c 0.000 +c8 -5.105514358 -0.484973840 0.002104326 COSM 1 c c 0.000 +c9 5.105653400 -0.483319254 0.007199404 COSM 1 c c 0.000 +c10 -6.374442113 0.366456434 -0.011895974 COSM 1 c c 0.000 +c11 6.374314211 0.368613395 0.001125351 COSM 1 c c 0.000 +h12 -0.000756142 -1.132143714 0.894810581 COSM 1 h h 0.000 +h13 0.001278652 -1.152860243 -0.865680260 COSM 1 h h 0.000 +h14 -1.277260317 1.028465430 0.867197005 COSM 1 h h 0.000 +h15 -1.276037687 1.006105386 -0.893302782 COSM 1 h h 0.000 +h16 1.276369993 1.008999005 -0.888532224 COSM 1 h h 0.000 +h17 1.276107952 1.026868440 0.872009129 COSM 1 h h 0.000 +h18 -2.550670137 -1.155644004 -0.865961482 COSM 1 h h 0.000 +h19 -2.553005666 -1.131426677 0.894513662 COSM 1 h h 0.000 +h20 2.552804719 -1.150461892 -0.867257056 COSM 1 h h 0.000 +h21 2.551488921 -1.134626254 0.893320000 COSM 1 h h 0.000 +h22 -3.831570565 1.028298634 0.862727471 COSM 1 h h 0.000 +h23 -3.829343846 1.003540654 -0.897580843 COSM 1 h h 0.000 +h24 3.830328336 1.010371172 -0.884939208 COSM 1 h h 0.000 +h25 3.830171257 1.024290889 0.875516554 COSM 1 h h 0.000 +h26 -5.102015668 -1.156346507 -0.867943197 COSM 1 h h 0.000 +h27 -5.104502804 -1.131175941 0.891025784 COSM 1 h h 0.000 +h28 5.103818673 -1.148783388 -0.867376852 COSM 1 h h 0.000 +h29 5.103369791 -1.135521866 0.891728125 COSM 1 h h 0.000 +h30 -7.276062059 -0.255348806 -0.003818035 COSM 1 h h 0.000 +h31 -6.412531171 1.025338699 0.863595231 COSM 1 h h 0.000 +h32 -6.410426676 0.999371025 -0.906423819 COSM 1 h h 0.000 +h33 6.411049209 1.008431154 -0.888442872 COSM 1 h h 0.000 +h34 6.411201578 1.020742659 0.881698774 COSM 1 h h 0.000 +h35 7.276151424 -0.252929438 0.005344449 COSM 1 h h 0.000 +end +end +$screening_charge + cosmo=.7868198551464617E-11 + correction=.000000000000000 + total=.7868198551464617E-11 +$cosmo_energy + Total energy [a.u.] = -35.8217956493 + Total energy + OC corr. [a.u.] = -35.8217956493 + Total energy corrected [a.u.] = -35.8217956493 + Dielectric energy [a.u.] = 0.0001193346 + Diel. energy + OC corr. [a.u.] = 0.0001193346 +$segment_information +# n - segment number +# atom - atom associated with segment n +# position - segment coordinates [a.u.] +# charge - segment charge (corrected) +# area - segment area [A**2] +# potential - solute potential on segment (A length scale) +# +# n atom position (X, Y, Z) charge area charge/area potential +# +# + 1 1 0.000231104 -5.143628598 0.012840710 -0.000005271 0.241185721 -0.000021856 -0.000897181 + 2 1 0.000231104 -0.912381549 4.244087759 -0.000149539 0.241185721 -0.000620016 -0.003990730 + 3 1 0.000231104 -0.912381549 -4.218406339 -0.000147594 0.241185721 -0.000611953 -0.004225296 + 4 1 2.443142727 -3.355293172 2.455752333 -0.000304523 0.617017436 -0.000493541 -0.001843904 + 5 1 -2.442680519 -3.355293172 2.455752333 -0.000304412 0.617017436 -0.000493361 -0.001841378 + 6 1 2.443142727 -3.355293172 -2.430070913 -0.000308109 0.617017436 -0.000499352 -0.001853220 + 7 1 -2.442680519 -3.355293172 -2.430070913 -0.000307894 0.617017436 -0.000499003 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0.000760283 0.000518141 + 1551 35 13.749932158 -2.485783185 -1.083639770 0.000132547 0.178345189 0.000743203 0.000494399 diff --git a/DB/xtb/water.cosmo b/DB/xtb/water.cosmo new file mode 100644 index 0000000..06ce5de --- /dev/null +++ b/DB/xtb/water.cosmo @@ -0,0 +1,271 @@ +$info +prog.: xtb +$cosmo + epsilon=Inf +$cosmo_data + fepsi=.5000000000000000 + area=60.22952478468087 +$coord_rad +#atom x y z element radius [A] + 1 0.00000000000000 0.00000000000000 -0.75257185889884 O 1.83158 + 2 -1.44757031044838 0.00000000000000 0.37628592944942 H 1.20991 + 3 1.44757031044838 0.00000000000000 0.37628592944942 H 1.20991 +$coord_car +!BIOSYM archive 3 +PBC=OFF +coordinates from COSMO calculation +!DATE +O1 0.000000000 0.000000000 -0.398243914 COSM 1 O O 0.000 +H2 -0.766021291 0.000000000 0.199121957 COSM 1 H H 0.000 +H3 0.766021291 0.000000000 0.199121957 COSM 1 H H 0.000 +end +end +$screening_charge + cosmo=-.1681666958464056E-12 + correction=.000000000000000 + total=-.1681666958464056E-12 +$cosmo_energy + Total energy [a.u.] = -5.0799033918 + Total energy + OC corr. [a.u.] = -5.0799033918 + Total energy corrected [a.u.] = -5.0799033918 + Dielectric energy [a.u.] = 0.0064010177 + Diel. energy + OC corr. 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@@ -105,6 +105,8 @@ program CPCMX Call qc_cal(config%xyz_input,error) case('P-gTB', 'gtb') Call qc_cal(0.6_wp,0.20_wp,error) + case('xtb') + Call qc_cal('inf','2',error) case default write(error_unit,'(a,a,a)') "Chosen program "//config%qc_calc//" not supported" error stop @@ -243,7 +245,7 @@ program CPCMX &solute_pot,solute_elements,solute_ident,disp_con, T,r_cav) Call state_correction(density(config%smd_solvent),AtomicMass(solvent_elements),config%T,dG_state) - + ! Computation of CPCM-RS equations (here may be something wrong atm) Call timer%push("solv") Call compute_solvent(solv_pot,solvent_sv,solvent_svt,solvent_area,T,500,0.0001,solvent_ident,solvent_hb) @@ -285,6 +287,8 @@ program CPCMX !> Additional effective ring correction dG_res=chem_pot_sol+param(9)*near_sol + dG_shift=dG_shift*sum(solute_su(:)*solute_area(:)) + end select @@ -543,31 +547,37 @@ subroutine get_arguments(config, error) end if end if - inquire(file=config%database//"/"//config%sac_param_path, exist=ex) - if (ex) then - call move_line(config%database//"/"//config%sac_param_path, config%sac_param_path) - else - inquire(file=home//config%sac_param_path, exist=ex) + inquire(file=config%sac_param_path, exist=ex) + if (.not. ex) then + inquire(file=config%database//"/"//config%sac_param_path, exist=ex) if (ex) then - call move_line(home//config%sac_param_path, config%sac_param_path) + call move_line(config%database//"/"//config%sac_param_path, config%sac_param_path) else - Call fatal_error(error, "No crs Parameter File for CPCM-X found.") + inquire(file=home//config%sac_param_path, exist=ex) + if (ex) then + call move_line(home//config%sac_param_path, config%sac_param_path) + else + Call fatal_error(error, "No crs Parameter File for CPCM-X found.") + end if end if end if - - inquire(file=config%database//"/"//config%smd_param_path, exist=ex) - if ((ex) .and. (.not. config%smd_default)) then - call move_line(config%database//"/"//config%smd_param_path, config%smd_param_path) - else - inquire(file=home//config%smd_param_path, exist=ex) - if (ex) then - call move_line(home//config%smd_param_path, config%smd_param_path) + + inquire(file=config%smd_param_path, exist=ex) + if (.not. ex) then + inquire(file=config%database//"/"//config%smd_param_path, exist=ex) + if ((ex) .and. (.not. config%smd_default)) then + call move_line(config%database//"/"//config%smd_param_path, config%smd_param_path) else - Call fatal_error(error, "No smd Parameter File for CPCM-X found.& - &You can skip this check and use default parameters with the default flag.") + inquire(file=home//config%smd_param_path, exist=ex) + if (ex) then + call move_line(home//config%smd_param_path, config%smd_param_path) + else + Call fatal_error(error, "No smd Parameter File for CPCM-X found.& + &You can skip this check and use default parameters with the default flag.") + end if end if end if - + if ((.not.(allocated(config%input))) .AND. (.not. (allocated(config%smd_solvent)))) then if (.not.allocated(error)) then call help(output_unit) diff --git a/src/data.f90 b/src/data.f90 index d4f0434..4694399 100644 --- a/src/data.f90 +++ b/src/data.f90 @@ -17,6 +17,8 @@ module data use mctc_env, only: wp use mctc_io, only: to_number + use ieee_arithmetic, only: ieee_value, ieee_positive_inf + use mctc_env, only: error_type, fatal_error private public :: AtomicMass,solvent_name,minnesota_eps,density @@ -460,11 +462,14 @@ function density(solvent) end function density !> Get default dielectric constant from Minnesota Solvation Database - function minnesota_eps(solvent) result(epsilon) + function minnesota_eps(solvent,error) result(epsilon) character(len=*), intent(in) :: solvent + type(error_type), allocatable :: error real(wp):: epsilon select case(solvent) + case('infinity','inf') + epsilon=ieee_value(epsilon,ieee_positive_inf) case('2methylpyridine') epsilon=9.9533_wp case('4methyl2pentanone') @@ -677,6 +682,8 @@ function minnesota_eps(solvent) result(epsilon) epsilon=9.8629 case('methanol') epsilon=32.613 + case default + Call fatal_error(error,'epsilon_water: unknown solvent '//solvent) end select end function minnesota_eps diff --git a/src/initialize.f90 b/src/initialize.f90 index 48db5c7..59edb50 100644 --- a/src/initialize.f90 +++ b/src/initialize.f90 @@ -149,11 +149,17 @@ subroutine read_cosmo(compound,elements,ident,xyz,charges,area,pot,volume,c_ener end do ! write(*,*) elements rewind(1) - do while (line .NE. "area=") + do while (index(line,"area=") .EQ. 0) read(1,*) line end do - read(1,*) line, volume + read(1,*,iostat=io_error) line, volume + + if ((io_error .ne. 0) .and. (index(database,'xtb') .eq. 0)) then + write(output_unit,'(5x,a, t20, a)') & + "[WARNING]", "Could not read volume from "//compound//"." + volume=100.0_wp + end if INQUIRE(file=filen(:len(filen)-6)//".energy",exist=exists) if (exists) then diff --git a/src/qc_calc.f90 b/src/qc_calc.f90 index 7045bd0..13b1855 100644 --- a/src/qc_calc.f90 +++ b/src/qc_calc.f90 @@ -31,10 +31,93 @@ module qc_calc module procedure :: turbomole module procedure :: orca module procedure :: gtb + module procedure :: xtb end interface qc_cal contains + !> turbomole subroutine - needs control file for gas phase calculation and coord file in + subroutine xtb(solvent, level, error) + !> Dielectric Constant for COSMO Calculation + character(len=*), intent(in) :: solvent + !> Error Handling + type(error_type), intent(out), allocatable :: error + !> xtb level used + character(len=*), intent(in) :: level + + !> File handling + logical :: ex + integer :: io_error + + !> Charge and multiplicity of molecule (from control file) + integer :: charge, multi + !> Necessary for reading gas phase energy. + character(len=200) :: line + character(len=:), allocatable :: xtb_bin + integer :: lines, i + real(wp) :: E_gas + + charge=0 + multi=0 + + xtb_bin='xtb_dev' + + write(output_unit,'(a)') "" + write(output_unit,'(10x,a)') & + !< < < < < < < < < < < < < > > > > > > > > > > > > >! + " ------------------------------------------------- ",& + "| XTB Driver |",& + " ------------------------------------------------- " + !< < < < < < < < < < < < < > > > > > > > > > > > > >! + write(output_unit,'(a)') "" + io_error=0 + + INQUIRE(file='coord', exist=ex) + if (.not. ex) then + Call fatal_error(error,'There is no coord file in the working directory.') + write(output_unit,'(a)') "" + return + end if + + Call execute_command_line(xtb_bin//" coord --gfn "//level//" --norestart > gas.out 2>error", WAIT=.true.) + + write(output_unit,'(5x, A)') & + "Done! Gas phase calculation terminated normally.", & + "" + + io_error=0 + open(11, file="gas.out", status="OLD") + if (io_error .ne. 0) then + Call fatal_error(error,'Error while reading the gas phase energy.') + return + end if + io_error=0 + do while (.TRUE.) + read(11,'(a)',iostat=io_error) line + if (io_error .ne. 0) then + Call fatal_error(error,'Could not find gas phase energy in gas.out.') + return + end if + if (index(line,'TOTAL ENERGY') .ne. 0) exit + end do + + read(line(index(line,'TOTAL ENERGY',back=.true.)+13:),*) E_gas + close(11) + open(11,file="gas.energy") + write(11,*) E_gas + close(11) + + Call execute_command_line(xtb_bin//" coord --gfn "//level//" --cosmo "//solvent//" --norestart & + &> solv.out 2>error", WAIT=.true.) + + write(output_unit,'(5x, A)') & + "Done! Solvent phase calculation terminated normally.", & + "" + + call rename('xtb.cosmo','solute.cosmo',io_error) + + end subroutine xtb + subroutine gtb(damp,scale,error) !> Damping for SCF @@ -482,7 +565,7 @@ subroutine turbomole(epsilon, cosmo_out, error, isodens, solvent) charge=0 multi=0 - if (epsilon .lt. 0) epsilon=minnesota_eps(solvent) + if (epsilon .lt. 0) epsilon=minnesota_eps(solvent,error) write(output_unit,'(a)') "" write(output_unit,'(10x,a)') & From 9b6aadb2e64c86d5f2544d25732f5da813ce5d8a Mon Sep 17 00:00:00 2001 From: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com> Date: Mon, 23 Jan 2023 14:52:55 +0100 Subject: [PATCH 02/15] Started library refactor. Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com> --- app/main.f90 | 206 ++++++++++++++++---------------- src/cpxcalc.f90 | 291 +++++++++++++++++++++++++++++++++++++++++++++ src/crs.f90 | 133 +++++++-------------- src/data.f90 | 2 + src/initialize.f90 | 179 ++++++++++++++++++++++------ src/meson.build | 2 + src/sigma_av.f90 | 4 +- src/smd.f90 | 14 ++- src/sort.f90 | 42 ++++++- src/type.f90 | 67 +++++++++++ 10 files changed, 700 insertions(+), 240 deletions(-) create mode 100644 src/cpxcalc.f90 create mode 100644 src/type.f90 diff --git a/app/main.f90 b/app/main.f90 index ee9bcec..e1e7a24 100644 --- a/app/main.f90 +++ b/app/main.f90 @@ -30,11 +30,14 @@ program CPCMX use qc_calc, only: qc_cal, orcatocosmo use mctc_env, only : wp, get_argument, fatal_error, error_type use crs_timer, only: timer_type, format_time + use type, only: parameter_type + use cpxcalc, only: calculation_type use, intrinsic :: iso_fortran_env, only : output_unit, error_unit, input_unit use sdm implicit none character(len=*), parameter :: prog_name = "cpx" integer :: oh_sol, nh_sol, near_sol + type(calculation_type) :: calc real(wp), dimension(:), allocatable :: solute_su, solute_area, solute_sv, solute_sv0,solvent_pot,solute_pot real(wp), dimension(:), allocatable :: solvent_su, solvent_area, solvent_sv, solvent_sv0, solute_svt, solvent_svt real(wp), dimension(:), allocatable :: sol_pot, solv_pot @@ -44,6 +47,8 @@ program CPCMX logical, dimension(:), allocatable :: solute_rings real(wp), dimension(3,0:50) :: solvent_sigma3, solute_sigma3 character(20) :: solvent, solute + logical :: ex + integer :: ioerror real(wp), allocatable :: isodens_rad(:) @@ -59,6 +64,7 @@ program CPCMX type(timer_type) :: timer type(configuration_type) :: config + type(parameter_type) :: parameter type(error_type), allocatable :: error @@ -72,7 +78,7 @@ program CPCMX Call get_arguments(config,error) Call check_error(error) Call echo_init(config) - Call initialize_param(config%sac_param_path,config%model,r_cav,disp_con,config%csm_solvent,error) + Call initialize_param(config%sac_param_path,calc%param,error) Call check_error(error) if (config%ML) then Call init_pr @@ -128,19 +134,18 @@ program CPCMX " ------------------------------------------------- ", & "" write(output_unit,'(5x,a)') "Reading COSMO data." - Call read_cosmo(config%csm_solvent,solvent_elements,solvent_ident,solvent_xyz,solvent_su,& - &solvent_area,solvent_pot,solvent_volume,solvent_energy,solvat_xyz,config%database) - Call read_cosmo(config%csm_solute,solute_elements,solute_ident, solute_xyz, solute_su,& - &solute_area,solute_pot,solute_volume,solute_energy,solat_xyz,config%database) + Call read_cosmo(config%csm_solvent,calc%solvent,config%database,error) + call check_error(error) + Call read_cosmo(config%csm_solute,calc%solute,config%database,error) + call check_error(error) !! ------------------------------------------------------------------------------------ !! Sigma Charge Averaging and creating of a single Sigma Profile for Solute and Solvent !! ------------------------------------------------------------------------------------ write(output_unit,'(5x,a)') "Creating Sigma Profile from COSMO data." - Call average_charge(param(1), solvent_xyz,solvent_su,solvent_area,solvent_sv) - Call average_charge(param(1), solute_xyz, solute_su, solute_area, solute_sv) - Call single_sigma(solvent_sv,solvent_area,solvent_sigma,"solvent") - Call single_sigma(solute_sv,solute_area,solute_sigma,"solute") + Call calc%average_charge(error) + call check_error(error) + Call calc%sigma(.true.) Call timer%pop() !! ------------------------------------------------------------------------------------ !! Determination of HB Grouping and marking of Atom that are able to form HBs. @@ -149,12 +154,7 @@ program CPCMX if ((config%ML) .OR. (.NOT. config%model .EQ. "sac")) then Call timer%push("bondings") write(output_unit,'(5x,a)') "Determine Ring atoms and HB groups." - Call det_bonds(solute_ident,solat_xyz,solute_elements,solute_bonds,oh_sol,nh_sol) - Call hb_grouping(solute_ident,solute_elements,solute_bonds,solute_hb) - Call det_bonds(solvent_ident,solvat_xyz,solvent_elements,solvent_bonds) - Call hb_grouping(solvent_ident,solvent_elements,solvent_bonds,solvent_hb) - - Call det_rings(solute_ident,solute_bonds,solute_rings,near_sol) + Call calc%init_bonding() Call timer%pop() end if @@ -164,10 +164,7 @@ program CPCMX if (.NOT. (config%model .EQ. "sac")) then Call timer%push("sigma_split") - Call split_sigma(solvent_sv,solvent_area,solvent_hb,solvent_ident,solvent_elements,& - &solvent_sigma3,"solvent") - Call split_sigma(solute_sv,solute_area,solute_hb,solute_ident,solute_elements,& - &solute_sigma3,"solute") + Call calc%split_sigma(.true.) Call timer%pop() end if @@ -182,86 +179,94 @@ program CPCMX !! ------------------------------------------------------------------------------------ - !! Choice of the different post COSMO Models (sac,sac2010,sac2013,CPCM-RS) - !! CPCM-RS is currently the only recommended Model. + !! Choice of the different post COSMO Models (sac,sac2010,sac2013,CPCM-X) + !! CPCM-X is currently the only recommended Model (and since the refactor the only working one). !! ------------------------------------------------------------------------------------ - select case (trim(config%model)) - case ("sac") - !Calculation of the Gas Phase (ideal gas --> ideal conductor) - Call sac_gas(solute_energy,id_scr,solute_area,solute_sv,solute_su,solute_pot) - !Calculation of the Solvent Phase (ideal conductor --> real solution) - Call sac_2005(solvent_sigma,solute_sigma,solvent_volume,solute_volume,config%z1,config%z2) - !Calculation of NES contributions (real gas --> ideal gas?) - if (config%ML) Call pr2018(solute_area,solute_elements,solute_ident,oh_sol,nh_sol,near_sol) - - allocate (int_ident(maxval(solute_ident))) - do i=1,maxval(solute_ident) - int_ident(i)=i - end do - - Call calculate_cds(int_ident,solute_elements,solat_xyz,config%probe,& - &config%smd_solvent,config%smd_param_path,config%smd_default) - - case("sac2010") - - Call sac_gas(solute_energy,id_scr,solute_area,solute_sv,solute_su,solute_pot) - Call sac_2010(solvent_sigma3,solute_sigma3,solvent_volume,solute_volume) - if (config%ML) Call pr2018(solute_area,solute_elements,solute_ident,oh_sol,nh_sol,near_sol) - - allocate (int_ident(maxval(solute_ident))) - do i=1,maxval(solute_ident) - int_ident(i)=i - end do - - Call calculate_cds(int_ident,solute_elements,solat_xyz,config%probe,& - &config%smd_solvent,config%smd_param_path,config%smd_default) + !select case (trim(config%model)) + ! case ("sac") + ! !Calculation of the Gas Phase (ideal gas --> ideal conductor) + ! Call sac_gas(solute_energy,id_scr,solute_area,solute_sv,solute_su,solute_pot) + ! !Calculation of the Solvent Phase (ideal conductor --> real solution) + ! Call sac_2005(solvent_sigma,solute_sigma,solvent_volume,solute_volume,config%z1,config%z2) + ! !Calculation of NES contributions (real gas --> ideal gas?) + ! if (config%ML) Call pr2018(solute_area,solute_elements,solute_ident,oh_sol,nh_sol,near_sol) + ! + ! allocate (int_ident(maxval(solute_ident))) + ! do i=1,maxval(solute_ident) + ! int_ident(i)=i + ! end do + ! + ! Call calculate_cds(int_ident,solute_elements,solat_xyz,config%probe,& + ! &config%smd_solvent,config%smd_param_path,config%smd_default) + ! + ! case("sac2010") + ! + ! Call sac_gas(solute_energy,id_scr,solute_area,solute_sv,solute_su,solute_pot) + ! Call sac_2010(solvent_sigma3,solute_sigma3,solvent_volume,solute_volume) + ! if (config%ML) Call pr2018(solute_area,solute_elements,solute_ident,oh_sol,nh_sol,near_sol) + ! + ! allocate (int_ident(maxval(solute_ident))) + ! do i=1,maxval(solute_ident) + ! int_ident(i)=i + ! end do + ! + ! Call calculate_cds(int_ident,solute_elements,solat_xyz,config%probe,& + ! &config%smd_solvent,config%smd_param_path,config%smd_default) !! ------------------------------------------------------------------------------------ !! The SAC 2013 Routine is not fully implemented and not supported anymore !! ------------------------------------------------------------------------------------ - ! case("sac2013") - - ! Call sac_gas(solute_energy,id_scr,solute_area,solute_sv,solute_su,solute_pot) - ! Call sac2013_disp(trim(solvent),solvent_bonds,solvent_ident,solvent_elements,disp_con,sac_disp(1)) - ! Call sac2013_disp(trim(solute),solute_bonds,solute_ident,solute_elements,disp_con,sac_disp(2)) - ! Call sac_2013(solvent_sigma3,solute_sigma3,solvent_volume,solute_volume,sac_disp) - ! Call pr2018(solute_area,solute_elements,solute_ident,oh_sol,nh_sol,near_sol) - case ("crs") + ! case("sac2013") + ! + ! Call sac_gas(solute_energy,id_scr,solute_area,solute_sv,solute_su,solute_pot) + ! Call sac2013_disp(trim(solvent),solvent_bonds,solvent_ident,solvent_elements,disp_con,sac_disp(1)) + ! Call sac2013_disp(trim(solute),solute_bonds,solute_ident,solute_elements,disp_con,sac_disp(2)) + ! Call sac_2013(solvent_sigma3,solute_sigma3,solvent_volume,solute_volume,sac_disp) + ! Call pr2018(solute_area,solute_elements,solute_ident,oh_sol,nh_sol,near_sol) + ! case ("crs") !! CPCM-RS calculation starts here !! - ! Calculate sv0,svt for CPCM-RS - - Call average_charge(param(1)*2.0_wp, solvent_xyz,solvent_su,solvent_area,solvent_sv0) - Call ortho_charge(solvent_sv,solvent_sv0,solvent_svt) - Call average_charge(param(1)*2.0_wp, solute_xyz, solute_su, solute_area, solute_sv0) - Call ortho_charge(solute_sv,solute_sv0,solute_svt) - - ! Calculation of Gas Phase energies - write(output_unit,'(5x,a)') "Calculating Gas Phase Energies.", & + ! Calculation of Solvent Phase energies + write(output_unit,'(5x,a)') "Calculating Solvent Phase Energies.", & "" - Call calcgas(solute_energy,id_scr,solute_area,solute_sv,solute_su,& - &solute_pot,solute_elements,solute_ident,disp_con, T,r_cav) + !> Read in gas phase energy + open(1,file="gas.energy",iostat=ioerror) + read(1,*,iostat=ioerror) calc%solute%energy_gas + if (ioerror .NE. 0) Call fatal_error(error,"Problem while reading energies (check gas.energy file).") + Call check_error(error) - Call state_correction(density(config%smd_solvent),AtomicMass(solvent_elements),config%T,dG_state) - - ! Computation of CPCM-RS equations (here may be something wrong atm) - Call timer%push("solv") - Call compute_solvent(solv_pot,solvent_sv,solvent_svt,solvent_area,T,500,0.0001,solvent_ident,solvent_hb) - Call timer%pop() - Call timer%push("solu") - Call compute_solute(sol_pot,solv_pot,solute_sv,solute_svt,solvent_sv,& - &solvent_svt,solute_area,solvent_area,T,chem_pot_sol,solute_ident,solvent_ident,solute_elements,solvent_hb) + Call timer%push("calc") + Call calc%solv("crs",error,T=298.15_wp,max_cycle=500,conv_crit=0.0001_wp) + Call check_error(error) + call calc%state_correction(density(config%smd_solvent),AtomicMass(calc%solvent%element),config%T) Call timer%pop() - allocate (int_ident(maxval(solute_ident))) - do i=1,maxval(solute_ident) - int_ident(i)=i - end do + + write(output_unit,'(10x,a)') & + " ------------------------------------------------- ",& + "| Gas Phase Results |",& + " ------------------------------------------------- ", & + "" + + write(output_unit,'(5x,a,t30,F15.8,2x,a)') & + "E_COSMO:", calc%solute%energy, "Eh", & + "E_COSMO+dE:", (calc%solute%energy+calc%dG_cc),"Eh", & + "E_gas:", calc%solute%energy,"Eh", & + "E_COSMO-E_gas", (calc%id_scr-calc%solute%energy),"Eh", & + "E_COSMO-E_gas+dE:", (calc%id_scr-calc%solute%energy+calc%dG_cc),"Eh", & + "Averaging corr dE:", calc%dG_cc,"Eh", & + "thermostatic correction: ", calc%param%eta*R*jtokcal*T, "Eh", & + "Area:", sum(calc%solute%area), "Å" + write(output_unit,'(5x,a,t30,F15.8,2x,a)') & + "Solvent density:", density(config%smd_solvent), "g/l", & + "Solvent atomic mass:", AtomicMass(calc%solvent%element), "a.u.", & + "State correction", calc%dG_ss, "Eh", & + "" Call timer%push("cds") if (config%isodens) then - Call get_isodens_radii(solute_xyz,solute_ident,solat_xyz,isodens_rad) + Call get_isodens_radii(calc%solute%xyz,calc%solute%id,calc%solute%atom_xyz,isodens_rad) write(output_unit,'(10x,a)') & " ------------------------------------------------- ",& "| Isodensity Radii |",& @@ -277,20 +282,15 @@ program CPCMX i, isodens_rad(i) end do write(output_unit,'(a)') "" - Call calculate_cds(int_ident,solute_elements,solat_xyz,config%probe,& + Call calc%cds(config%probe,& &config%smd_solvent,config%smd_param_path,isodens_rad) else - Call calculate_cds(int_ident,solute_elements,solat_xyz,config%probe,& + Call calc%cds(config%probe,& &config%smd_solvent,config%smd_param_path,config%smd_default) end if Call timer%pop() - !> Additional effective ring correction - dG_res=chem_pot_sol+param(9)*near_sol - dG_shift=dG_shift*sum(solute_su(:)*solute_area(:)) - - - end select + !end select write(output_unit,'(10x,a)') & " ------------------------------------------------- ",& @@ -307,18 +307,18 @@ program CPCMX write(output_unit,'(5x,a,t55,a,t66,a)') & "Free Energy contributions:", "[Eh]", " [kcal/mol]" write(output_unit,'(5x,a,t50,E13.5,t65,F10.5)') & - "Ideal State (dG_is):", dG_is/autokcal, dG_is, & - "Averaging correction (dG_cc):", dG_cc/autokcal, dG_cc, & - "restoring free energy (dG_res):", dG_res/autokcal, dG_res, & - "Resulting chemical potential in mixture:", (dG_is+dG_cc+dG_res)/autokcal,& - & dG_is+dG_cc+dG_res, & - "SMD Contribution (dG_CDS):", dG_disp/autokcal, dG_disp, & - "Standard state correction:", dG_state/autokcal, dG_state, & - "Systematic empirical shift (dG_shift)", dG_shift/autokcal, dG_shift + "Ideal State (dG_is):", calc%dG_is, calc%dG_is*autokcal, & + "Averaging correction (dG_cc):", calc%dG_cc, calc%dG_cc*autokcal, & + "restoring free energy (dG_res):", calc%dG_res, calc%dG_res*autokcal, & + "Resulting chemical potential in mixture:", & + &calc%dG_is+calc%dG_cc+calc%dG_res, & + &(calc%dG_is+calc%dG_cc+calc%dG_res)*autokcal, & + "SMD Contribution (dG_CDS):", calc%dG_smd, calc%dG_smd*autokcal, & + "Standard state correction:", calc%dG_ss, calc%dG_ss*autokcal, & + "Systematic empirical shift (dG_shift)", calc%dG_shift, calc%dG_shift*autokcal write(output_unit,'(4x,a)') repeat('-',73) write(output_unit,'(5x,a,t50,E13.5,t65,F10.5)') & - "solvation free energy: ", (dG_is+dG_cc+dG_res+dG_disp+dG_shift+dG_state)& - &/autokcal, dG_is+dG_cc+dG_res+dG_disp+dG_shift+dG_state + "solvation free energy: ", calc%dG(), calc%dG()*autokcal write(output_unit,*) "" end if @@ -561,7 +561,7 @@ subroutine get_arguments(config, error) end if end if end if - + inquire(file=config%smd_param_path, exist=ex) if (.not. ex) then inquire(file=config%database//"/"//config%smd_param_path, exist=ex) diff --git a/src/cpxcalc.f90 b/src/cpxcalc.f90 new file mode 100644 index 0000000..dad10b1 --- /dev/null +++ b/src/cpxcalc.f90 @@ -0,0 +1,291 @@ +module cpxcalc + use mctc_env, only: wp + use type, only: molecule_data, parameter_type + + private + + public :: calculation_type + + !> COSMO calculation type + type calculation_type + ! COSMO solute type + type(molecule_data) :: solute + ! COSMO solvent type + type(molecule_data) :: solvent + !> Parameters + type(parameter_type) :: param + !> Temperature of the calculation + real(wp) :: T + !> Ideal Screening Energy + real(wp) :: id_scr + !> Maximum number of iterations + integer :: max_cycle + !> Convergence criterion + real(wp) :: conv_crit + !> Chemical potential of the solute in the solvent + real(wp) :: chem_pot_sol + + !> restoring free energy in Eh + real(wp) :: dG_res + !> averaging correction in Eh + real(wp) :: dG_cc + !> ideal state energy in Eh + real(wp) :: dG_is + !> SMD correction in Eh + real(wp) :: dG_smd + !> Standard State correction in Eh + real(wp) :: dG_ss + !> Empircal Shift in Eh + real(wp) :: dG_shift + + + contains + !> Total free energy in Eh + procedure :: dG + !> Avearge charge + procedure :: average_charge => average_charge + !> Calculate sigma profile + procedure :: sigma => calc_sigma + !> Setup bonding situation, hydrogen bond grouping and ring detection + procedure :: init_bonding + !> Split sigma profile depending on the bonding situation + procedure :: split_sigma => sigma_splitting + !> Calculate solvation energy + procedure :: solv => calculate_solvation + procedure :: cds_normal + procedure :: cds_isodens + !> Calculate CDS part of the energy (SMD) + generic :: cds => cds_normal, cds_isodens + !> Calculate the state correction + procedure :: state_correction => calculate_state_correction + + end type calculation_type + + + contains + + subroutine calculate_state_correction(self,density,mass,T) + use crs, only: state_correction + class(calculation_type), intent(inout) :: self + !> Density of the solvent + real(wp), intent(in) :: density + !> Molecular mass of the solvent + real(wp), intent(in) :: mass + !> Temperature of the calculation + real(wp), intent(in) :: T + + Call state_correction(density,mass,T,self%dG_ss) + end subroutine calculate_state_correction + + pure function dG(self) + class(calculation_type), intent(in) :: self + real(wp) :: dG + + !> sum(dG_res,dG_cc,dG_is,dG_smd,dG_ss,dG_shift) + dG=self%dG_res+self%dG_cc+self%dG_is+self%dG_smd+self%dG_ss+self%dG_shift + + end function dG + + subroutine cds_normal(self,probe,smd_solvent,smd_param_path,smd_default) + use sdm, only: calculate_cds + use sort, only: unique + class(calculation_type), intent(inout) :: self + !> Probe radius + real(wp), intent(in) :: probe + !> SMD solvent + character(len=*), intent(in) :: smd_solvent + !> SMD parameter path + character(len=*), intent(in) :: smd_param_path + !> Use default SMD parameters + logical, intent(in), optional :: smd_default + + + Call calculate_cds(unique(self%solute%id),self%solute%element,self%solute%atom_xyz,probe,smd_solvent,& + &smd_param_path,self%dG_smd,smd_default) + + + end subroutine cds_normal + + subroutine cds_isodens(self,probe,smd_solvent,smd_param_path,isodens_rad) + use sdm, only: calculate_cds + use sort, only: unique + class(calculation_type), intent(inout) :: self + !> Probe radius + real(wp), intent(in) :: probe + !> SMD solvent + character(len=*), intent(in) :: smd_solvent + !> SMD parameter path + character(len=*), intent(in) :: smd_param_path + !> Isodensity radius + real(wp), dimension(:), allocatable, intent(in) :: isodens_rad + + + Call calculate_cds(unique(self%solute%id),self%solute%element,self%solute%atom_xyz,probe,smd_solvent,& + &smd_param_path,self%dG_smd,isodens_rad) + + end subroutine cds_isodens + + subroutine calculate_solvation(self,model,error,T,max_cycle,conv_crit) + use mctc_env, only: error_type, fatal_error + use globals, only: autokcal + class(calculation_type), intent(inout) :: self + !> Model to use ("cpcmx,sac,sac2010") + character(len=*), intent(in) :: model + !> Error handling + type(error_type), intent(out), allocatable :: error + !> Temperature + real(wp), intent(in), optional :: T + !> Maximum number of iterations + integer, intent(in), optional :: max_cycle + !> Convergence criterion + real(wp), intent(in), optional :: conv_crit + + if (present(T)) then + self%T=T + else + self%T=298.15_wp + end if + + if (present(max_cycle)) then + self%max_cycle=max_cycle + else + self%max_cycle=500 + end if + + if (present(conv_crit)) then + self%conv_crit=conv_crit + else + self%conv_crit=1.0e-4_wp + end if + + select case(model) + case("cpcmx", "crs") + call calculate_cpcmx(self,error) + case("sac") + Call fatal_error(error, "SAC model is not implemented yet.") + return + case("sac2010") + Call fatal_error(error, "SAC2010 model is not implemented yet.") + return + case default + call fatal_error(error,"Unknown model: "//model) + return + end select + + self%dG_res=(self%chem_pot_sol+self%param%omega*self%solute%near)/autokcal + + end subroutine calculate_solvation + + subroutine calculate_cpcmx(self,error) + use mctc_env, only: error_type, fatal_error + use data, only: density, AtomicMass + use crs, only: calcgas, compute_solute, compute_solvent, state_correction + class(calculation_type), intent(inout) :: self + !> Error handling + type(error_type), intent(out), allocatable :: error + + Call calcgas(self%solute%energy,self%solute%energy_gas,self%id_scr,self%solute%area,self%solute%sv,& + &self%solute%su,self%solute%pot,self%solute%element,self%solute%id,self%T,self%param%eta,self%dG_is,self%dG_cc) + Call compute_solvent(self%param,self%solvent%poti,self%solvent%sv,self%solvent%svt,& + &self%solvent%area,self%T,self%max_cycle,self%conv_crit) + Call compute_solute(self%param,self%solute%poti,self%solvent%poti,self%solute%sv,self%solute%svt,& + &self%solvent%sv,self%solvent%svt,self%solute%area,self%solvent%area,self%T,self%chem_pot_sol) + + + end subroutine calculate_cpcmx + + subroutine sigma_splitting(self,writesigma) + use profile, only: split_sigma + class(calculation_type), intent(inout) :: self + logical, intent(in), optional :: writesigma + + logical :: sw + + if (present(writesigma)) then + sw=writesigma + else + sw=.false. + end if + + if (sw) then + call split_sigma(self%solvent%sv, self%solvent%area, self%solvent%hb_group,self%solvent%id& + &,self%solvent%element,self%solvent%sigma3, "solvent") + call split_sigma(self%solute%sv, self%solute%area, self%solute%hb_group,self%solute%id& + &,self%solute%element,self%solute%sigma3, "solute") + else + call split_sigma(self%solvent%sv, self%solvent%area, self%solvent%hb_group,self%solvent%id& + &,self%solvent%element,self%solvent%sigma3) + call split_sigma(self%solute%sv, self%solute%area, self%solute%hb_group,self%solute%id& + &,self%solute%element,self%solute%sigma3) + end if + + end subroutine sigma_splitting + + subroutine init_bonding(self) + use bonding, only: det_bonds, hb_grouping, det_rings + + class(calculation_type), intent(inout) :: self + + Call det_bonds(self%solute%id,self%solute%atom_xyz,self%solute%element,self%solute%is_bonded& + &,self%solute%noh,self%solute%nnh) + Call det_bonds(self%solvent%id,self%solvent%atom_xyz,self%solvent%element,self%solvent%is_bonded& + &,self%solvent%noh,self%solvent%nnh) + Call hb_grouping(self%solute%id,self%solute%element,self%solute%is_bonded,self%solute%hb_group) + Call hb_grouping(self%solvent%id,self%solvent%element,self%solvent%is_bonded,self%solvent%hb_group) + Call det_rings(self%solute%id,self%solute%is_bonded,self%solute%ring,self%solute%near) + + + end subroutine init_bonding + + subroutine average_charge(self, error) + use sigma_av, only: average_one_charge, ortho_charge + use mctc_env, only: error_type, fatal_error + + real(wp) :: rav + class(calculation_type), intent(inout) :: self + type(error_type), intent(out), allocatable :: error + + if (self%param%rav==0.0_wp) then + call fatal_error(error,"rav is zero") + return + end if + rav=self%param%rav + + call average_one_charge(rav, self%solvent%xyz,self%solvent%su,self%solvent%area,self%solvent%sv) + call average_one_charge(rav, self%solute%xyz, self%solute%su, self%solute%area, self%solute%sv) + call average_one_charge(rav*2.0_wp, self%solvent%xyz,self%solvent%su,self%solvent%area,self%solvent%sv0) + call average_one_charge(rav*2.0_wp, self%solute%xyz, self%solute%su, self%solute%area, self%solute%sv0) + Call ortho_charge(self%solvent%sv, self%solvent%sv0, self%solvent%svt) + Call ortho_charge(self%solute%sv, self%solute%sv0, self%solute%svt) + + end subroutine average_charge + + subroutine calc_sigma(self,writesigma) + use profile, only: single_sigma + + !> Calculation type + class(calculation_type), intent(inout) :: self + + !> Write output files for solvent and solute + logical, intent(in),optional :: writesigma + + logical :: sw + + if (present(writesigma)) then + sw=writesigma + else + sw=.false. + end if + + if (sw) then + call single_sigma(self%solvent%sv, self%solvent%area, self%solvent%sigma, "solvent") + call single_sigma(self%solute%sv, self%solute%area, self%solute%sigma, "solute") + else + call single_sigma(self%solvent%sv, self%solvent%area, self%solvent%sigma) + call single_sigma(self%solute%sv, self%solute%area, self%solute%sigma) + end if + + end subroutine calc_sigma + + +end module cpxcalc \ No newline at end of file diff --git a/src/crs.f90 b/src/crs.f90 index 4f5d828..2af90a9 100644 --- a/src/crs.f90 +++ b/src/crs.f90 @@ -23,28 +23,22 @@ module crs contains -subroutine calcgas(E_cosmo,id_scr,area,sv,su,pot,element,ident,disp_con, T,r_cav) +subroutine calcgas(E_cosmo,E_gas,id_scr,area,sv,su,pot,element,ident, T,eta,dE_is,dE_cc) use globals use element_dict real(wp), intent(out) :: id_scr - real(wp), intent(in) :: T, E_cosmo + real(wp), intent(in) :: T, E_cosmo, eta, E_gas real(wp),dimension(:),allocatable, intent(in) :: area, sv, su, pot + real(wp), intent(out) :: dE_is, dE_cc integer, allocatable, intent(in) :: ident(:) character(2), dimension(:), allocatable, intent(in) :: element - type(DICT_STRUCT), pointer, intent(in) :: disp_con, r_cav - !real(wp), dimension(10) :: param - type(DICT_DATA) :: disp!, r_c - real(wp) :: E_gas, dEreal, ediel, edielprime, vdW_gain, thermo, beta, avcorr + + real(wp) :: dEreal, ediel, edielprime, vdW_gain, thermo, beta, avcorr integer :: dummy1, ioerror, i !> Check if gas phase energy exists. logical :: ex - INQUIRE(file="gas.energy", exist=ex) - if (.not. ex) error stop "No gas.energy file found. Use TM keyword or manually set up the gas phase energy." - open(1,file="gas.energy") - read(1,*,iostat=ioerror) E_gas - if (ioerror .NE. 0) error stop "Problem while reading energies (check gas.energy file)." dEreal=(E_cosmo-E_gas) ediel=0 edielprime=0 @@ -55,17 +49,7 @@ subroutine calcgas(E_cosmo,id_scr,area,sv,su,pot,element,ident,disp_con, T,r_cav avcorr=(edielprime-ediel)/2.0_wp*0.8_wp dEreal=dEreal*autokcal id_scr=dEreal+avcorr*autokcal - thermo=param(10)*R*jtokcal*T - write(output_unit,'(5x,a,t30,F15.8,2x,a)') & - "E_COSMO:", E_cosmo, "Eh", & - "E_COSMO+dE:", (E_cosmo+avcorr),"Eh", & - "E_gas:", E_gas,"Eh", & - "E_COSMO-E_gas", (E_cosmo-E_gas),"Eh", & - "E_COSMO-E_gas+dE:", (E_cosmo-E_gas+avcorr),"Eh", & - "Ediel:", ediel/2,"Eh", & - "Averaging corr dE:", avcorr,"Eh", & - "thermostatic correction: ", thermo/autokcal, "Eh", & - "Area:", sum(area), "Å" + thermo=eta*R*jtokcal*T ! vdW Correction is replaced by the SMD Model. ! vdW_gain=0 @@ -78,46 +62,26 @@ subroutine calcgas(E_cosmo,id_scr,area,sv,su,pot,element,ident,disp_con, T,r_cav dG_is=dEreal-thermo dG_cc=avcorr*autokcal + dE_is=(dEreal-thermo)/autokcal + dE_cc=avcorr end subroutine calcgas -pure function E_dd(c_hb,alpha,f_corr,s_hb,sv1,svt1,sv2,svt2,ident,element,atom1,atom2,id2,ele2) - real(wp), intent(in) :: c_hb, alpha, f_corr,s_hb +pure function E_dd(c_hb,alpha,f_corr,s_hb,sv1,svt1,sv2,svt2) + real(wp), intent(in) :: c_hb + real(wp), intent(in) :: alpha + real(wp), intent(in) :: f_corr + real(wp), intent(in) :: s_hb + real(wp), intent(in) :: sv1, svt1, sv2, svt2 - character(2), dimension(:), intent(in) :: element - integer, dimension(:), intent(in) :: ident - character(2), dimension(:), intent(in),optional :: ele2 - integer, dimension(:), intent(in),optional :: id2 - ! LOCAL - character(2), dimension(:), allocatable :: element2 - real(wp), dimension(:), allocatable :: ident2 - integer, intent(in) :: atom1, atom2 real(wp) :: E_dd real(wp) :: svdo, svac real(wp) :: E_misfit, E_hb - !! Setting up optional parameters at the beginning - - ! if (present(id2)) then - ! allocate(ident2(size(id2))) - ! ident2(:)=id2(:) - ! else - ! allocate(ident2(size(ident))) - ! ident2(:)=ident(:) - ! end if - - ! if (present(ele2)) then - ! allocate(element2(size(ele2))) - ! element2(:)=ele2(:) - ! else - ! allocate(element2(size(element))) - ! element2=element(:) - ! end if - !! Set Acceptor and Donor svac=0 @@ -143,12 +107,11 @@ pure function E_dd(c_hb,alpha,f_corr,s_hb,sv1,svt1,sv2,svt2,ident,element,atom1, end function E_dd -subroutine iterate_solvent(pot_di,sv,svt,area,T,ident,element,edd) - use globals - !real(wp), dimension(10), intent(in) :: param +subroutine iterate_solvent(param,pot_di,sv,svt,area,T,edd) + use type, only: parameter_type + + type(parameter_type), intent(in) :: param real(wp), dimension(:), allocatable, intent(in) :: sv, svt, area - integer, allocatable, intent(in) :: ident(:) - character(2), dimension(:), allocatable, intent(in) :: element real(wp), dimension(:), allocatable, intent(inout) :: pot_di real(wp), intent(in) :: edd(:, :) real(wp), intent(in) :: T @@ -170,15 +133,14 @@ subroutine iterate_solvent(pot_di,sv,svt,area,T,ident,element,edd) end subroutine iterate_solvent -subroutine compute_solute(sol_pot,solv_pot,sv_sol,svt_sol,sv_solv,svt_solv,area_sol,area_solv,T,chem_pot_sol,& - &ident_sol,ident_solv,elem_sol,elem_solv) - use globals - !real(wp), dimension(10), intent(in) :: param +subroutine compute_solute(param,sol_pot,solv_pot,sv_sol,svt_sol,sv_solv,svt_solv,area_sol,area_solv,T,chem_pot_sol) + use globals, only: Jtokcal, R + use type, only: parameter_type + + type(parameter_type) :: param real(wp), intent(out) :: chem_pot_sol real(wp), dimension(:), allocatable, intent(in) :: sv_sol, svt_sol,sv_solv,svt_solv,area_solv,area_sol - integer, allocatable, intent(in), dimension(:) :: ident_sol, ident_solv real(wp), dimension(:), allocatable, intent(inout) :: solv_pot,sol_pot - character(2), dimension(:), allocatable, intent(in) :: elem_sol, elem_solv !real(wp), dimension(:), allocatable :: W_v real(wp), intent(in) :: T @@ -190,7 +152,7 @@ subroutine compute_solute(sol_pot,solv_pot,sv_sol,svt_sol,sv_solv,svt_solv,area_ write(output_unit,'(5x,a)') & "Calculate Solvent-Solute Interaction based on the converged Solvent Profile." !W_v(:)=0.0_wp - beta=(R*Jtokcal*T)/param(7) + beta=(R*Jtokcal*T)/param%aeff temppot=0.0_wp sol_pot(:)=0 !! For mixed solvent, mole fraction needs to be introduced in the following loop @@ -198,8 +160,7 @@ subroutine compute_solute(sol_pot,solv_pot,sv_sol,svt_sol,sv_solv,svt_solv,area_ do i=1,size(solv_pot) ! if (i .NE. j) then temppot=temppot+(area_solv(i)*exp((-E_dd& - &(param(5),param(3),param(4),param(6),sv_sol(j),svt_sol(j),sv_solv(i),svt_solv(i),ident_sol,elem_sol,& - j,i,ident_solv,elem_solv)& + &(param%chb,param%aprime,param%fcorr,param%shb,sv_sol(j),svt_sol(j),sv_solv(i),svt_solv(i))& &/beta)+solv_pot(i))) ! end if !W_v(j)=W_v(j)+area_solv(i) @@ -214,7 +175,7 @@ subroutine compute_solute(sol_pot,solv_pot,sv_sol,svt_sol,sv_solv,svt_solv,area_ ! write(*,*) area_sol(i), sol_pot(i), area_sol(i)*sol_pot(i) end do - chem_pot_sol=temppot*beta-(param(wp)*R*Jtokcal*T*log(sum(area_solv))) + chem_pot_sol=temppot*beta-(param%lambda*R*Jtokcal*T*log(sum(area_solv))) !write(*,*) chem_pot_sol temppot=0 do i=1,size(solv_pot) @@ -225,15 +186,15 @@ subroutine compute_solute(sol_pot,solv_pot,sv_sol,svt_sol,sv_solv,svt_solv,area_ "" end subroutine compute_solute -subroutine compute_solvent(pot_di,sv,svt,area,T,max_cycle,conv_crit,ident,element) - use globals, only : param, autokcal - !real(wp), dimension(10), intent(in) :: param +subroutine compute_solvent(param,pot_di,sv,svt,area,T,max_cycle,conv_crit) + use globals, only : autokcal + use type, only : parameter_type + + type(parameter_type), intent(in) :: param real(wp), dimension(:), allocatable :: sv, svt, area - integer, allocatable :: ident(:) real(wp), dimension(:), allocatable, intent(inout) :: pot_di - character(2), dimension(:), allocatable, intent(in) :: element real(wp), intent(in) :: T - real(4), intent(in) :: conv_crit + real(wp), intent(in) :: conv_crit integer, intent(in) :: max_cycle integer :: iter @@ -250,7 +211,7 @@ subroutine compute_solvent(pot_di,sv,svt,area,T,max_cycle,conv_crit,ident,elemen allocate(edd(size(pot_di),size(pot_di))) pot_di(:) = 0.0_wp iter = 0 - call calculate_edd(edd,sv,svt,T,ident,element) + call calculate_edd(param,edd,sv,svt,T) call new_broyden(mixer,max_cycle,size(pot_di),mixer_damping) do while (.not.converged) if (iter > 0) then @@ -259,7 +220,7 @@ subroutine compute_solvent(pot_di,sv,svt,area,T,max_cycle,conv_crit,ident,elemen end if iter=iter+1 call mixer%set(pot_di) - Call iterate_solvent(pot_di,sv,svt,area,T,ident,element,edd) + Call iterate_solvent(param,pot_di,sv,svt,area,T,edd) call mixer%diff(pot_di) converged = mixer%get_error() < conv_crit/autokcal if (iter >= max_cycle) exit @@ -272,30 +233,23 @@ subroutine compute_solvent(pot_di,sv,svt,area,T,max_cycle,conv_crit,ident,elemen end subroutine compute_solvent -subroutine calculate_edd(edd, sv, svt, T, ident, element) - use globals, only : R, Jtokcal, param +subroutine calculate_edd(param,edd, sv, svt, T) + use globals, only : R, Jtokcal + use type, only: parameter_type + type(parameter_type), intent(in) :: param real(wp), intent(inout) :: edd(:, :) real(wp), intent(in) :: sv(:), svt(:) - integer, intent(in) :: ident(:) - character(2), intent(in) :: element(:) real(wp), intent(in) :: T - real(wp) :: c_hb, alpha, f_corr, s_hb - integer :: i, j real(wp) :: temppot, beta - beta=(R*Jtokcal*T)/param(7) - - c_hb=param(5) - alpha=param(3) - f_corr=param(4) - s_hb=param(6) + beta=(R*Jtokcal*T)/param%aeff do j=1,size(sv) do i=1,size(sv) edd(i, j) = E_dd& - &(c_hb,alpha,f_corr,s_hb,sv(j),svt(j),sv(i),svt(i),ident,element,j,i)& + &(param%chb,param%aprime,param%fcorr,param%shb,sv(j),svt(j),sv(i),svt(i))& &/beta end do end do @@ -318,12 +272,7 @@ subroutine state_correction(density,mass,T,dG_state) V_m=(R*T)/100 - dG_state=-R*(Jtokcal)*T*log((density*V_m)/mass) - - write(output_unit,'(5x,a,t30,F13.8,2x,a)') & - "Solvent density:", density, "g/l", & - "Solvent atomic mass:", mass, "a.u.", & - "State correction", dG_state/autokcal, "Eh" + dG_state=(-R*(Jtokcal)*T*log((density*V_m)/mass))/autokcal end subroutine state_correction diff --git a/src/data.f90 b/src/data.f90 index 4694399..148e836 100644 --- a/src/data.f90 +++ b/src/data.f90 @@ -457,6 +457,8 @@ function density(solvent) density=880.0_wp case('methanol') density=792.0_wp + case default + density=998.0_wp end select end function density diff --git a/src/initialize.f90 b/src/initialize.f90 index 59edb50..c204219 100644 --- a/src/initialize.f90 +++ b/src/initialize.f90 @@ -19,18 +19,29 @@ module initialize_cosmo use, intrinsic :: iso_fortran_env, only : output_unit implicit none + private + + public :: read_cosmo, initialize_param, init_pr + + interface initialize_param + module procedure initialize_param_crs + module procedure initialize_param_def + end interface initialize_param + contains - subroutine read_cosmo(compound,elements,ident,xyz,charges,area,pot,volume,c_energy,atom_xyz,database) + + subroutine read_cosmo(compound,mol,database,error) use globals + use mctc_env, only : wp, error_type, fatal_error + use type, only: molecule_data + + type(molecule_data), intent(inout) :: mol + type(error_type), intent(out), allocatable :: error + character(*), intent(in) :: compound character(*), intent(in) :: database character(100) :: line, ld1,ld2, ld3, ld4, ld5, ld6,home character(:), allocatable :: filen - real(wp), dimension(:), allocatable,intent(out) :: charges,& - &area,pot - real(wp), dimension(:,:), allocatable, intent(out) :: xyz, atom_xyz - character(2), allocatable, dimension(:),intent(out) :: elements - real(wp), intent(out) :: volume, c_energy integer :: io_error, dummy1, num, ele_num real(wp) :: dummy3, dummy4, dummy5 integer, allocatable :: ident(:) @@ -58,21 +69,21 @@ subroutine read_cosmo(compound,elements,ident,xyz,charges,area,pot,volume,c_ener if (exists) then write(*,*) "No COSMO file in working directory, reading COSMO file from ", filen else - write(*,*) "No COSMO file in working directory or HOME directory for ", compound - stop + Call fatal_error(error,"No COSMO file in working directory or HOME directory for "// compound) + return end if else - write(*,*) "No COSMO file in working directory for", compound,"No Home directory to check." - stop + Call fatal_error(error,"No COSMO file in working directory for"// compound//". No Home directory to check.") + return end if end if open(1,file=trim(filen),iostat=io_error) if (io_error .NE. 0) then - write(*,*) "Problem while reading COSMO input. & - &Check your data." - stop + Call fatal_error(error,"Problem while reading COSMO input. & + &Check your data.") + return end if io_error=0 @@ -80,13 +91,13 @@ subroutine read_cosmo(compound,elements,ident,xyz,charges,area,pot,volume,c_ener read(1,*,iostat=io_error) line end do read(line,*) num - allocate(charges(num)) - allocate(ident(num)) - allocate(area(num)) - allocate(xyz(num,3)) - allocate(pot(num)) + allocate(mol%su(num)) + allocate(mol%id(num)) + allocate(mol%area(num)) + allocate(mol%xyz(num,3)) + allocate(mol%pot(num)) rewind(1) - ident(:)=0 + mol%id(:)=0 do while (line .NE. "$segment_information") read(1,*) line end do @@ -101,13 +112,13 @@ subroutine read_cosmo(compound,elements,ident,xyz,charges,area,pot,volume,c_ener else if (io_error .LT. 0) then exit else - read(1,*) dummy1,ident(num),xyz(num,1),xyz(num,2),& - &xyz(num,3),dummy3,area(num),charges(num),pot(num) + read(1,*) dummy1,mol%id(num),mol%xyz(num,1),mol%xyz(num,2),& + &mol%xyz(num,3),dummy3,mol%area(num),mol%su(num),mol%pot(num) ! charges(num)=anint(charges(num)*1000)/1000 - pot(num)=pot(num)*BtoA - xyz(num,1)=xyz(num,1)*btoa - xyz(num,2)=xyz(num,2)*btoa - xyz(num,3)=xyz(num,3)*btoa + mol%pot(num)=mol%pot(num)*BtoA + mol%xyz(num,1)=mol%xyz(num,1)*btoa + mol%xyz(num,2)=mol%xyz(num,2)*btoa + mol%xyz(num,3)=mol%xyz(num,3)*btoa num=num+1 end if end do @@ -126,8 +137,8 @@ subroutine read_cosmo(compound,elements,ident,xyz,charges,area,pot,volume,c_ener end if end do - allocate(elements(ele_num)) - allocate(atom_xyz(ele_num,3)) + allocate(mol%element(ele_num)) + allocate(mol%atom_xyz(ele_num,3)) rewind(1) do while (line .NE. "#atom") @@ -138,11 +149,11 @@ subroutine read_cosmo(compound,elements,ident,xyz,charges,area,pot,volume,c_ener read(1,'(A1)',advance='no',iostat=io_error) line if (line .NE. "$") then read(1,*) dummy1, dummy3, dummy4, dummy5, element - elements(dummy1)=to_lower(element) + mol%element(dummy1)=to_lower(element) !write(*,*) elements(dummy1) - atom_xyz(dummy1,1)=dummy3*btoa - atom_xyz(dummy1,2)=dummy4*btoa - atom_xyz(dummy1,3)=dummy5*btoa + mol%atom_xyz(dummy1,1)=dummy3*btoa + mol%atom_xyz(dummy1,2)=dummy4*btoa + mol%atom_xyz(dummy1,3)=dummy5*btoa else exit end if @@ -153,12 +164,12 @@ subroutine read_cosmo(compound,elements,ident,xyz,charges,area,pot,volume,c_ener read(1,*) line end do - read(1,*,iostat=io_error) line, volume + read(1,*,iostat=io_error) line, mol%volume if ((io_error .ne. 0) .and. (index(database,'xtb') .eq. 0)) then write(output_unit,'(5x,a, t20, a)') & "[WARNING]", "Could not read volume from "//compound//"." - volume=100.0_wp + mol%volume=100.0_wp end if INQUIRE(file=filen(:len(filen)-6)//".energy",exist=exists) @@ -166,7 +177,7 @@ subroutine read_cosmo(compound,elements,ident,xyz,charges,area,pot,volume,c_ener write(output_unit,'(5x,a)') "Reading energy for compound "//trim(compound)& &//" from "//filen(:len(filen)-6)//".energy" open(11,file=filen(:len(filen)-6)//".energy") - read(11,*) c_energy + read(11,*) mol%energy close(11) else rewind(1) @@ -174,14 +185,108 @@ subroutine read_cosmo(compound,elements,ident,xyz,charges,area,pot,volume,c_ener read(1,*) line end do read (1,*) - read (1,*) line,ld1,ld2,ld3,ld4,ld5,ld6,c_energy + read (1,*) line,ld1,ld2,ld3,ld4,ld5,ld6,mol%energy end if close(1) end subroutine read_cosmo - subroutine initialize_param(filename,model,r_cav,disp_con, solvent, error) + subroutine initialize_param_crs(filename,param, error) + use, intrinsic :: iso_fortran_env, only: output_unit, input_unit + use globals, only : configuration_type + use type, only: parameter_type + + + character(len=*), intent(in) :: filename + type(parameter_type), intent(out) :: param + logical :: g_exists + integer :: io_error + + !> Error Handling + type(error_type), allocatable :: error + + INQUIRE(file=filename, exist=g_exists) + if (.NOT. g_exists) then + Call fatal_error(error,"No Parameter File for CPCM-X found.") + return + else + open(input_unit,file=filename) + ! Setting global COSMO-RS Parameters from parameter file + + read(input_unit,*) param%rav + read(input_unit,*) param%aprime + read(input_unit,*) param%fcorr + read(input_unit,*) param%chb + read(input_unit,*) param%shb + read(input_unit,*) param%aeff + read(input_unit,*) param%lambda + read(input_unit,*) param%omega + read(input_unit,*) param%eta + read(input_unit,*) param%shift + end if + + Call setup_cov + + end subroutine initialize_param_crs + + subroutine setup_cov + use element_dict + use globals, only: cov_r + + type(DICT_DATA) :: data1 + + !Hard Coded Covalent Radii + + data1%param=0.31_wp + call dict_create(cov_r, 'h', data1) + data1%param=0.28_wp + call dict_add_key(cov_r, 'he', data1) + data1%param=1.28_wp + call dict_add_key(cov_r, 'li', data1) + data1%param=0.96_wp + call dict_add_key(cov_r, 'be', data1) + data1%param=0.84_wp + call dict_add_key(cov_r, 'b', data1) + data1%param=0.76_wp + call dict_add_key(cov_r, 'c', data1) + data1%param=0.71_wp + call dict_add_key(cov_r, 'n', data1) + data1%param=0.66_wp + call dict_add_key(cov_r, 'o', data1) + data1%param=0.57_wp + call dict_add_key(cov_r, 'f', data1) + data1%param=0.58_wp + call dict_add_key(cov_r, 'ne', data1) + data1%param=1.66_wp + call dict_add_key(cov_r, 'na', data1) + data1%param=1.41_wp + call dict_add_key(cov_r, 'mg', data1) + data1%param=1.21_wp + call dict_add_key(cov_r, 'al', data1) + data1%param=1.11_wp + call dict_add_key(cov_r, 'si', data1) + data1%param=1.07_wp + call dict_add_key(cov_r, 'p', data1) + data1%param=1.05_wp + call dict_add_key(cov_r, 's', data1) + data1%param=1.02_wp + call dict_add_key(cov_r, 'cl', data1) + data1%param=1.06_wp + call dict_add_key(cov_r, 'ar', data1) + data1%param=2.03_wp + call dict_add_key(cov_r, 'k', data1) + data1%param=1.76_wp + call dict_add_key(cov_r, 'ca', data1) + data1%param=1.70_wp + call dict_add_key(cov_r, 'sc', data1) + data1%param=1.60_wp + call dict_add_key(cov_r, 'ti', data1) + + end subroutine setup_cov + + + subroutine initialize_param_def(filename,model,r_cav,disp_con, solvent, error) use element_dict use, intrinsic :: iso_fortran_env, only: output_unit use globals, only: param, cov_r, dG_shift @@ -307,7 +412,7 @@ subroutine initialize_param(filename,model,r_cav,disp_con, solvent, error) data1%param=1.60_wp call dict_add_key(cov_r, 'ti', data1) - end subroutine initialize_param + end subroutine initialize_param_def subroutine init_pr use globals diff --git a/src/meson.build b/src/meson.build index 6befbe9..28cec12 100644 --- a/src/meson.build +++ b/src/meson.build @@ -16,6 +16,8 @@ srcs += files( 'ElementParameters.f90', + 'type.f90', + 'cpxcalc.f90', 'bonding.f90', 'broyden.f90', 'crs.f90', diff --git a/src/sigma_av.f90 b/src/sigma_av.f90 index a961dc6..1aee847 100644 --- a/src/sigma_av.f90 +++ b/src/sigma_av.f90 @@ -38,7 +38,7 @@ module sigma_av contains - subroutine average_charge (r_av, xyz, charges, area,av_charge) + subroutine average_one_charge (r_av, xyz, charges, area,av_charge) use globals implicit none real(wp), dimension(:), intent(in) :: charges, area @@ -70,7 +70,7 @@ subroutine average_charge (r_av, xyz, charges, area,av_charge) av_charge(i)=tmpcharge !write(*,*) av_charge(i) end do - end subroutine average_charge + end subroutine average_one_charge subroutine ortho_charge (v,v0,vt) diff --git a/src/smd.f90 b/src/smd.f90 index 54b6fe0..654cfb0 100644 --- a/src/smd.f90 +++ b/src/smd.f90 @@ -28,12 +28,12 @@ module sdm contains !> Example implementation to calculate surface area for a molecule input - subroutine calculate_cds_normal(species, symbols, coord, probe, solvent, path, default) + subroutine calculate_cds_normal(species, symbols, coord, probe, solvent, path, dG_cds,default) use mctc_env, only : wp use numsa, only : surface_integrator, new_surface_integrator, get_vdw_rad_smd, grid_size & & , get_vdw_rad_cosmo use smd, only: init_smd, smd_param, calc_surft, smd_surft, calc_cds, ascii_cds - use globals, only: dG_disp, BtoA + use globals, only: dG_disp, BtoA, autokcal !> Unique chemical species in the input structure, shape: [nat] integer, intent(in) :: species(:) !> Element symbol for each chemical species, shape: [nsp] @@ -43,6 +43,8 @@ subroutine calculate_cds_normal(species, symbols, coord, probe, solvent, path, d real(wp), allocatable :: coord_rev(:,:) !> Probe radius for surface area integration in Bohr real(wp), intent(in) :: probe + !> CDS Energy + real(wp), intent(out) :: dG_cds !> Accessible surface area in Bohr², shape: [nat] real(wp),allocatable :: surface(:) !> Derivative of surface area w.r.t. atomic displacements, shape: [3, nat, nat] @@ -107,14 +109,15 @@ subroutine calculate_cds_normal(species, symbols, coord, probe, solvent, path, d Call calc_surft(coord_rev,species,symbols,param,surft) Call calc_cds(surft,surface,cds,cds_sm) dG_disp= (sum(cds)+cds_sm)/1000 + dG_cds=dG_disp/autokcal end subroutine calculate_cds_normal -subroutine calculate_cds_isodens(species,symbols,coord,probe,solvent,path,rad) +subroutine calculate_cds_isodens(species,symbols,coord,probe,solvent,path,dG_cds,rad) ! subroutine calculate_cds_normal(species, symbols, coord, probe, solvent, path, default) use mctc_env, only : wp use numsa, only : surface_integrator, new_surface_integrator, grid_size use smd, only: init_smd, smd_param, calc_surft, smd_surft, calc_cds - use globals, only: dG_disp, BtoA + use globals, only: dG_disp, BtoA,autokcal !> Unique chemical species in the input structure, shape: [nat] integer, intent(in) :: species(:) !> Isodens Radii calculated by CPCM-X for by species, shape: [nat] @@ -126,6 +129,8 @@ subroutine calculate_cds_isodens(species,symbols,coord,probe,solvent,path,rad) real(wp), allocatable :: coord_rev(:,:) !> Probe radius for surface area integration in Bohr real(wp), intent(in) :: probe + !> CDS energy + real(wp), intent(out) :: dG_cds !> Accessible surface area in Bohr², shape: [nat] real(wp),allocatable :: surface(:) !> Derivative of surface area w.r.t. atomic displacements, shape: [3, nat, nat] @@ -182,6 +187,7 @@ subroutine calculate_cds_isodens(species,symbols,coord,probe,solvent,path,rad) Call calc_surft(coord_rev,species,symbols,param,surft) Call calc_cds(surft,surface,cds,cds_sm) dG_disp= (sum(cds)+cds_sm)/1000 + dG_cds=dG_disp/autokcal end subroutine calculate_cds_isodens diff --git a/src/sort.f90 b/src/sort.f90 index 86892b6..21baaab 100644 --- a/src/sort.f90 +++ b/src/sort.f90 @@ -20,6 +20,11 @@ MODULE sort private public :: unique, shell_sort + + interface unique + module procedure unique_char + module procedure unique_int + end interface unique CONTAINS @@ -50,7 +55,7 @@ SUBROUTINE Shell_Sort(a) END SUBROUTINE Shell_Sort -function unique(char_array) result(unique_array) +function unique_char(char_array) result(unique_array) !> Input Character Array character(len=*), allocatable, intent(in) :: char_array(:) !> Output unique array @@ -82,9 +87,42 @@ function unique(char_array) result(unique_array) unique_array(unique_size)=unique_element end do - end function unique +end function unique_char + + +function unique_int(int_array) result(unique_array) + !> Input Character Array + integer, allocatable, intent(in) :: int_array(:) + !> Output unique array + integer, allocatable:: unique_array(:) + + integer, allocatable :: tmp_array(:) + + integer :: unique_element + + integer :: unique_size, i, j + + unique_size=1 + + allocate(unique_array(unique_size)) + unique_array(1)=int_array(1) + do i=1,size(int_array) + unique_element=int_array(i) + if (any(unique_element .eq. unique_array)) cycle + allocate(tmp_array(unique_size)) + tmp_array=unique_array + deallocate(unique_array) + allocate(unique_array(unique_size+1)) + do j=1,unique_size + unique_array(j)=tmp_array(j) + end do + deallocate(tmp_array) + unique_size=unique_size+1 + unique_array(unique_size)=unique_element + end do +end function unique_int END MODULE sort diff --git a/src/type.f90 b/src/type.f90 new file mode 100644 index 0000000..2bde94b --- /dev/null +++ b/src/type.f90 @@ -0,0 +1,67 @@ +module type + use mctc_env, only: wp + implicit none + + private + + public :: parameter_type, molecule_data + !> CRS parameter type + type parameter_type + real(wp) :: rav + real(wp) :: aprime + real(wp) :: fcorr + real(wp) :: chb + real(wp) :: shb + real(wp) :: aeff + real(wp) :: lambda + real(wp) :: omega + real(wp) :: eta + real(wp) :: shift + end type parameter_type + + + + !> Molecule data type + type molecule_data + !> COSMO sigma shieldings + real(wp),dimension(:), allocatable :: su + !> COSMO sigma shieldings (averaged) + real(wp),dimension(:), allocatable :: sv, sv0, svt + !> Area of the COSMO surface segments + real(wp),dimension(:), allocatable :: area + !> COSMO surface segment coordinates + real(wp),dimension(:,:), allocatable :: xyz + !> Potential of COSMO surface segments + real(wp),dimension(:), allocatable :: pot + !> Interacting potential of COSMO surface segments + real(wp),dimension(:), allocatable :: poti + !> Identification of COSMO surface segments + integer, dimension(:), allocatable :: id + !> COSMO sigma profile + real(wp),dimension(:) :: sigma(0:50), sigma3(3,0:50) + !> Element type of the molecule atoms + character(len=2), dimension(:), allocatable :: element + !> Coordinates of the molecule atoms + real(wp), dimension(:,:), allocatable :: atom_xyz + !> Bonding situation + logical, dimension(:,:), allocatable :: is_bonded + !> Volume of the molecule + real(wp) :: volume + !> COSMO energy of the molecule + real(wp) :: energy + !> Gas phase energy of the molecule + real(wp) :: energy_gas + !> Number of OH Bonds + integer :: noh + !> Number of NH Bonds + integer :: nnh + !> Hydrogen bonding groups + character(len=2), allocatable, dimension(:) :: hb_group + !> Belongs the atom to an ring? + logical, dimension(:), allocatable :: ring + !> Number of effective ring atoms + integer :: near + end type molecule_data + + +end module type \ No newline at end of file From a28fa66ba78e78a9c52c7d87fe6f3db9cca3b65a Mon Sep 17 00:00:00 2001 From: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com> Date: Mon, 23 Jan 2023 18:10:42 +0100 Subject: [PATCH 03/15] Added internal parameters, more refactor. Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com> --- app/main.f90 | 89 +++++++++++++------------- src/cpxcalc.f90 | 19 +++++- src/defaultparameter.f90 | 132 +++++++++++++++++++++++++++++++++++++++ src/globals.f90 | 2 + src/initialize.f90 | 31 +++++++++ src/meson.build | 1 + src/smd.f90 | 82 ++++++++++++++++++++++++ src/type.f90 | 1 - 8 files changed, 309 insertions(+), 48 deletions(-) create mode 100644 src/defaultparameter.f90 diff --git a/app/main.f90 b/app/main.f90 index e1e7a24..00e131c 100644 --- a/app/main.f90 +++ b/app/main.f90 @@ -36,40 +36,22 @@ program CPCMX use sdm implicit none character(len=*), parameter :: prog_name = "cpx" - integer :: oh_sol, nh_sol, near_sol - type(calculation_type) :: calc - real(wp), dimension(:), allocatable :: solute_su, solute_area, solute_sv, solute_sv0,solvent_pot,solute_pot - real(wp), dimension(:), allocatable :: solvent_su, solvent_area, solvent_sv, solvent_sv0, solute_svt, solvent_svt - real(wp), dimension(:), allocatable :: sol_pot, solv_pot - real(wp), dimension(:,:), allocatable :: solvent_xyz, solute_xyz, solvat_xyz, solat_xyz, solat2 - character(2), dimension(:), allocatable :: solute_elements, solvent_elements, solute_hb, solvent_hb - logical, dimension(:,:), allocatable :: solute_bonds, solvent_bonds - logical, dimension(:), allocatable :: solute_rings - real(wp), dimension(3,0:50) :: solvent_sigma3, solute_sigma3 - character(20) :: solvent, solute logical :: ex integer :: ioerror real(wp), allocatable :: isodens_rad(:) + integer :: i - !> State Correction Energy - real(wp) :: dG_state - - real(wp) :: id_scr,gas_chem,chem_pot_sol, T, solute_volume, solvent_volume,& - &solute_energy, solvent_energy, solvent_sigma(0:50), solute_sigma(0:50),sac_disp(2) - integer :: sol_nat, i - integer, allocatable :: int_ident(:),solute_ident(:),solvent_ident(:) - real(wp), allocatable :: surface(:), dsdr(:,:,:) type(timer_type) :: timer + type(calculation_type) :: calc type(configuration_type) :: config type(parameter_type) :: parameter type(error_type), allocatable :: error - type(DICT_STRUCT), pointer :: r_cav, disp_con !! ------------------------------------------------------------ !! Read Command Line Arguments and set Parameters accordingly @@ -78,7 +60,11 @@ program CPCMX Call get_arguments(config,error) Call check_error(error) Call echo_init(config) - Call initialize_param(config%sac_param_path,calc%param,error) + if (config%internal) then + Call initialize_param(config%qc_calc,config%smd_solvent,calc,error) + else + Call initialize_param(config%sac_param_path,calc%param,error) + end if Call check_error(error) if (config%ML) then Call init_pr @@ -88,17 +74,16 @@ program CPCMX !! ---------------------------------------------------------------------------------- !! Read Sigma Profiles (--sigma) - Not the default case !! ---------------------------------------------------------------------------------- - T=config%T - SysTemp=T - if (config%sig_in) then - - write(*,*) "Reading Sigma Profile" - Call read_singlesig(solvent_sigma,config%csm_solvent,solvent_volume) - Call read_singlesig(solute_sigma,config%csm_solute,solute_volume) - - Call read_triplesig(solvent_sigma3,config%csm_solvent,solvent_volume) - Call read_triplesig(solute_sigma3,config%csm_solute,solute_volume) - else + SysTemp=config%T + !if (config%sig_in) then + ! + ! write(*,*) "Reading Sigma Profile" + ! Call read_singlesig(solvent_sigma,config%csm_solvent,solvent_volume) + ! Call read_singlesig(solute_sigma,config%csm_solute,solute_volume) + ! + ! Call read_triplesig(solvent_sigma3,config%csm_solvent,solvent_volume) + ! Call read_triplesig(solute_sigma3,config%csm_solute,solute_volume) + !else !! ---------------------------------------------------------------------------------- !! Creating COSMO Files with QC packages !! ---------------------------------------------------------------------------------- @@ -162,20 +147,20 @@ program CPCMX !! Creation of a splitted Sigma Profile, necessary for sac2010/sac2013 !! ------------------------------------------------------------------------------------ - if (.NOT. (config%model .EQ. "sac")) then - Call timer%push("sigma_split") - Call calc%split_sigma(.true.) - Call timer%pop() - end if + if (.NOT. (config%model .EQ. "sac")) then + Call timer%push("sigma_split") + Call calc%split_sigma(.true.) + Call timer%pop() + end if !! ------------------------------------------------------------------------------------ !! Exit here if you only want Sigma Profiles to be created !! ------------------------------------------------------------------------------------ - if (config%prof) then; - write(*,*) "Only Profile mode choosen, exiting." - stop - end if + if (config%prof) then; + write(*,*) "Only Profile mode choosen, exiting." + stop end if + !end if !! ------------------------------------------------------------------------------------ @@ -256,7 +241,7 @@ program CPCMX "E_COSMO-E_gas", (calc%id_scr-calc%solute%energy),"Eh", & "E_COSMO-E_gas+dE:", (calc%id_scr-calc%solute%energy+calc%dG_cc),"Eh", & "Averaging corr dE:", calc%dG_cc,"Eh", & - "thermostatic correction: ", calc%param%eta*R*jtokcal*T, "Eh", & + "thermostatic correction: ", calc%param%eta*R*jtokcal*config%T, "Eh", & "Area:", sum(calc%solute%area), "Å" write(output_unit,'(5x,a,t30,F15.8,2x,a)') & "Solvent density:", density(config%smd_solvent), "g/l", & @@ -277,7 +262,7 @@ program CPCMX "" write(output_unit,'(10x,a,t30,a)'), & "Atom Number:", "[A]" - do i=1,maxval(solute_ident) + do i=1,maxval(calc%solute%id) write(output_unit,'(10x,I0,t30,F4.2)'),& i, isodens_rad(i) end do @@ -285,8 +270,12 @@ program CPCMX Call calc%cds(config%probe,& &config%smd_solvent,config%smd_param_path,isodens_rad) else - Call calc%cds(config%probe,& - &config%smd_solvent,config%smd_param_path,config%smd_default) + if (allocated(calc%smd_param)) then + Call calc%cds(config%probe,config%smd_solvent) + else + Call calc%cds(config%probe,& + &config%smd_solvent,config%smd_param_path,config%smd_default) + end if end if Call timer%pop() @@ -506,6 +495,8 @@ subroutine get_arguments(config, error) ! case("--version") ! call version(output_unit) ! stop + case ("--internal") + config%internal=.true. case ("--inp", "--input") iarg=iarg+1 call get_argument(iarg,arg) @@ -874,6 +865,12 @@ end subroutine move_line subroutine echo_init(config) type(configuration_type) :: config + if (config%internal) then + config%smd_param_path="internal SMD parameter" + config%sac_param_path="internal CPCM-X parameter" + !config%csm_solvent="internal COSMO Database File" + end if + write(output_unit,'(10x,a)') & " ------------------------------------------------- ",& @@ -885,7 +882,7 @@ subroutine echo_init(config) "Configuration File used:", config%config_path write(output_unit,'(5x,a,t35,a)') & "SMD Parameter Path:", config%smd_param_path, & - "CRS Parameter Path:", config%sac_param_path, & + "CPCM-X Parameter Path:", config%sac_param_path, & "Solvent:", config%smd_solvent, & "Corresponding COSMO File:", config%csm_solvent diff --git a/src/cpxcalc.f90 b/src/cpxcalc.f90 index dad10b1..c9ee6c5 100644 --- a/src/cpxcalc.f90 +++ b/src/cpxcalc.f90 @@ -14,6 +14,8 @@ module cpxcalc type(molecule_data) :: solvent !> Parameters type(parameter_type) :: param + !> SMD Parameter file as string array + character(len=200), dimension(:), allocatable :: smd_param !> Temperature of the calculation real(wp) :: T !> Ideal Screening Energy @@ -54,8 +56,9 @@ module cpxcalc procedure :: solv => calculate_solvation procedure :: cds_normal procedure :: cds_isodens + procedure :: cds_default !> Calculate CDS part of the energy (SMD) - generic :: cds => cds_normal, cds_isodens + generic :: cds => cds_normal, cds_isodens, cds_default !> Calculate the state correction procedure :: state_correction => calculate_state_correction @@ -86,6 +89,20 @@ pure function dG(self) end function dG + subroutine cds_default(self,probe,smd_solvent) + use sdm, only: calculate_cds + use sort, only: unique + class(calculation_type), intent(inout) :: self + !> Probe radius + real(wp), intent(in) :: probe + !> SMD solvent + character(len=*), intent(in) :: smd_solvent + + + Call calculate_cds(unique(self%solute%id),self%solute%element,self%solute%atom_xyz,probe,smd_solvent,& + &self%dG_smd,self%smd_param) + end subroutine cds_default + subroutine cds_normal(self,probe,smd_solvent,smd_param_path,smd_default) use sdm, only: calculate_cds use sort, only: unique diff --git a/src/defaultparameter.f90 b/src/defaultparameter.f90 new file mode 100644 index 0000000..bfd2ebd --- /dev/null +++ b/src/defaultparameter.f90 @@ -0,0 +1,132 @@ +module defaultparameter +use mctc_env, only: wp +use type, only: parameter_type + +type(parameter_type), parameter :: xtb_water = parameter_type (& +&0.30880726_wp, & +&7540.06830745_wp, & +&-1.26119686_wp, & +&15813.08917624_wp, & +&0.00845974_wp, & +&16.58382447_wp, & +&-0.23040291_wp, & +&-0.13909842_wp, & +&-10.60951107_wp,& +&0.0_wp) + +type(parameter_type), parameter :: xtb_other = parameter_type (& +&0.53725564_wp, & +&1977.88495090_wp, & +&1.61721497_wp, & +&2664.61735599_wp, & +&0.00806820_wp, & +&57.11402448_wp, & +&-0.12356319_wp, & +&-0.08426734_wp, & +&-8.41974122_wp,& +&0.0_wp) + +character(len=200),dimension(41), parameter :: xtb_water_smd = [character(len=200) ::& +&"#Zk - This are the default Parmeters for SMD/H2O", & +&"H -77.70436564", & +&"C -44.32921125", & +&"N -25.97069034", & +&"O -50.70232515", & +&"F -6.43754644", & +&"Cl -36.05536752", & +&"Br -20.79864972", & +&"S -18.13699434", & +&"#Zkk Matrix", & +&"H 00.00 76.79778940 00.00 00.00 00.00", & +&"C 00.00 -1.94928804 00.00 00.00 00.00", & +&"O 00.00 12.35744639 00.00 165.85557924 12.23268205", & +&"N 00.00 -24.36906946 00.00 00.00 00.00", & +&"P 00.00 00.00 00.00 00.00 00.00", & +&"#rzkk Matrix", & +&"H 00.00 1.84000000 00.00 1.55000000 00.00 00.00 00.00 00.00 00.00 00.00", & +&"C 1.55000000 1.84000000 1.84000000 1.84000000 1.84000000 2.20000000 2.20000000 2.10000000 2.30000000 2.60000000", & +&"N 00.00 1.84000000 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & +&"O 00.00 1.33000000 1.50000000 1.80000000 00.00 2.10000000 00.00 00.00 00.00 00.00", & +&"F 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & +&"P 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & +&"S 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & +&"Cl 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & +&"Br 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & +&"I 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & +&"#drzkk Matrix", & +&"H 00.00 0.30000000 00.00 0.30000000 00.00 00.00 00.00 00.00 00.00 00.00", & +&"C 0.30000000 0.30000000 0.30000000 0.30000000 0.30000000 0.30000000 0.30000000 0.30000000 0.30000000 0.30000000", & +&"N 00.00 0.30000000 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & +&"O 00.00 0.10000000 0.30000000 0.30000000 0.30000000 00.00 00.00 00.00 00.00 00.00", & +&"F 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & +&"P 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & +&"S 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & +&"Cl 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & +&"Br 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & +&"I 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & +&"#NC3", & +&"33.62391370", & +&"1.22500000", & +&"0.06500000"] + +character(len=200),dimension(58), parameter :: xtb_other_smd = [character(len=200) ::& +&"#Zk", & +&"C -3.70891582", & +&"O 38.16986455", & +&"N 11.67657766", & +&"Cl -26.23511892", & +&"Br -19.44296237", & +&"S -15.85282828", & +&"H -5.61002654", & +&"P -31.18737493", & +&"#Zk2", & +&"C 8.80543594", & +&"O -2.68778654", & +&"#Zk3", & +&"C -5.80252796", & +&"O -87.53912863", & +&"#Zkk Matrix", & +&"H 00.00 -6.10646558 -72.27657574 00.00", & +&"C 00.00 -15.05405921 00.00 -16.54455408", & +&"O 00.00 -20.55673110 00.00 00.00", & +&"N 00.00 00.00 00.00 00.00", & +&"#Zkk2 Matrix", & +&"O 00.00 65.41437683 00.00", & +&"C 00.00 00.00 -2.81967860", & +&"N 00.00 -32.31978386 00.00", & +&"#Zkk3 Matrix", & +&"O -40.24403232 67.09645304", & +&"N 00.00 00.00", & +&"#rzkk Matrix", & +&"H 00.00 1.55100494 00.00 1.53632796 00.00 00.00 00.00 00.00 00.00 00.00", & +&"C 1.54582282 1.83993169 1.83959886 2.07175304 1.84000000 2.24400000 2.20000000 2.10000000 2.30000000 2.60000000", & +&"N 00.00 1.84000000 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & +&"O 00.00 1.33181762 1.50000000 1.80000000 00.00 2.10000000 00.00 00.00 00.00 00.00", & +&"F 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & +&"P 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & +&"S 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & +&"Cl 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & +&"Br 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & +&"I 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & +&"#drzkk Matrix", & +&"H 00.00 0.30023238 00.00 0.30023238 00.00 00.00 00.00 00.00 00.00 00.00", & +&"C 0.30023238 0.30023238 0.30023238 0.30023238 0.30023238 0.30023238 0.30023238 0.30023238 0.30023238 0.30023238", & +&"N 00.00 0.30023238 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & +&"O 00.00 0.11286083 0.30023238 0.30023238 0.30023238 00.00 00.00 00.00 00.00 00.00", & +&"F 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & +&"P 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & +&"S 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & +&"Cl 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & +&"Br 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & +&"I 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & +&"#NC3", & +&"00.00", & +&"1.22500000", & +&"0.06500000", & +&"#Solvent", & +&"0.08563085", & +&"-7.21289853", & +&"-14.52469035", & +&"-5.13736584"] + +end module defaultparameter \ No newline at end of file diff --git a/src/globals.f90 b/src/globals.f90 index 76870d4..5a1c3cc 100644 --- a/src/globals.f90 +++ b/src/globals.f90 @@ -54,6 +54,8 @@ module globals logical :: ML, sig_in, prof, smd_default, time, isodens character(len=:), allocatable :: model character(len=:), allocatable :: config_path + !> Use internal parameters + logical :: internal = .false. end type configuration_type contains diff --git a/src/initialize.f90 b/src/initialize.f90 index c204219..f4a2c33 100644 --- a/src/initialize.f90 +++ b/src/initialize.f90 @@ -26,6 +26,7 @@ module initialize_cosmo interface initialize_param module procedure initialize_param_crs module procedure initialize_param_def + module procedure load_param end interface initialize_param contains @@ -285,6 +286,36 @@ subroutine setup_cov end subroutine setup_cov + subroutine load_param(method,solvent,self,error) + use mctc_env, only: error_type, fatal_error, wp + use cpxcalc, only: calculation_type + use defaultparameter + + character(len=*), intent(in) :: method + character(len=*), intent(in) :: solvent + type(calculation_type), intent(out) :: self + type(error_type), allocatable :: error + + select case (method) + case ("xtb","xTB","XTB") + select case (solvent) + case default + self%param=xtb_other + allocate(self%smd_param(size(xtb_other_smd))) + self%smd_param=xtb_other_smd + case ("water","h2o") + self%param=xtb_water + allocate(self%smd_param(size(xtb_water_smd))) + self%smd_param=xtb_water_smd + end select + case default + Call fatal_error(error,"No internal parameter files for "//method//".") + return + end select + + Call setup_cov + + end subroutine load_param subroutine initialize_param_def(filename,model,r_cav,disp_con, solvent, error) use element_dict diff --git a/src/meson.build b/src/meson.build index 28cec12..c612d94 100644 --- a/src/meson.build +++ b/src/meson.build @@ -18,6 +18,7 @@ srcs += files( 'ElementParameters.f90', 'type.f90', 'cpxcalc.f90', + 'defaultparameter.f90', 'bonding.f90', 'broyden.f90', 'crs.f90', diff --git a/src/smd.f90 b/src/smd.f90 index 654cfb0..15f336f 100644 --- a/src/smd.f90 +++ b/src/smd.f90 @@ -23,10 +23,92 @@ module sdm interface calculate_cds module procedure :: calculate_cds_normal module procedure :: calculate_cds_isodens + module procedure :: calculate_cds_internal end interface calculate_cds contains + !> Calculate the CDS energy for a molecule input with internal SMD parameters + subroutine calculate_cds_internal(species, symbols, coord, probe, solvent, dG_cds,internal_smd) + use mctc_env, only : wp + use numsa, only : surface_integrator, new_surface_integrator, get_vdw_rad_smd, grid_size & + & , get_vdw_rad_cosmo + use smd, only: init_smd, smd_param, calc_surft, smd_surft, calc_cds, ascii_cds + use globals, only: dG_disp, BtoA, autokcal + use iso_fortran_env, only: output_unit + !> Unique chemical species in the input structure, shape: [nat] + integer, intent(in) :: species(:) + !> Element symbol for each chemical species, shape: [nsp] + character(len=*), intent(in) :: symbols(:) + !> Cartesian coordinates in Bohr, shape: [3, nat] + real(wp), intent(in) :: coord(:, :) + real(wp), allocatable :: coord_rev(:,:) + !> Probe radius for surface area integration in Bohr + real(wp), intent(in) :: probe + !> CDS Energy + real(wp), intent(out) :: dG_cds + !> Accessible surface area in Bohr², shape: [nat] + real(wp),allocatable :: surface(:) + !> Derivative of surface area w.r.t. atomic displacements, shape: [3, nat, nat] + real(wp),allocatable :: dsdr(:, :, :) + !> Using default SMD Parameters? + character(len=*), intent(in), dimension(:) :: internal_smd + !>Laufen + integer :: i, j + !> Read Env + integer :: dummy1,io_error + !> Parameter Path and Solvent Name + character(len=*) :: solvent + character(len=:), allocatable :: path + logical :: ex + real(wp),allocatable :: cds(:) + real(wp) :: cds_sm + + type(surface_integrator) :: sasa + type(smd_param) :: param + type(smd_surft) :: surft + real(wp), allocatable :: rad(:) + + allocate (surface(size(species))) + allocate (dsdr(3,size(species),size(species))) + allocate(coord_rev(3,size(species))) + + select case (solvent) + case ('water','Water','WATER','h2o','H2O','H2o') + path = 'smd_h2o' + case default + path = 'smd_ot' + end select + + !> Writing SMD Parameters to File + open(output_unit, file=path,status='unknown') + do i=1,size(internal_smd) + write(output_unit,'(a)') trim(internal_smd(i)) + end do + + do i=1,3 + do j=1,size(species) + coord_rev(i,j)=coord(j,i)*(1/BtoA) + end do + end do + + rad = get_vdw_rad_smd(symbols) + Call init_smd(param,solvent) + + if (param%alpha .lt. 0.43) then + rad(8)=rad(8)+1.8*(0.43-param%alpha) + end if + + call new_surface_integrator(sasa, species, rad, probe, grid_size(8)) + call sasa%get_surface(species, coord_rev, surface, dsdr) + Call calc_surft(coord_rev,species,symbols,param,surft) + Call calc_cds(surft,surface,cds,cds_sm) + dG_disp= (sum(cds)+cds_sm)/1000 + dG_cds=dG_disp/autokcal + close(output_unit) + + end subroutine calculate_cds_internal + !> Example implementation to calculate surface area for a molecule input subroutine calculate_cds_normal(species, symbols, coord, probe, solvent, path, dG_cds,default) use mctc_env, only : wp diff --git a/src/type.f90 b/src/type.f90 index 2bde94b..1fbd234 100644 --- a/src/type.f90 +++ b/src/type.f90 @@ -20,7 +20,6 @@ module type end type parameter_type - !> Molecule data type type molecule_data !> COSMO sigma shieldings From 0596c0ab171a7d24717c624a7a9657b489c7e7fc Mon Sep 17 00:00:00 2001 From: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com> Date: Thu, 26 Jan 2023 16:11:34 +0100 Subject: [PATCH 04/15] More refactor and setting up internal database for xTB. Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com> --- DB/xtb/2methylpyridine.fh | 499 ++++++++ DB/xtb/4methyl2pentanone.fh | 654 +++++++++++ DB/xtb/aceticacid.fh | 332 ++++++ DB/xtb/acetonitrile.fh | 271 +++++ DB/xtb/acetophenone.fh | 589 ++++++++++ DB/xtb/aniline.fh | 495 ++++++++ DB/xtb/anisole.fh | 560 +++++++++ DB/xtb/benzene.fh | 441 +++++++ DB/xtb/benzylalcohol.fh | 574 +++++++++ DB/xtb/bromobenzene.fh | 448 +++++++ DB/xtb/bromoethane.fh | 326 ++++++ DB/xtb/bromoform.fh | 252 ++++ DB/xtb/bromooctane.fh | 875 ++++++++++++++ DB/xtb/butanol.fh | 538 +++++++++ DB/xtb/butanone.fh | 474 ++++++++ DB/xtb/butylacetate.fh | 705 +++++++++++ DB/xtb/butylbenzene.fh | 816 +++++++++++++ DB/xtb/carbondisulfide.fh | 169 +++ DB/xtb/carbontet.fh | 221 ++++ DB/xtb/chlorobenzene.fh | 436 +++++++ DB/xtb/chloroform.fh | 232 ++++ DB/xtb/chlorohexane.fh | 681 +++++++++++ DB/xtb/cyclohexane.fh | 595 ++++++++++ DB/xtb/cyclohexanone.fh | 570 +++++++++ DB/xtb/decalin.fh | 861 ++++++++++++++ DB/xtb/decane.fh | 1051 +++++++++++++++++ DB/xtb/decanol.fh | 1104 ++++++++++++++++++ DB/xtb/dibromoethane.fh | 334 ++++++ DB/xtb/dibutylether.fh | 914 +++++++++++++++ DB/xtb/dichloroethane.fh | 315 +++++ DB/xtb/diethylether.fh | 537 +++++++++ DB/xtb/diisopropylether.fh | 709 +++++++++++ DB/xtb/dimethylacetamide.fh | 524 +++++++++ DB/xtb/dimethylformamide.fh | 441 +++++++ DB/xtb/dimethylpyridine.fh | 586 ++++++++++ DB/xtb/dimethylsulfoxide.fh | 388 +++++++ DB/xtb/dodecane.fh | 1239 ++++++++++++++++++++ DB/xtb/ethanol.fh | 353 ++++++ DB/xtb/ethoxybenzene.fh | 662 +++++++++++ DB/xtb/ethylacetate.fh | 504 ++++++++ DB/xtb/ethylbenzene.fh | 617 ++++++++++ DB/xtb/fluorobenzene.fh | 452 +++++++ DB/xtb/fluoroctane.fh | 886 ++++++++++++++ DB/xtb/heptane.fh | 770 ++++++++++++ DB/xtb/hexadecane.fh | 1604 +++++++++++++++++++++++++ DB/xtb/hexadecyliodide.fh | 1616 ++++++++++++++++++++++++++ DB/xtb/hexane.fh | 686 +++++++++++ DB/xtb/hexanol.fh | 723 ++++++++++++ DB/xtb/iodobenzene.fh | 448 +++++++ DB/xtb/isobutanol.fh | 530 +++++++++ DB/xtb/isooctane.fh | 806 +++++++++++++ DB/xtb/isopropanol.fh | 445 +++++++ DB/xtb/isopropylbenzene.fh | 694 +++++++++++ DB/xtb/isopropyltoluene.fh | 793 +++++++++++++ DB/xtb/mcresol.fh | 573 +++++++++ DB/xtb/mesitylene.fh | 709 +++++++++++ DB/xtb/methoxyethanol.fh | 489 ++++++++ DB/xtb/methylenechloride.fh | 232 ++++ DB/xtb/methylformamide.fh | 352 ++++++ DB/xtb/nitrobenzene.fh | 502 ++++++++ DB/xtb/nitroethane.fh | 388 +++++++ DB/xtb/nitromethane.fh | 309 +++++ DB/xtb/nonane.fh | 949 +++++++++++++++ DB/xtb/nonanol.fh | 1007 ++++++++++++++++ DB/xtb/octane.fh | 863 ++++++++++++++ DB/xtb/octanol.fh | 912 +++++++++++++++ DB/xtb/odichlorobenzene.fh | 442 +++++++ DB/xtb/onitrotoluene.fh | 576 +++++++++ DB/xtb/pentadecane.fh | 1509 ++++++++++++++++++++++++ DB/xtb/pentane.fh | 582 ++++++++++ DB/xtb/pentanol.fh | 638 ++++++++++ DB/xtb/perfluorobenzene.fh | 501 ++++++++ DB/xtb/phenylether.fh | 786 +++++++++++++ DB/xtb/propanol.fh | 447 +++++++ DB/xtb/pyridine.fh | 408 +++++++ DB/xtb/secbutanol.fh | 533 +++++++++ DB/xtb/secbutylbenzene.fh | 783 +++++++++++++ DB/xtb/tbutylbenzene.fh | 757 ++++++++++++ DB/xtb/tetrachloroethene.fh | 274 +++++ DB/xtb/tetrahydrofuran.fh | 468 ++++++++ DB/xtb/tetrahydrothiophenedioxide.fh | 535 +++++++++ DB/xtb/tetralin.fh | 721 ++++++++++++ DB/xtb/toluene.fh | 531 +++++++++ DB/xtb/tributylphosphate.fh | 1456 +++++++++++++++++++++++ DB/xtb/triethylamine.fh | 720 ++++++++++++ DB/xtb/trimethylbenzene.fh | 684 +++++++++++ DB/xtb/undecane.fh | 1139 ++++++++++++++++++ DB/xtb/water.fh | 170 +++ app/main.f90 | 10 +- src/cpxcalc.f90 | 3 +- src/crs.f90 | 28 +- src/defaultparameter.f90 | 132 --- src/globals.f90 | 19 + src/initialize.f90 | 93 +- src/internaldb.f90 | 944 +++++++++++++++ src/meson.build | 2 +- src/profile.f90 | 1 - 97 files changed, 56338 insertions(+), 184 deletions(-) create mode 100644 DB/xtb/2methylpyridine.fh create mode 100644 DB/xtb/4methyl2pentanone.fh create mode 100644 DB/xtb/aceticacid.fh create mode 100644 DB/xtb/acetonitrile.fh create mode 100644 DB/xtb/acetophenone.fh create mode 100644 DB/xtb/aniline.fh create mode 100644 DB/xtb/anisole.fh create mode 100644 DB/xtb/benzene.fh create mode 100644 DB/xtb/benzylalcohol.fh create mode 100644 DB/xtb/bromobenzene.fh create mode 100644 DB/xtb/bromoethane.fh create mode 100644 DB/xtb/bromoform.fh create mode 100644 DB/xtb/bromooctane.fh create mode 100644 DB/xtb/butanol.fh create mode 100644 DB/xtb/butanone.fh create mode 100644 DB/xtb/butylacetate.fh create mode 100644 DB/xtb/butylbenzene.fh create mode 100644 DB/xtb/carbondisulfide.fh create mode 100644 DB/xtb/carbontet.fh create mode 100644 DB/xtb/chlorobenzene.fh create mode 100644 DB/xtb/chloroform.fh create mode 100644 DB/xtb/chlorohexane.fh create mode 100644 DB/xtb/cyclohexane.fh create mode 100644 DB/xtb/cyclohexanone.fh create mode 100644 DB/xtb/decalin.fh create mode 100644 DB/xtb/decane.fh create mode 100644 DB/xtb/decanol.fh create mode 100644 DB/xtb/dibromoethane.fh create mode 100644 DB/xtb/dibutylether.fh create mode 100644 DB/xtb/dichloroethane.fh create mode 100644 DB/xtb/diethylether.fh create mode 100644 DB/xtb/diisopropylether.fh create mode 100644 DB/xtb/dimethylacetamide.fh create mode 100644 DB/xtb/dimethylformamide.fh create mode 100644 DB/xtb/dimethylpyridine.fh create mode 100644 DB/xtb/dimethylsulfoxide.fh create mode 100644 DB/xtb/dodecane.fh create mode 100644 DB/xtb/ethanol.fh create mode 100644 DB/xtb/ethoxybenzene.fh create mode 100644 DB/xtb/ethylacetate.fh create mode 100644 DB/xtb/ethylbenzene.fh create mode 100644 DB/xtb/fluorobenzene.fh create mode 100644 DB/xtb/fluoroctane.fh create mode 100644 DB/xtb/heptane.fh create mode 100644 DB/xtb/hexadecane.fh create mode 100644 DB/xtb/hexadecyliodide.fh create mode 100644 DB/xtb/hexane.fh create mode 100644 DB/xtb/hexanol.fh create mode 100644 DB/xtb/iodobenzene.fh create mode 100644 DB/xtb/isobutanol.fh create mode 100644 DB/xtb/isooctane.fh create mode 100644 DB/xtb/isopropanol.fh create mode 100644 DB/xtb/isopropylbenzene.fh create mode 100644 DB/xtb/isopropyltoluene.fh create mode 100644 DB/xtb/mcresol.fh create mode 100644 DB/xtb/mesitylene.fh create mode 100644 DB/xtb/methoxyethanol.fh create mode 100644 DB/xtb/methylenechloride.fh create mode 100644 DB/xtb/methylformamide.fh create mode 100644 DB/xtb/nitrobenzene.fh create mode 100644 DB/xtb/nitroethane.fh create mode 100644 DB/xtb/nitromethane.fh create mode 100644 DB/xtb/nonane.fh create mode 100644 DB/xtb/nonanol.fh create mode 100644 DB/xtb/octane.fh create mode 100644 DB/xtb/octanol.fh create mode 100644 DB/xtb/odichlorobenzene.fh create mode 100644 DB/xtb/onitrotoluene.fh create mode 100644 DB/xtb/pentadecane.fh create mode 100644 DB/xtb/pentane.fh create mode 100644 DB/xtb/pentanol.fh create mode 100644 DB/xtb/perfluorobenzene.fh create mode 100644 DB/xtb/phenylether.fh create mode 100644 DB/xtb/propanol.fh create mode 100644 DB/xtb/pyridine.fh create mode 100644 DB/xtb/secbutanol.fh create mode 100644 DB/xtb/secbutylbenzene.fh create mode 100644 DB/xtb/tbutylbenzene.fh create mode 100644 DB/xtb/tetrachloroethene.fh create mode 100644 DB/xtb/tetrahydrofuran.fh create mode 100644 DB/xtb/tetrahydrothiophenedioxide.fh create mode 100644 DB/xtb/tetralin.fh create mode 100644 DB/xtb/toluene.fh create mode 100644 DB/xtb/tributylphosphate.fh create mode 100644 DB/xtb/triethylamine.fh create mode 100644 DB/xtb/trimethylbenzene.fh create mode 100644 DB/xtb/undecane.fh create mode 100644 DB/xtb/water.fh delete mode 100644 src/defaultparameter.f90 create mode 100644 src/internaldb.f90 diff --git a/DB/xtb/2methylpyridine.fh b/DB/xtb/2methylpyridine.fh new file mode 100644 index 0000000..9ba54ab --- /dev/null +++ b/DB/xtb/2methylpyridine.fh @@ -0,0 +1,499 @@ +!>COSMO file for 2methylpyridine from xtb +real(wp), parameter :: area_2methylpyridine_xtb = 276.661986318608, volume_2methylpyridine_xtb = 0, energy_2methylpyridi& +&ne_xtb = -19.3290265575 +integer, parameter, dimension(14) :: aid_2methylpyridine_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14 /) +real(wp), parameter, dimension(14,3) :: axyz_2methylpyridine_xtb = reshape(btoa*(/ [0.21247806165942, -2.50549150347161,& +& 0.0], [1.36457154217892, -0.24326758644911, 0.0], [-0.00621353144341, 2.02010016589923, 0.0], [4.20320041191808, -0.210& +&05451753282, 0.0], [-2.62518257697324, 1.94061594357678, 0.0], [-3.82371971729908, -0.40328751593793, 0.0], [-2.32569674& +&796014, -2.55583425361343, 0.0], [0.98879889778501, 3.81684005500514, 0.0], [4.92240628978996, 0.78901197636067, 1.66516& +&02212205], [4.95055588081321, -2.13285636713874, 0.0], [4.92240628978996, 0.78901197636067, -1.6651602212205], [-3.71968& +&382970866, 3.67800834920779, 0.0], [-5.8691397224244, -0.56015818933913, 0.0], [-3.19478124812561, -4.42263853292751, 0.& +&0] /), shape(axyz_2methylpyridine_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(14) :: aelement_2methylpyridine_xtb = (/ 'n', 'c', 'c', 'c', 'c', 'c', 'c', 'h', & +&'h', 'h', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(685) :: sid_2methylpyridine_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& +& 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2,& +& 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3,& +& 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3,& +& 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4,& +& 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4,& +& 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5,& +& 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6,& +& 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6,& +& 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7,& +& 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8,& +& 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9,& +& 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 10, 10, 10, 10, 10, 10, 10, 10, 10,& +& 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10,& +& 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11,& +& 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12,& +& 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 13, 13, 13, 13, 13, 13,& +& 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13,& +& 13, 13, 13, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14,& +& 14, 14, 14, 14, 14, 14, 14, 14, 14, 14 /) +real(wp), parameter, dimension(685,3) :: sxyz_2methylpyridine_xtb = reshape(btoa*(/ [0.212478062, -6.69277392, 0.0], [0.& +&212478062, -2.505491503, 4.187282417], [0.212478062, -2.505491503, -4.187282417], [2.630006692, -4.923020134, 2.41752863& +&], [-2.205050569, -4.923020134, 2.41752863], [2.630006692, -4.923020134, -2.41752863], [-2.205050569, -4.923020134, -2.4& +&1752863], [0.987609507, -1.730360059, 4.041246902], [-0.562653383, -1.730360059, 4.041246902], [0.987609507, -3.28062294& +&8, 4.041246902], [-0.562653383, -3.280622948, 4.041246902], [0.987609507, -1.730360059, -4.041246902], [-0.562653383, -1& +&.730360059, -4.041246902], [0.987609507, -3.280622948, -4.041246902], [-0.562653383, -3.280622948, -4.041246902], [0.987& +&609507, -6.546738405, 0.775131445], [-0.562653383, -6.546738405, 0.775131445], [0.987609507, -6.546738405, -0.775131445]& +&, [-0.562653383, -6.546738405, -0.775131445], [3.103465978, -5.396479419, 0.904274171], [3.103465978, -5.396479419, -0.9& +&04274171], [3.103465978, -3.409765674, 2.890987916], [3.103465978, -3.409765674, -2.890987916], [1.116752233, -5.3964794& +&19, 2.890987916], [-0.691796109, -5.396479419, 2.890987916], [1.116752233, -5.396479419, -2.890987916], [-0.691796109, -& +&5.396479419, -2.890987916], [1.869341635, -0.84862793, 3.47029397], [-1.444385511, -0.84862793, 3.47029397], [1.86934163& +&5, -4.162355076, 3.47029397], [-1.444385511, -4.162355076, 3.47029397], [1.869341635, -0.84862793, -3.47029397], [-1.444& +&385511, -0.84862793, -3.47029397], [1.869341635, -4.162355076, -3.47029397], [-1.444385511, -4.162355076, -3.47029397], & +&[1.869341635, -5.975785473, 1.656863573], [-1.444385511, -5.975785473, 1.656863573], [1.869341635, -5.975785473, -1.6568& +&63573], [-1.444385511, -5.975785473, -1.656863573], [3.682772032, -4.162355076, 1.656863573], [3.682772032, -4.162355076& +&, -1.656863573], [2.215544285, -6.182590869, 0.0], [-1.790588161, -6.182590869, 0.0], [3.889577427, -4.508557726, 0.0], & +&[2.215544285, -2.505491503, 3.677099365], [-1.790588161, -2.505491503, 3.677099365], [2.215544285, -2.505491503, -3.6770& +&99365], [-1.790588161, -2.505491503, -3.677099365], [0.212478062, -0.50242528, 3.677099365], [0.212478062, -4.508557726,& +& 3.677099365], [0.212478062, -0.50242528, -3.677099365], [0.212478062, -4.508557726, -3.677099365], [0.212478062, -6.182& +&590869, 2.003066223], [0.212478062, -6.182590869, -2.003066223], [1.364571542, -0.243267586, 4.231247049], [1.364571542,& +& -0.243267586, -4.231247049], [3.807483165, -2.686179209, 2.442911623], [3.807483165, -2.686179209, -2.442911623], [2.14& +&7841528, 0.540002399, 4.083678226], [0.581301556, 0.540002399, 4.083678226], [2.147841528, -1.026537572, 4.083678226], [& +&0.581301556, -1.026537572, 4.083678226], [2.147841528, 0.540002399, -4.083678226], [0.581301556, 0.540002399, -4.0836782& +&26], [2.147841528, -1.026537572, -4.083678226], [0.581301556, -1.026537572, -4.083678226], [2.278340196, 2.678074437, 2.& +&921342024], [2.278340196, -3.16460961, 2.921342024], [2.278340196, 2.678074437, -2.921342024], [2.278340196, -3.16460961& +&, -2.921342024], [3.038831458, 1.430992329, 3.506730538], [-0.309688373, 1.430992329, 3.506730538], [3.038831458, -1.917& +&527502, 3.506730538], [-0.309688373, -1.917527502, 3.506730538], [3.038831458, 1.430992329, -3.506730538], [-0.309688373& +&, 1.430992329, -3.506730538], [3.038831458, -1.917527502, -3.506730538], [-0.309688373, -1.917527502, -3.506730538], [3.& +&038831458, 3.263462951, 1.674259915], [3.038831458, -3.749998124, 1.674259915], [3.038831458, 3.263462951, -1.674259915]& +&, [3.038831458, -3.749998124, -1.674259915], [3.388669084, -0.243267586, 3.715707299], [-0.659526, -0.243267586, 3.71570& +&7299], [3.388669084, -0.243267586, -3.715707299], [-0.659526, -0.243267586, -3.715707299], [1.364571542, 1.780829955, 3.& +&715707299], [1.364571542, -2.267365128, 3.715707299], [1.364571542, 1.780829955, -3.715707299], [1.364571542, -2.2673651& +&28, -3.715707299], [-0.006213531, 6.251347215, 0.0], [-0.006213531, 2.020100166, 4.231247049], [-0.006213531, 2.02010016& +&6, -4.231247049], [2.436698092, 4.463011789, 2.442911623], [-2.449125154, 4.463011789, 2.442911623], [2.436698092, 4.463& +&011789, -2.442911623], [-2.449125154, 4.463011789, -2.442911623], [0.777056454, 2.803370152, 4.083678226], [-0.789483517& +&, 2.803370152, 4.083678226], [0.777056454, 1.23683018, 4.083678226], [-0.789483517, 1.23683018, 4.083678226], [0.7770564& +&54, 2.803370152, -4.083678226], [-0.789483517, 2.803370152, -4.083678226], [0.777056454, 1.23683018, -4.083678226], [-0.& +&789483517, 1.23683018, -4.083678226], [0.777056454, 6.103778392, 0.783269986], [-0.789483517, 6.103778392, 0.783269986],& +& [0.777056454, 6.103778392, -0.783269986], [-0.789483517, 6.103778392, -0.783269986], [2.915128492, 4.94144219, 0.913768& +&654], [2.915128492, 4.94144219, -0.913768654], [2.915128492, 2.93386882, 2.921342024], [2.915128492, 2.93386882, -2.9213& +&42024], [0.907555122, 4.94144219, 2.921342024], [-0.919982185, 4.94144219, 2.921342024], [0.907555122, 4.94144219, -2.92& +&1342024], [-0.919982185, 4.94144219, -2.921342024], [1.668046384, 3.694360081, 3.506730538], [-1.680473447, 3.694360081,& +& 3.506730538], [1.668046384, 0.345840251, 3.506730538], [-1.680473447, 0.345840251, 3.506730538], [1.668046384, 3.694360& +&081, -3.506730538], [-1.680473447, 3.694360081, -3.506730538], [1.668046384, 0.345840251, -3.506730538], [-1.680473447, & +&0.345840251, -3.506730538], [1.668046384, 5.526830704, 1.674259915], [-1.680473447, 5.526830704, 1.674259915], [1.668046& +&384, 5.526830704, -1.674259915], [-1.680473447, 5.526830704, -1.674259915], [3.500517006, 3.694360081, 1.674259915], [3.& +&500517006, 3.694360081, -1.674259915], [2.01788401, 5.735807465, 0.0], [-2.030311073, 5.735807465, 0.0], [3.709493768, 4& +&.044197708, 0.0], [2.01788401, 2.020100166, 3.715707299], [-2.030311073, 2.020100166, 3.715707299], [2.01788401, 2.02010& +&0166, -3.715707299], [-2.030311073, 2.020100166, -3.715707299], [-0.006213531, 4.044197708, 3.715707299], [-0.006213531,& +& -0.003997376, 3.715707299], [-0.006213531, 4.044197708, -3.715707299], [-0.006213531, -0.003997376, -3.715707299], [-0.& +&006213531, 5.735807465, 2.024097542], [-0.006213531, 5.735807465, -2.024097542], [8.434447461, -0.210054518, 0.0], [4.20& +&3200412, 4.021192532, 0.0], [4.203200412, -4.441301567, 0.0], [4.203200412, -0.210054518, 4.231247049], [4.203200412, -0& +&.210054518, -4.231247049], [6.646112035, 2.232857105, 2.442911623], [6.646112035, -2.652966141, 2.442911623], [6.6461120& +&35, 2.232857105, -2.442911623], [6.646112035, -2.652966141, -2.442911623], [4.986470398, 0.573215468, 4.083678226], [3.4& +&19930426, 0.573215468, 4.083678226], [4.986470398, -0.993324503, 4.083678226], [3.419930426, -0.993324503, 4.083678226],& +& [4.986470398, 0.573215468, -4.083678226], [3.419930426, 0.573215468, -4.083678226], [4.986470398, -0.993324503, -4.0836& +&78226], [3.419930426, -0.993324503, -4.083678226], [4.986470398, 3.873623708, 0.783269986], [3.419930426, 3.873623708, 0& +&.783269986], [4.986470398, -4.293732743, 0.783269986], [3.419930426, -4.293732743, 0.783269986], [4.986470398, 3.8736237& +&08, -0.783269986], [3.419930426, 3.873623708, -0.783269986], [4.986470398, -4.293732743, -0.783269986], [3.419930426, -4& +&.293732743, -0.783269986], [8.286878638, 0.573215468, 0.783269986], [8.286878638, -0.993324503, 0.783269986], [8.2868786& +&38, 0.573215468, -0.783269986], [8.286878638, -0.993324503, -0.783269986], 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-1.880& +&207459, -1.320049269], [-8.075791984, -0.136911207, 0.423246982], [-8.075791984, -0.983405172, 0.423246982], [-8.0757919& +&84, -0.136911207, -0.423246982], [-8.075791984, -0.983405172, -0.423246982], [-7.447713162, 1.01841525, 0.493763111], [-& +&7.447713162, -2.138731629, 0.493763111], [-7.447713162, 1.01841525, -0.493763111], [-7.447713162, -2.138731629, -0.49376& +&3111], [-7.447713162, -0.066395078, 1.57857344], [-7.447713162, -1.053921301, 1.57857344], [-7.447713162, -0.066395078, & +&-1.57857344], [-7.447713162, -1.053921301, -1.57857344], [-6.362902834, -2.138731629, 1.57857344], [-6.362902834, -2.138& +&731629, -1.57857344], [-6.773841127, 0.344543216, 1.894893389], [-6.773841127, -1.464859594, 1.894893389], [-6.773841127& +&, 0.344543216, -1.894893389], [-6.773841127, -1.464859594, -1.894893389], [-6.773841127, 1.334735199, 0.904701405], [-6.& +&773841127, -2.455051578, 0.904701405], [-6.773841127, 1.334735199, -0.904701405], [-6.773841127, -2.455051578, -0.904701& +&405], [-7.764033111, 0.344543216, 0.904701405], [-7.764033111, -1.464859594, 0.904701405], [-7.764033111, 0.344543216, -& +&0.904701405], [-7.764033111, -1.464859594, -0.904701405], [-6.962879036, 1.447657672, 0.0], [-6.962879036, -2.567974051,& +& 0.0], [-7.876955584, 0.533581124, 0.0], [-7.876955584, -1.653897503, 0.0], [-6.962879036, -0.560158189, 2.007815862], [& +&-6.962879036, -0.560158189, -2.007815862], [-7.876955584, -0.560158189, 1.093739313], [-7.876955584, -0.560158189, -1.09& +&3739313], [-5.481173651, -4.422638533, 0.0], [-3.194781248, -6.709030936, 0.0], [-4.514830517, -5.742687802, 1.320049269& +&], [-4.514830517, -5.742687802, -1.320049269], [-3.61802823, -4.845885515, 2.206652262], [-3.61802823, -4.845885515, -2.& +&206652262], [-2.771534266, -6.629290795, 0.423246982], [-3.61802823, -6.629290795, 0.423246982], [-2.771534266, -6.62929& +&0795, -0.423246982], [-3.61802823, -6.629290795, -0.423246982], [-5.40143351, -4.845885515, 0.423246982], [-5.40143351, & +&-4.845885515, -0.423246982], [-4.773354688, -6.001211973, 0.493763111], [-4.773354688, -6.001211973, -0.493763111], [-4.& +&773354688, -4.916401644, 1.57857344], [-4.773354688, -4.916401644, -1.57857344], [-2.701018137, -6.001211973, 1.57857344& +&], [-3.68854436, -6.001211973, 1.57857344], [-2.701018137, -6.001211973, -1.57857344], [-3.68854436, -6.001211973, -1.57& +&857344], [-4.099482653, -5.327339938, 1.894893389], [-4.099482653, -5.327339938, -1.894893389], [-2.290079843, -6.317531& +&922, 0.904701405], [-4.099482653, -6.317531922, 0.904701405], [-2.290079843, -6.317531922, -0.904701405], [-4.099482653,& +& -6.317531922, -0.904701405], [-5.089674637, -5.327339938, 0.904701405], [-5.089674637, -5.327339938, -0.904701405], [-2& +&.101041935, -6.430454395, 0.0], [-4.288520561, -6.430454395, 0.0], [-5.20259711, -5.516377846, 0.0], [-5.20259711, -4.42& +&2638533, 1.093739313], [-5.20259711, -4.422638533, -1.093739313], [-3.194781248, -5.516377846, 2.007815862], [-3.1947812& +&48, -5.516377846, -2.007815862], [-3.194781248, -6.430454395, 1.093739313], [-3.194781248, -6.430454395, -1.093739313] /& +&), shape(sxyz_2methylpyridine_xtb),order=(/2,1/)) +real(wp), parameter, dimension(685) :: sarea_2methylpyridine_xtb = (/ 0.236199696, 0.236199696, 0.236199696, 0.604261852& +&, 0.604261852, 0.604261852, 0.604261852, 0.506654336, 0.506654336, 0.506654336, 0.506654336, 0.506654336, 0.506654336, 0& +&.506654336, 0.506654336, 0.506654336, 0.506654336, 0.506654336, 0.506654336, 0.613459747, 0.613459747, 0.613459747, 0.61& +&3459747, 0.613459747, 0.613459747, 0.613459747, 0.613459747, 0.592029067, 0.592029067, 0.592029067, 0.592029067, 0.59202& +&9067, 0.592029067, 0.592029067, 0.592029067, 0.592029067, 0.592029067, 0.592029067, 0.592029067, 0.592029067, 0.59202906& +&7, 0.598169642, 0.598169642, 0.598169642, 0.598169642, 0.598169642, 0.598169642, 0.598169642, 0.598169642, 0.598169642, & +&0.598169642, 0.598169642, 0.598169642, 0.598169642, 0.241185721, 0.241185721, 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0.176514367, 0.176514367, 0.1765& +&14367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.1783451& +&89, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.070423299, 0.070423299, 0.180161591,& +& 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.& +&151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182& +&903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514& +&367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189& +&, 0.178345189, 0.178345189, 0.070423299, 0.070423299, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0& +&.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.18& +&2903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.17651& +&4367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.17834518& +&9, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.070423299, 0.070423299, 0.180161591, 0.180161591, & +&0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.1& +&51059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.1829& +&03957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.1765143& +&67, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189,& +& 0.178345189, 0.070423299, 0.070423299, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.& +&151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182& +&903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514& +&367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189& +&, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.180161591, 0.180161591, 0.180161591, 0& +&.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.18& +&2903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.17651& +&4367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.17834518& +&9, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.070423299, & +&0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.1& +&51059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.1765& +&14367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.1783451& +&89, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189 /) +real(wp), parameter, dimension(685) :: su_2methylpyridine_xtb = (/ -0.003553953, -0.003678982, -0.003678982, -0.00354173& +&7, -0.0, -0.003541737, -0.0, -0.004090789, -0.003967024, -0.003543538, -0.003674389, -0.004090789, -0.003967024, -0.0035& +&43538, -0.003674389, -0.003582338, -0.003595204, -0.003582338, -0.003595204, -0.003537879, -0.003537879, -0.003521124, -& +&0.003521124, -0.003611212, -0.00369859, -0.003611212, -0.00369859, -0.000280295, -0.003495547, -0.003546282, -0.00290064& +&3, -0.000280295, -0.003495547, -0.003546282, -0.002900643, -0.003655419, -0.002576019, -0.003655419, -0.002576019, -0.00& +&3298639, -0.003298639, -0.003705047, -0.000776343, -0.003277693, -0.003893946, -0.001210977, -0.003893946, -0.001210977,& +& -0.002753706, -0.00360814, -0.002753706, -0.00360814, -0.003541185, -0.003541185, -0.000735671, -0.000735671, 2.9341e-0& +&5, 2.9341e-05, 5.7151e-05, -0.00042369, -0.000407279, -0.000286511, 5.7151e-05, -0.00042369, -0.000407279, -0.000286511,& +& 0.000638087, 0.00025334, 0.000638087, 0.00025334, 0.001261142, 2.8096e-05, 0.000552984, 0.000111406, 0.001261142, 2.809& +&6e-05, 0.000552984, 0.000111406, 0.000284052, 2.3511e-05, 0.000284052, 2.3511e-05, 0.000387783, 0.000126304, 0.000387783& +&, 0.000126304, 0.000671848, 0.000392004, 0.000671848, 0.000392004, 0.00040655, -0.000654887, -0.000654887, 0.0006449, -7& +&.632e-06, 0.0006449, -7.632e-06, -0.00030359, -0.000487062, -0.001199141, -0.001035179, -0.00030359, -0.000487062, -0.00& +&1199141, -0.001035179, 0.000201902, 0.000526189, 0.000201902, 0.000526189, 0.00026077, 0.00026077, 0.000276125, 0.000276& +&125, 0.000418477, -4.9514e-05, 0.000418477, -4.9514e-05, 0.000228559, -0.000466317, -0.000117611, -0.001065743, 0.000228& +&559, -0.000466317, -0.000117611, -0.001065743, 0.000306313, 0.000196193, 0.000306313, 0.000196193, 0.000760973, 0.000760& +&973, -0.000271962, 8.0513e-05, 0.000686681, -0.000598583, -0.000272712, -0.000598583, -0.000272712, -0.000202324, -0.001& +&426187, -0.000202324, -0.001426187, 0.000558019, 0.000558019, 0.000380879, 0.000831133, -0.000910389, 0.000470214, 0.000& +&470214, 0.000236538, 0.000830331, 0.000236538, 0.000830331, 0.000153274, 6.2225e-05, 0.000693427, -0.000412501, 0.000153& +&274, 6.2225e-05, 0.000693427, -0.000412501, 0.001083458, 0.000407038, -0.000827786, -0.000284556, 0.001083458, 0.0004070& +&38, -0.000827786, -0.000284556, 0.000676366, 0.000656197, 0.000676366, 0.000656197, 0.001114945, 0.000543935, 0.00111494& +&5, 0.000543935, 0.000596798, 0.000998849, 0.000596798, 0.000998849, -0.000113061, 0.000223988, 0.00043734, -0.000868302,& +& -0.000113061, 0.000223988, 0.00043734, -0.000868302, -0.000502091, -0.000572716, 0.000841371, -0.001544621, -0.00050209& +&1, -0.000572716, 0.000841371, -0.001544621, 0.00078698, 5.7327e-05, 0.00078698, 5.7327e-05, 0.001060126, 0.000998577, 0.& +&001060126, 0.000998577, 0.001154702, -0.000589005, 0.001013797, 0.000939217, 0.000560262, -0.000576773, 0.000560262, -0.& +&000576773, 0.001030307, 0.001030307, -0.000180074, -0.000237837, -0.000180074, -0.000237837, 0.000889875, -7.2103e-05, 0& +&.000889875, -7.2103e-05, 0.000301673, 0.00073665, -0.000461713, -0.000461713, 4.3e-08, 0.000707616, 4.3e-08, 0.000707616& +&, -0.000315511, -0.000309823, -0.000644695, -0.000398192, -0.000315511, -0.000309823, -0.000644695, -0.000398192, 0.0007& +&45294, 0.000507594, 0.000745294, 0.000507594, 0.000650797, 0.000650797, 0.000328039, 0.000328039, 0.000158878, 3.6015e-0& +&5, 0.000158878, 3.6015e-05, 0.000122029, 0.000559037, 0.000122029, 0.000559037, 5.6299e-05, 0.000181973, -0.000782855, -& +&1.0398e-05, 5.6299e-05, 0.000181973, -0.000782855, -1.0398e-05, 0.000314301, 0.000575897, 0.000314301, 0.000575897, 0.00& +&0608767, 0.000608767, 0.00013473, -2.6709e-05, 0.000636832, -0.000173494, -0.000178984, -0.000173494, -0.000178984, 0.00& +&022837, 0.00022837, -9.2395e-05, -0.000471846, -9.2395e-05, -0.000471846, 0.000583796, 0.000583796, -0.000223846, -0.000& +&669841, -0.000669841, 2.1169e-05, 0.000181592, 2.1169e-05, 0.000181592, -0.000832441, -0.000500482, -0.001052616, -0.000& +&466856, -0.000832441, -0.000500482, -0.001052616, -0.000466856, 5.8417e-05, -8.8144e-05, 5.8417e-05, -8.8144e-05, 0.0002& +&80003, 0.000405029, 0.000280003, 0.000405029, 0.000204802, 0.000377628, 0.000204802, 0.000377628, -6.3506e-05, -0.000369& +&356, -6.3506e-05, -0.000369356, -9.6097e-05, -0.000382665, -6.2795e-05, -0.000168826, -9.6097e-05, -0.000382665, -6.2795& +&e-05, -0.000168826, -3.289e-06, -0.000132954, -3.289e-06, -0.000132954, 0.000368385, 0.000371626, 0.000368385, 0.0003716& +&26, -2.3061e-05, 0.000326292, 0.000222823, -0.001181241, -6.2415e-05, -0.001181241, -6.2415e-05, 0.000352171, 0.00035217& +&1, -0.00044266, -0.000808582, -0.00044266, -0.000808582, -0.000114565, -0.001007008, -0.001007008, 2.7142e-05, 0.0006835& +&34, 2.7142e-05, 0.000683534, -0.000762326, -0.000540334, -0.000745729, -0.000732013, -0.000762326, -0.000540334, -0.0007& +&45729, -0.000732013, -4.9102e-05, 0.000109628, -4.9102e-05, 0.000109628, 0.000980882, 0.000980882, 0.000730061, 0.000730& +&061, 7.891e-06, 0.000520155, 7.891e-06, 0.000520155, -0.000215168, 0.000113061, -0.000215168, 0.000113061, -8.5998e-05, & +&1.6609e-05, 0.000113929, 6.4771e-05, -8.5998e-05, 1.6609e-05, 0.000113929, 6.4771e-05, 0.000265638, 0.000575469, 0.00026& +&5638, 0.000575469, 0.000780148, 0.000780148, 0.000343295, 0.00043356, 0.000983832, 7.0001e-05, 0.00021703, 7.0001e-05, 0& +&.00021703, 0.000188513, 0.000188513, -0.000381036, -0.000657463, -0.000381036, -0.000657463, -7.1156e-05, -7.1156e-05, 0& +&.000836683, 0.002309874, 0.002357103, 0.002357103, 5.383e-06, 5.383e-06, 0.002340877, 0.002252546, 0.002340877, 0.002252& +&546, 0.001812107, 0.001812107, 0.00238544, 0.00238544, 0.001139965, 0.001139965, 0.002102471, 0.000956728, 0.002102471, & +&0.000956728, 0.001184968, 0.001184968, 0.002429525, 0.001206984, 0.002429525, 0.001206984, 0.00231973, 0.00231973, 0.002& +&305614, 0.001176922, 0.002390952, 5.92e-07, 5.92e-07, 0.000519891, 0.000519891, 0.000455147, 0.000455147, 0.002364221, 0& +&.002364221, 0.000289109, 0.001352475, 0.003421523, 0.00347586, 0.00214681, 0.000511225, 0.003372506, 0.003440875, 0.0032& +&99112, 0.002687543, 0.00293227, 0.002059911, 0.000484461, 1.5498e-05, 0.002132873, 0.000589077, 4.5083e-05, 0.003332615,& +& 0.000594756, 0.00328383, 0.000643744, 0.003063526, 0.003284135, 0.003564459, 9.1283e-05, 0.003367521, 0.003385233, 0.00& +&2469765, 0.000254695, 0.003475687, 0.002522015, 4.21e-07, 0.003248221, 0.000747925, 0.002231409, 2.0855e-05, 0.001836531& +&, 0.003430714, 0.001888455, 0.002931999, 0.003342415, 0.001266028, 0.003298575, 0.000330041, 0.003282959, 0.003232388, 0& +&.003232388, 4.101e-06, 4.101e-06, 0.003320943, 0.003130831, 0.003320943, 0.003130831, 0.001638599, 0.001638599, 0.003274& +&816, 0.003274816, 0.000957563, 0.000957563, 0.003071285, 0.001858678, 0.003071285, 0.001858678, 0.001482691, 6e-07, 0.00& +&1482691, 6e-07, 0.003380614, 0.002246184, 0.003380614, 0.002246184, 0.002885729, 0.002885729, 0.003187053, 0.002136724, & +&0.003265639, 0.000140824, 0.000140824, 0.000922312, 0.000922312, 0.003188007, 0.003188007, 0.000289109, 0.001352475, 0.0& +&03421523, 0.00347586, 0.00214681, 0.000511225, 0.003372506, 0.003440875, 0.003299112, 0.002687543, 0.000484461, 1.5498e-& +&05, 0.00293227, 0.002059911, 4.5083e-05, 0.002132873, 0.000589077, 0.000594756, 0.003332615, 0.00328383, 0.000643744, 0.& +&003063526, 0.003284135, 0.003564459, 9.1283e-05, 0.003367521, 0.003385233, 0.002469765, 0.000254695, 4.21e-07, 0.0034756& +&87, 0.002522015, 0.003248221, 0.000747925, 0.002231409, 2.0855e-05, 0.001836531, 0.003430714, 0.001888455, 0.002931999, & +&0.003342415, 0.001266028, 0.003298575, 0.001011668, 0.002117293, 0.002048551, 0.002048551, 5.316e-06, 5.316e-06, 0.00189& +&0535, 0.002111606, 0.001890535, 0.002111606, 0.001719107, 0.000171252, 0.001719107, 0.000171252, 0.002106931, 0.00210693& +&1, 0.001117162, 0.001117162, 0.000647312, 0.001842862, 0.000647312, 0.001842862, 0.001093888, 0.001093888, 0.00075255, 0& +&.002089633, 0.00075255, 0.002089633, 0.002018457, 0.002018457, 0.000757554, 0.002109528, 0.002119603, 5.309e-06, 5.309e-& +&06, 0.000646768, 0.000646768, 0.000342943, 0.000342943, 0.001942878, 0.001942878, 0.002091776, 0.001020885, 0.001541212,& +& 0.001020885, 0.001541212, 0.002074962, 0.002087952, 0.002074962, 0.002087952, 0.00157431, 0.002006522, 0.00157431, 0.00& +&2006522, 0.001698551, 0.001841433, 0.001698551, 0.001841433, 1.1904e-05, 1.1904e-05, 0.00019361, 0.000442553, 0.00019361& +&, 0.000442553, 0.00010246, 0.000636143, 0.00010246, 0.000636143, 0.002023204, 0.002099057, 0.002023204, 0.002099057, 0.0& +&00370564, 0.001166633, 0.002029954, 0.002053262, 0.000699209, 0.000699209, 0.002091418, 0.002091418, 0.000293007, 0.0015& +&55641, 0.001422392, 0.001422392, 1.531e-06, 1.531e-06, 0.001352562, 0.001517601, 0.001352562, 0.001517601, 0.000864645, & +&0.000864645, 0.001543849, 0.001543849, 0.000525443, 0.000525443, 0.000521058, 0.001284527, 0.000521058, 0.001284527, 0.0& +&00688663, 0.000688663, 0.000651978, 0.00144289, 0.000651978, 0.00144289, 0.001284821, 0.001284821, 0.000927021, 0.001577& +&619, 0.001545099, 0.000148916, 0.000148916, 0.000298811, 0.000298811, 0.001168818, 0.001168818 /) +real(wp), parameter, dimension(685) :: spot_2methylpyridine_xtb = (/ -0.040583633, -0.03641332, -0.03641332, -0.03785376& +&7, -0.026105178, -0.037853767, -0.026105178, -0.032634494, -0.03487327, -0.03764392, -0.03742133, -0.032634494, -0.03487& +&327, -0.03764392, -0.03742133, -0.042083952, -0.037332595, -0.042083952, -0.037332595, -0.0365158, -0.0365158, -0.030785& +&121, -0.030785121, -0.041236424, -0.037841038, -0.041236424, -0.037841038, -0.023474279, -0.033364545, -0.038345689, -0.& +&034882981, -0.023474279, -0.033364545, -0.038345689, -0.034882981, -0.041506508, -0.031480081, -0.041506508, -0.03148008& +&1, -0.027166063, -0.027166063, -0.041234344, -0.024801478, -0.024239429, -0.031837382, -0.033613186, -0.031837382, -0.03& +&3613186, -0.029428598, -0.039782693, -0.029428598, -0.039782693, -0.040673101, -0.040673101, -0.016204951, -0.016204951,& +& -0.018290354, -0.018290354, -0.005072493, -0.014791833, -0.017912472, -0.028367312, -0.005072493, -0.014791833, -0.0179& +&12472, -0.028367312, 0.009926879, -0.045217018, 0.009926879, -0.045217018, 0.009941979, -0.013967174, -0.019817787, -0.0& +&47078986, 0.009941979, -0.013967174, -0.019817787, -0.047078986, 0.021267102, -0.044644452, 0.021267102, -0.044644452, 0& +&.000526591, -0.027730233, 0.000526591, -0.027730233, -0.002428621, -0.038949637, -0.002428621, -0.038949637, 0.018240008& +&, -0.006464344, -0.006464344, 0.016534745, 0.008283263, 0.016534745, 0.008283263, 0.000134063, -0.003804972, -0.00876922& +&9, -0.013476578, 0.000134063, -0.003804972, -0.008769229, -0.013476578, 0.020381893, 0.015391422, 0.020381893, 0.0153914& +&22, 0.023796645, 0.023796645, 0.014515612, 0.014515612, 0.011357306, 0.007355421, 0.011357306, 0.007355421, 0.008103892,& +& 0.000507743, -0.01142812, -0.023156943, 0.008103892, 0.000507743, -0.01142812, -0.023156943, 0.019823928, 0.012444008, & +&0.019823928, 0.012444008, 0.021819859, 0.021819859, 0.025164681, 0.016800221, 0.024300446, 0.003057219, -0.009423733, 0.& +&003057219, -0.009423733, 0.003805463, -0.024475191, 0.003805463, -0.024475191, 0.013769225, 0.013769225, 0.015664848, 0.& +&023215787, -0.016458371, 0.006480414, 0.006480414, 0.027363718, 0.008741101, 0.027363718, 0.008741101, 0.01769418, 0.006& +&082323, 0.006181076, -0.006023354, 0.01769418, 0.006082323, 0.006181076, -0.006023354, 0.023029961, 0.02461256, -0.00224& +&797, -0.03643217, 0.023029961, 0.02461256, -0.00224797, -0.03643217, 0.017577415, 0.0145747, 0.017577415, 0.0145747, 0.0& +&23003246, 0.01317091, 0.023003246, 0.01317091, 0.022587833, 0.013720184, 0.022587833, 0.013720184, 0.027101654, 0.017099& +&275, -0.002815255, -0.026872744, 0.027101654, 0.017099275, -0.002815255, -0.026872744, 0.027232853, 0.004942038, 0.00626& +&6753, -0.026138665, 0.027232853, 0.004942038, 0.006266753, -0.026138665, 0.025315282, 0.005667586, 0.025315282, 0.005667& +&586, 0.021766565, 0.013084905, 0.021766565, 0.013084905, 0.022914702, 0.011679294, 0.020138269, 0.013917793, 0.017090945& +&, -0.011869086, 0.017090945, -0.011869086, 0.016944082, 0.016944082, 0.020012409, -0.007615482, 0.020012409, -0.00761548& +&2, 0.022849398, -0.015916487, 0.022849398, -0.015916487, 0.01076398, 0.016228839, -0.007366769, -0.007366769, 0.00890654& +&1, 0.010498939, 0.008906541, 0.010498939, -0.004521271, -0.002213461, -0.01362488, -0.009324131, -0.004521271, -0.002213& +&461, -0.01362488, -0.009324131, 0.014651196, 0.017282498, 0.014651196, 0.017282498, 0.009983914, 0.009983914, 0.01714562& +&7, 0.017145627, 0.004338595, -0.001018619, 0.004338595, -0.001018619, 0.006734072, 0.008562297, 0.006734072, 0.008562297& +&, 0.000301651, 0.00374211, -0.02507533, -0.010043731, 0.000301651, 0.00374211, -0.02507533, -0.010043731, 0.01297216, 0.& +&0156931, 0.01297216, 0.0156931, 0.010547699, 0.010547699, 0.018759911, 0.020347552, 0.014065039, -0.009900965, -0.002261& +&182, -0.009900965, -0.002261182, 0.005780542, 0.005780542, 0.002281715, -0.020036897, 0.002281715, -0.020036897, 0.01204& +&114, 0.01204114, 0.013667708, -0.012093496, -0.012093496, 0.004518596, 0.000135812, 0.004518596, 0.000135812, -0.0140146& +&52, -0.00702273, -0.01853571, -0.00935317, -0.014014652, -0.00702273, -0.01853571, -0.00935317, 0.011885299, 0.011934139& +&, 0.011885299, 0.011934139, 0.009491588, 0.004534998, 0.009491588, 0.004534998, 0.002821439, 0.001628645, 0.002821439, 0& +&.001628645, 0.001612255, -0.006948741, 0.001612255, -0.006948741, -0.015276613, -0.001381768, -0.03138455, -0.005058177,& +& -0.015276613, -0.001381768, -0.03138455, -0.005058177, 0.011116379, 0.000941109, 0.011116379, 0.000941109, 0.007875582,& +& 0.006425375, 0.007875582, 0.006425375, 0.004859162, 0.01032925, 0.008948675, -0.025843069, -0.002808272, -0.025843069, & +&-0.002808272, 0.007694574, 0.007694574, -0.006498791, -0.014607467, -0.006498791, -0.014607467, -0.015905141, -0.0236952& +&09, -0.023695209, -0.055762428, -0.004106661, -0.055762428, -0.004106661, -0.029694898, -0.018712303, -0.030333444, -0.0& +&17912725, -0.029694898, -0.018712303, -0.030333444, -0.017912725, -0.0258345, -0.008582818, -0.0258345, -0.008582818, 0.& +&004873189, 0.004873189, 0.001845679, 0.001845679, -0.005467294, -0.00465353, -0.005467294, -0.00465353, -0.030411984, -0& +&.013397079, -0.030411984, -0.013397079, -0.036633777, -0.014195981, -0.04122322, -0.011110094, -0.036633777, -0.01419598& +&1, -0.04122322, -0.011110094, -0.039958811, -0.004490222, -0.039958811, -0.004490222, 0.000742934, 0.000742934, -0.04581& +&9473, 0.000554648, 0.003401504, -0.045071571, -0.011043531, -0.045071571, -0.011043531, 0.001644462, 0.001644462, -0.023& +&667643, -0.022550445, -0.023667643, -0.022550445, -0.018583199, -0.018583199, 0.026573567, 0.022420618, 0.023382868, 0.0& +&23382868, 0.017314583, 0.017314583, 0.02288683, 0.021715891, 0.02288683, 0.021715891, 0.026287796, 0.026287796, 0.024614& +&566, 0.024614566, 0.02313715, 0.02313715, 0.02147631, 0.019416953, 0.02147631, 0.019416953, 0.020970087, 0.020970087, 0.& +&023236893, 0.020299495, 0.023236893, 0.020299495, 0.025083722, 0.025083722, 0.023905572, 0.020758455, 0.025676365, 0.019& +&279486, 0.019279486, 0.025054592, 0.025054592, 0.018554398, 0.018554398, 0.021652004, 0.021652004, 0.026938653, 0.029206& +&164, 0.02035449, 0.027766303, 0.021136995, 0.020968489, 0.023199197, 0.020404231, 0.020385896, 0.016623406, 0.02914735, & +&0.027933395, 0.03002528, 0.028709872, 0.027618209, 0.025776673, 0.028031726, 0.029163997, 0.030153795, 0.026273961, 0.01& +&5142997, 0.023918225, 0.026838637, 0.024691854, 0.015989089, 0.025798398, 0.02061475, 0.020549598, 0.010355219, 0.028673& +&327, 0.025359306, 0.030773031, 0.027956453, 0.023939934, 0.029919551, 0.026279501, 0.029044857, 0.02384828, 0.015132211,& +& 0.026149949, 0.024173907, 0.015502238, 0.027427949, 0.019561829, -0.00286264, 0.011653768, 0.011653768, 0.007308092, 0.& +&007308092, 0.002243884, -0.008983656, 0.002243884, -0.008983656, 0.018316278, 0.018316278, 0.01264823, 0.01264823, 0.015& +&440093, 0.015440093, 0.004432398, -0.008386402, 0.004432398, -0.008386402, 0.00985246, -0.014293785, 0.00985246, -0.0142& +&93785, 0.007324506, -0.017785261, 0.007324506, -0.017785261, 0.015860769, 0.015860769, 0.008544302, -0.023185862, 0.0159& +&4182, 0.018766056, 0.018766056, 0.000323298, 0.000323298, -0.002179586, -0.002179586, 0.026938653, 0.029206164, 0.020354& +&49, 0.027766303, 0.021136995, 0.020968489, 0.023199197, 0.020404231, 0.020385896, 0.016623406, 0.03002528, 0.028709872, & +&0.02914735, 0.027933395, 0.028031726, 0.027618209, 0.025776673, 0.030153795, 0.029163997, 0.026273961, 0.015142997, 0.02& +&3918225, 0.026838637, 0.024691854, 0.015989089, 0.025798398, 0.02061475, 0.020549598, 0.010355219, 0.030773031, 0.028673& +&327, 0.025359306, 0.027956453, 0.023939934, 0.029919551, 0.026279501, 0.029044857, 0.02384828, 0.015132211, 0.026149949,& +& 0.024173907, 0.015502238, 0.027427949, 0.016618628, 0.019496766, 0.017725173, 0.017725173, 0.013420523, 0.013420523, 0.& +&019385264, 0.019312266, 0.019385264, 0.019312266, 0.017201836, 0.015591836, 0.017201836, 0.015591836, 0.018613111, 0.018& +&613111, 0.015989859, 0.015989859, 0.017190399, 0.017620653, 0.017190399, 0.017620653, 0.016015423, 0.016015423, 0.018625& +&226, 0.018752157, 0.018625226, 0.018752157, 0.017583098, 0.017583098, 0.019335106, 0.01914074, 0.018160639, 0.0132335, 0& +&.0132335, 0.015785273, 0.015785273, 0.015556809, 0.015556809, 0.018690166, 0.018690166, 0.012682059, 0.011248074, 0.0096& +&39457, 0.011248074, 0.009639457, 0.0127771, 0.012279943, 0.0127771, 0.012279943, 0.012715943, 0.010718671, 0.012715943, & +&0.010718671, 0.010904241, 0.010321014, 0.010904241, 0.010321014, 0.006655503, 0.006655503, 0.008737917, 0.007720118, 0.0& +&08737917, 0.007720118, 0.011376955, 0.009001268, 0.011376955, 0.009001268, 0.012425559, 0.011337936, 0.012425559, 0.0113& +&37936, 0.012524597, 0.009876857, 0.013030785, 0.011704464, 0.008615147, 0.008615147, 0.011893834, 0.011893834, 0.0060377& +&04, -0.00725655, -3.933e-05, -3.933e-05, -0.00733522, -0.00733522, -0.010886775, -0.004484378, -0.010886775, -0.00448437& +&8, 0.004999739, 0.004999739, 0.001482682, 0.001482682, 0.001242328, 0.001242328, -0.013510363, -0.004979192, -0.01351036& +&3, -0.004979192, -0.002952116, -0.002952116, -0.016990681, -0.001948332, -0.016990681, -0.001948332, 0.003031236, 0.0030& +&31236, -0.018859224, -0.000778655, 0.003595555, 0.004221817, 0.004221817, -0.00993009, -0.00993009, -0.007848394, -0.007& +&848394 /) diff --git a/DB/xtb/4methyl2pentanone.fh b/DB/xtb/4methyl2pentanone.fh new file mode 100644 index 0000000..ab73cbc --- /dev/null +++ b/DB/xtb/4methyl2pentanone.fh @@ -0,0 +1,654 @@ +!>COSMO file for 4methyl2pentanone from xtb +real(wp), parameter :: area_4methyl2pentanone_xtb = 306.6198549063048, volume_4methyl2pentanone_xtb = 0, energy_4methyl2& +&pentanone_xtb = -23.0398892926 +integer, parameter, dimension(19) :: aid_4methyl2pentanone_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 1& +&6, 17, 18, 19 /) +real(wp), parameter, dimension(19,3) :: axyz_4methyl2pentanone_xtb = reshape(btoa*(/ [-3.25899971525599, -2.283390574721& +&55, -1.68255442176115], [1.80427031832505, -0.56331068084204, -0.803470684468], [-0.53330088026931, 1.05378787975937, -0& +&.28779411089159], [2.15649008694511, -2.55618822892864, 1.26352872532603], [4.14923803291262, 1.1156975051155, -1.017378& +&51590056], [-3.0445383685857, -0.27906144115946, -0.55365476633931], [-5.28623106642427, 1.01210910507767, 0.62654933725& +&142], [1.51712133595889, -1.53545126602786, -2.61425759846702], [-0.62450431913888, 2.65122855939524, -1.62233247708822]& +&, [-0.43375217834776, 1.92990692453836, 1.59448271209624], [3.80427260380942, -3.74502439289404, 0.86636280560662], [2.4& +&601995537415, -1.64127245854529, 3.09983132699501], [0.5018937412493, -3.78765459174283, 1.42126407966143], [5.836331048& +&63206, -0.02166597818162, -1.39986445462351], [4.46946191118391, 2.15131251457341, 0.75047664990785], [3.94771367528601,& +& 2.50243663892934, -2.54190410383553], [-5.21739669893371, 3.05617020713755, 0.31325765161923], [-7.05233367716351, 0.22& +&312214749948, -0.09063532253217], [-5.19593540392471, 0.71724813101727, 2.67809316744321] /), shape(axyz_4methyl2pentano& +&ne_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(19) :: aelement_4methyl2pentanone_xtb = (/ 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'h'& +&, 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(890) :: sid_4methyl2pentanone_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & +&1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & +&1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, & +&3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, & +&3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, & +&4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, & +&5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, & +&5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, & +&6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, & +&7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, & +&7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, & +&8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, & +&9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 10, 10, 10, 10, 10, 10, 10, 10, 1& +&0, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 1& +&1, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 1& +&1, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 1& +&2, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 13, 13, 13, 13, 13, 13, 13, 13, 1& +&3, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 14, 14, 1& +&4, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 1& +&4, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 1& +&5, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 16, 16, 16, 16, 16, 16, 16, 1& +&6, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 1& +&6, 16, 16, 16, 16, 16, 16, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 1& +&7, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 1& +&8, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 19, 19, 19, 19, 1& +&9, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 1& +&9, 19, 19, 19, 19, 19 /) +real(wp), parameter, dimension(890,3) :: sxyz_4methyl2pentanone_xtb = reshape(btoa*(/ [-6.720181359, -2.283390575, -1.68& +&2554422], [-3.258999715, -5.744572219, -1.682554422], [-3.258999715, -2.283390575, -5.143736066], [-1.260685561, -4.2817& +&04729, 0.315759732], [-5.257313869, -4.281704729, 0.315759732], [-5.257313869, -0.285076421, -3.680868576], [-1.26068556& +&1, -4.281704729, -3.680868576], [-5.257313869, -4.281704729, -3.680868576], [-2.618280876, -2.924109414, 1.657915173], [& +&-3.899718554, -2.924109414, 1.657915173], [-2.618280876, -1.642671736, -5.023024016], [-3.899718554, -1.642671736, -5.02& +&3024016], [-2.618280876, -2.924109414, -5.023024016], [-3.899718554, -2.924109414, -5.023024016], [-2.618280876, -5.6238& +&60169, -1.041835583], [-3.899718554, -5.623860169, -1.041835583], [-2.618280876, -5.623860169, -2.323273261], [-3.899718& +&554, -5.623860169, -2.323273261], [-6.59946931, -2.924109414, -1.041835583], [-6.59946931, -1.642671736, -2.323273261], & +&[-6.59946931, -2.924109414, -2.323273261], [-0.869327056, -4.673063234, -0.935087007], [-5.648672375, -4.673063234, -0.9& +&35087007], [-0.869327056, -4.673063234, -2.430021836], [-5.648672375, -4.673063234, -2.430021836], [-5.648672375, -3.030& +&857989, 0.707118238], [-0.869327056, -1.53592316, -4.072227081], [-5.648672375, -1.53592316, -4.072227081], [-0.86932705& +&6, -3.030857989, -4.072227081], [-5.648672375, -3.030857989, -4.072227081], [-2.511532301, -4.673063234, 0.707118238], [& +&-4.00646713, -4.673063234, 0.707118238], [-2.511532301, 0.106282085, -4.072227081], [-4.00646713, 0.106282085, -4.072227& +&081], [-2.511532301, -4.673063234, -4.072227081], [-4.00646713, -4.673063234, -4.072227081], [-1.889446574, -3.652943716& +&, 1.185969025], [-4.628552856, -3.652943716, 1.185969025], [-1.889446574, -0.913837434, -4.551077868], [-4.628552856, -0& +&.913837434, -4.551077868], [-1.889446574, -3.652943716, -4.551077868], [-4.628552856, -3.652943716, -4.551077868], [-1.8& +&89446574, -5.151914021, -0.313001281], [-4.628552856, -5.151914021, -0.313001281], [-1.889446574, -5.151914021, -3.05210& +&7563], [-4.628552856, -5.151914021, -3.052107563], [-6.127523162, -3.652943716, -0.313001281], [-6.127523162, -0.9138374& +&34, -3.052107563], [-0.390476269, -3.652943716, -3.052107563], [-6.127523162, -3.652943716, -3.052107563], [-1.603277614& +&, -5.322858077, -1.682554422], [-4.914721817, -5.322858077, -1.682554422], [-0.219532213, -3.939112676, -1.682554422], [& +&-6.298467217, -3.939112676, -1.682554422], [-1.603277614, -2.283390575, -4.722021924], [-4.914721817, -2.283390575, -4.7& +&22021924], [-6.298467217, -2.283390575, -3.338276523], [-3.258999715, -3.939112676, 1.35691308], [-3.258999715, -0.62766& +&8473, -4.722021924], [-3.258999715, -3.939112676, -4.722021924], [-3.258999715, -5.322858077, -0.02683232], [-3.25899971& +&5, -5.322858077, -3.338276523], [1.804270318, -0.563310681, -5.034717734], [4.247181941, -3.006222304, -3.246382307], [-& +&0.638641305, -3.006222304, -3.246382307], [2.587540304, 0.219959305, -4.88714891], [1.021000332, 0.219959305, -4.8871489& +&1], [2.587540304, -1.346580667, -4.88714891], [1.021000332, -1.346580667, -4.88714891], [2.587540304, -4.646988907, -1.5& +&8674067], [1.021000332, -4.646988907, -1.58674067], [4.725612342, -3.484652705, -1.717239338], [4.725612342, -1.47707933& +&5, -3.724812708], [-1.117071706, -1.477079335, -3.724812708], [2.718038972, 2.358031343, 2.117871339], [0.890501664, 2.3& +&58031343, -3.724812708], [2.718038972, -3.484652705, -3.724812708], [0.890501664, -3.484652705, -3.724812708], [3.478530& +&234, 1.110949235, 2.703259853], [0.130010403, 1.110949235, -4.310201222], [3.478530234, -2.237570596, -4.310201222], [0.& +&130010403, -2.237570596, -4.310201222], [3.478530234, -4.070041219, -2.4777306], [0.130010403, -4.070041219, -2.4777306]& +&, [5.311000856, -2.237570596, -2.4777306], [-0.219827223, -4.27901798, -0.803470684], [5.519977618, -2.587408223, -0.803& +&470684], [3.82836786, -0.563310681, -4.519177984], [-0.219827223, -0.563310681, -4.519177984], [1.804270318, 1.460786861& +&, 2.912236615], [1.804270318, 1.460786861, -4.519177984], [1.804270318, -2.587408223, -4.519177984], [1.804270318, 3.152& +&396619, -2.827568226], [1.804270318, -4.27901798, -2.827568226], [-0.53330088, 5.285034929, -0.287794111], [-0.53330088,& +& 1.05378788, 3.943452939], [-0.53330088, 1.05378788, -4.51904116], [1.909610743, 3.496699503, 2.155117512], [-2.97621250& +&3, 3.496699503, 2.155117512], [1.909610743, 3.496699503, -2.730705734], [-2.976212503, 3.496699503, -2.730705734], [0.24& +&9969106, 1.837057866, 3.795884115], [-1.316570866, 1.837057866, 3.795884115], [0.249969106, 0.270517894, 3.795884115], [& +&-1.316570866, 0.270517894, 3.795884115], [0.249969106, 1.837057866, -4.371472337], [-1.316570866, 1.837057866, -4.371472& +&337], [0.249969106, 0.270517894, -4.371472337], [-1.316570866, 0.270517894, -4.371472337], [0.249969106, 5.137466106, 0.& +&495475875], [-1.316570866, 5.137466106, 0.495475875], [0.249969106, 5.137466106, -1.071064097], [-1.316570866, 5.1374661& +&06, -1.071064097], [2.388041144, 3.975129904, 0.625974543], [-3.454642904, 3.975129904, -1.201562765], [2.388041144, 1.9& +&67556534, 2.633547913], [-3.454642904, 1.967556534, -3.209136135], [0.380467774, 3.975129904, 2.633547913], [-1.44706953& +&4, 3.975129904, 2.633547913], [-1.447069534, -1.867554144, 2.633547913], [0.380467774, 3.975129904, -3.209136135], [-1.4& +&47069534, 3.975129904, -3.209136135], [1.140959035, 2.728047795, 3.218936427], [-2.207560796, 2.728047795, 3.218936427],& +& [-2.207560796, -0.620472036, 3.218936427], [1.140959035, 2.728047795, -3.794524649], [-2.207560796, 2.728047795, -3.794& +&524649], [1.140959035, 4.560518418, 1.386465804], [-2.207560796, 4.560518418, 1.386465804], [1.140959035, 4.560518418, -& +&1.962054026], [-2.207560796, 4.560518418, -1.962054026], [1.490796661, 4.769495179, -0.287794111], [-2.557398422, 4.7694& +&95179, -0.287794111], [1.490796661, 1.05378788, 3.427913189], [-2.557398422, 1.05378788, 3.427913189], [-2.557398422, 1.& +&05378788, -4.00350141], [-0.53330088, 3.077885421, 3.427913189], [-0.53330088, -0.970309662, 3.427913189], [-0.53330088,& +& 3.077885421, -4.00350141], [-0.53330088, -0.970309662, -4.00350141], [-0.53330088, 4.769495179, 1.736303431], [-0.53330& +&088, 4.769495179, -2.311891653], [6.387737136, -2.556188229, 1.263528725], [2.156490087, -6.787435278, 1.263528725], [2.& +&156490087, -2.556188229, 5.494775775], [4.59940171, -0.113276606, 3.706440348], [-0.286421536, -0.113276606, 3.706440348& +&], [4.59940171, -4.999099852, 3.706440348], [-0.286421536, -4.999099852, 3.706440348], [4.59940171, -4.999099852, -1.179& +&382898], [-0.286421536, -4.999099852, -1.179382898], [2.939760073, -1.772918243, 5.347206951], [1.373220101, -1.77291824& +&3, 5.347206951], [2.939760073, -3.339458215, 5.347206951], [1.373220101, -3.339458215, 5.347206951], [2.939760073, -3.33& +&9458215, -2.8201495], [2.939760073, -6.639866455, 2.046798711], [1.373220101, -6.639866455, 2.046798711], [2.939760073, & +&-6.639866455, 0.480258739], [1.373220101, -6.639866455, 0.480258739], [6.240168313, -1.772918243, 2.046798711], [6.24016& +&8313, -3.339458215, 2.046798711], [-1.927188139, -3.339458215, 2.046798711], [6.240168313, -1.772918243, 0.480258739], [& +&6.240168313, -3.339458215, 0.480258739], [5.077832111, 0.365153795, 2.177297379], [5.077832111, -5.477530253, 2.17729737& +&9], [-0.764851937, -5.477530253, 2.177297379], [5.077832111, -5.477530253, 0.349760071], [-0.764851937, -5.477530253, 0.& +&349760071], [5.077832111, -1.642419575, 4.184870749], [-0.764851937, -1.642419575, 4.184870749], [5.077832111, -3.469956& +&883, 4.184870749], [-0.764851937, -3.469956883, 4.184870749], [5.077832111, -3.469956883, -1.657813299], [3.070258741, 0& +&.365153795, 4.184870749], [1.242721433, 0.365153795, 4.184870749], [3.070258741, -5.477530253, 4.184870749], [1.24272143& +&3, -5.477530253, 4.184870749], [3.070258741, -5.477530253, -1.657813299], [1.242721433, -5.477530253, -1.657813299], [3.& +&830750002, -0.881928314, 4.770259263], [0.482230172, -0.881928314, 4.770259263], [3.830750002, -4.230448144, 4.770259263& +&], [0.482230172, -4.230448144, 4.770259263], [3.830750002, -4.230448144, -2.243201813], [0.482230172, -4.230448144, -2.2& +&43201813], [3.830750002, 0.950542309, 2.937788641], [3.830750002, -6.062918767, 2.937788641], 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[-6.515984673, 2.0372974, 3.998142437], [-3.875886135, -0.602801138, 3.998142437], [-6.515984673, -& +&0.602801138, 3.998142437], [-4.772688422, 1.140495113, 4.884745429], [-5.619182386, 1.140495113, 4.884745429], [-4.77268& +&8422, 0.294001149, 4.884745429], [-5.619182386, 0.294001149, 4.884745429], [-4.772688422, -1.489404131, 3.10134015], [-5& +&.619182386, -1.489404131, 3.10134015], [-6.774508844, -0.861325309, 3.171856279], [-3.617361964, 1.211011242, 4.25666660& +&7], [-6.774508844, 1.211011242, 4.256666607], [-3.617361964, 0.22348502, 4.256666607], [-6.774508844, 0.22348502, 4.2566& +&66607], [-4.702172293, 2.295821571, 4.256666607], [-5.689698515, 2.295821571, 4.256666607], [-4.702172293, -0.861325309,& +& 4.256666607], [-5.689698515, -0.861325309, 4.256666607], [-4.291233999, 1.621949536, 4.572986556], [-6.100636809, 1.621& +&949536, 4.572986556], [-4.291233999, -0.187453274, 4.572986556], [-6.100636809, -0.187453274, 4.572986556], [-4.29123399& +&9, 2.61214152, 3.582794573], 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0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345& +&189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189& +&, 0.178345189, 0.070423299, 0.180161591, 0.180161591, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0& +&.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.18& +&2903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.17651& +&4367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.17834518& +&9, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.070423299, 0.070423299, 0.180161591, 0.180161591, & +&0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.1& +&82903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.1765& +&14367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.1783451& +&89, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.180161591, 0.180161591,& +& 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.& +&182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176& +&514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514& +&367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189& +& /) +real(wp), parameter, dimension(890) :: su_4methyl2pentanone_xtb = (/ -0.010292253, -0.009756322, -0.009323909, -0.006555& +&516, -0.0097553, -0.005932357, -0.009887205, -0.009638901, -0.000113133, -0.000607564, -0.00973329, -0.009465747, -0.009& +&318237, -0.009409183, -0.009684785, -0.00960286, -0.009694471, -0.009775257, -0.009680731, -0.01082109, -0.009792169, -0& +&.010760549, -0.009181962, -0.010128911, -0.009542085, -0.008525915, -0.010754671, -0.009841056, -0.009995458, -0.0092702& +&46, -0.009902661, -0.009309208, -0.000943765, -0.002326945, -0.009790203, -0.009720027, -0.009342761, -0.01021886, -0.01& +&0795561, -0.009989682, -0.00954568, -0.009562771, -0.010076659, -0.009264501, -0.009755677, -0.009748662, -0.009585457, & +&-0.009781507, -0.010519307, -0.009440382, -0.00987685, -0.009675279, -0.009095069, -0.009115381, -0.009714239, -0.009193& +&953, -0.009978209, -0.010093346, -0.010475443, -0.009716556, -0.009212178, -0.009628764, 1.9453e-05, -0.000208067, -0.00& +&1426574, 0.000190863, 0.000256014, 0.0001099, -0.000328459, 3.003e-05, -5.5308e-05, 0.000318204, 0.000155611, -0.0001050& +&74, 0.000153778, 0.000905096, -0.000134186, -0.001103036, 0.000270759, 0.000881434, -8.3289e-05, -0.001561068, 4.876e-05& +&, -0.001699414, 0.00020674, -0.000120418, 0.000344615, 0.000369741, -0.000314386, 0.000831443, 0.000537218, -0.000197429& +&, 1.9303e-05, 1.4062e-05, 0.002446618, 0.001056815, -1.9126e-05, 0.001638607, 0.000808445, 0.000244603, 0.001015611, 0.0& +&00148673, 0.000768609, 0.00136214, 0.001348904, 0.001018472, 0.000639139, -0.00077604, -0.00194134, 0.002283951, 0.00302& +&4573, 0.00187474, 0.002331699, 0.000368486, 0.001685101, 0.000820681, -2.5828e-05, 0.001197184, 0.002027085, -0.00086817& +&, 0.00020354, 0.000245783, 0.000597937, 0.001680434, -0.000409919, 0.000752815, 0.000534407, 0.00194396, 0.003237393, 0.& +&001456917, 0.001945008, 0.001923029, 0.003347727, 0.000554652, 0.000672528, -0.000524759, 0.000125714, 0.000291751, 0.00& +&0804636, -0.002284145, 0.002264685, 0.00042769, -0.000379796, -0.000222892, -7.4264e-05, -0.000271723, 0.000312759, -9.5& +&113e-05, -0.000376694, -0.000562755, -0.001860398, -0.000497411, -0.000321245, 9.9083e-05, 8.8931e-05, -0.000129411, -5.& +&0282e-05, -0.000323677, -0.000242601, -0.000320704, -0.000370058, -0.000220142, -0.00187636, -0.000256765, -0.000602871,& +& -9.4e-08, -0.000288497, -0.000819754, -0.000786753, -0.001649549, -4.4854e-05, -0.000112889, 0.000186676, -0.000241809,& +& -0.00069792, -0.000678413, -0.000130083, -0.000271898, -0.000403013, -0.000350918, -0.000827768, -0.00064264, -6.5437e-& +&05, -6.1251e-05, -0.000151957, -0.000597913, -0.001715532, -0.00025723, -1.8574e-05, -0.000464043, -0.000382791, -0.0007& +&02938, -0.000303772, -0.00021927, -1.2956e-05, -0.00076476, -0.000864975, -0.000696144, -0.000259671, -0.000587927, -0.0& +&00725877, -0.002099906, -6.112e-06, -8.0279e-05, 0.000106143, -0.000767373, -0.000474248, -0.00080053, -9.1372e-05, -0.0& +&0091859, -0.00040254, -0.000272108, -0.000304092, 9.8625e-05, 0.000226631, -0.000210075, -2.4875e-05, 7.8812e-05, 0.0001& +&5401, -0.000270339, 0.000166169, 0.000256771, -0.000302058, -0.000515547, -0.00039155, -0.000128377, -5.953e-06, 2.768e-& +&06, -0.000159012, -9.9449e-05, -0.00031786, 0.000313617, 0.000298002, 0.000171261, 0.000169665, -0.000636666, 0.00016952& +&7, -6.2255e-05, 9.5827e-05, -0.000222407, 6.6924e-05, 1.976e-06, -0.000392659, -8.287e-05, 0.000379771, -0.000885994, 0.& +&000169187, 1.756e-06, 0.000181977, -0.000212441, -3.5457e-05, -0.000500254, -2.7221e-05, -0.000384365, -0.00066769, -0.0& +&0028499, -0.000126521, -0.000538552, -4.9695e-05, -0.000373226, 3.5544e-05, -0.000368685, -6.8025e-05, -0.000368461, 0.0& +&00224072, 0.000386332, -0.000103992, 0.000142511, 0.000272759, -0.000453046, 0.000224806, -0.00013539, 2.1792e-05, -0.00& +&0590029, 0.000233913, 0.000482208, -0.000521256, -0.00019779, -0.000746118, -7.0947e-05, -0.000161643, 8.3389e-05, -0.00& +&0325492, 0.000239259, 0.000103823, -0.000779061, -0.000600147, -0.00056716, 9.1536e-05, -0.000385639, -0.000405932, 0.00& +&114376, 0.003082772, -0.000874165, 0.000843917, 0.001384543, 0.004090038, 0.002485381, 0.001764113, -0.000720946, -0.001& +&720888, 0.000503895, 0.000637854, 0.000362351, 7.9414e-05, 0.001239762, 0.001277657, 5.9219e-05, 0.000679562, 0.00123006& +&1, -0.001380233, -0.000890803, 0.002061064, 0.002293047, 0.000827662, 0.001124258, 0.001154003, -0.000357193, 0.00057715& +&9, 4.584e-06, 0.000283462, 0.000719258, 0.002151457, 9.1941e-05, 0.000978026, 0.001020494, 0.000166781, -0.000698299, 0.& +&000643286, 3.3474e-05, 0.000337116, 0.000346815, -0.000652736, 0.003793394, 0.001196618, 7.4164e-05, -0.001193764, -7.49& +&99e-05, -0.002099579, 0.003038149, 0.001360278, -0.000555244, 0.001684693, 0.001466805, -0.001139042, 0.001048793, 0.001& +&255465, 7.095e-06, 0.000184844, -0.00123856, -0.000421586, -0.001516102, 0.001216719, 0.001304324, -0.00081164, -0.00163& +&0094, 0.000191809, 0.000169229, -0.002208498, 0.001350394, 0.001186501, 0.00130153, 8.6658e-05, 0.001690236, 0.001532296& +&, 0.001123651, 5.88e-07, 0.001836168, -0.000445979, 0.00262986, 0.001768702, 0.000908588, 0.001837881, 0.001218404, 0.00& +&0267553, 0.002614856, 0.002303288, 0.000836398, 0.001801121, 0.002080051, 0.00199743, -0.00015888, 0.002752226, 0.002302& +&805, 0.000755688, 0.001391745, -0.000215952, 0.001391984, -0.000664436, 0.002769007, 0.002051734, -0.000400175, 0.000841& +&507, 0.001608941, 0.001192516, -0.001775075, 0.000715369, 0.001394973, 0.001353421, -0.000793086, 0.002237778, 0.0018863& +&66, -0.000384226, 0.001559547, 0.000303245, 0.001886376, 0.001897291, 0.000756263, 0.001512639, 0.000398282, 0.002104876& +&, 0.000940221, 0.001182791, 0.002035186, -0.000140586, 0.000946788, 0.000343302, 0.001307325, 0.001459842, 0.000402387, & +&0.001345777, 0.001234622, 0.001425071, 0.001365418, 0.000551315, 0.00105283, 0.000340626, -0.001003608, 4.9711e-05, 0.00& +&1126898, 0.000909271, 0.000306404, 4.1024e-05, 0.001188982, 0.001664456, 0.000625212, 0.000936455, 0.001557911, 0.001349& +&304, 0.001024703, 0.001502215, 0.000259274, -0.001615823, 5.677e-06, 0.001315848, 0.001644834, -6.6029e-05, 0.000631855,& +& 0.001295853, 0.001173107, 0.004707555, 0.004113475, 0.004651859, 0.004890484, 0.004726201, 0.004789498, 0.001907336, 0.& +&00213949, 0.003615501, 0.003738155, 0.004861945, 0.004719753, 0.000582974, 0.001492133, 0.003867921, 0.004870226, 0.0032& +&08521, 0.00387873, 0.004801074, 0.004807615, 0.004772515, 0.004905227, 0.000610966, 0.001001601, 0.004668417, 0.00463315& +&2, 0.002274651, 0.00357928, 0.003896607, 0.004533249, 0.001234637, 0.002826613, 0.003344702, 0.004740227, 0.000637729, 0& +&.004926721, 0.001129311, 0.004600081, 0.004348023, 0.005091007, 0.004549613, 0.004490906, 0.00448231, 0.004892014, 0.003& +&078477, 0.002850932, 1.9794e-05, 5.543e-06, 0.002253379, 0.001790119, 0.004276648, 0.00493599, 0.002887043, 0.002350506,& +& 0.004602858, 0.004408388, 0.000128903, 0.000287907, 0.004503719, 0.004517226, 0.003327662, 0.00340886, 0.004227495, 0.0& +&04082988, 0.002858594, 0.001230582, 0.000784446, 0.000454027, 0.004450476, 0.004878557, 0.001685838, 0.004524009, 0.0033& +&44486, 0.00450577, 0.001962112, 0.001252707, 0.00175665, 0.001936617, 0.000539682, 0.001681272, 0.000245236, 0.001900106& +&, 0.000539725, 0.001511816, 0.002010225, 0.001755398, 0.001987526, 0.00193041, 0.001958607, 4.7677e-05, 0.001094182, 0.0& +&01101581, 0.002005827, 0.000528002, 0.00176869, 0.000200474, 0.000288969, 0.001784276, 0.001825284, 0.001984685, 2.608e-& +&06, 0.000192596, 0.002005712, 0.000870054, 0.001999305, 0.001961374, 0.000482304, 0.001983145, 3.1e-08, 0.001128401, 0.0& +&01405277, 0.001915093, 0.000570855, 0.000418231, 0.001377269, 0.000627375, 0.002285551, 0.002269687, 0.001990764, 0.0001& +&77817, 0.002283414, 0.002298609, 0.002255025, 0.00219467, 0.001784704, 0.00147305, 0.000347721, 8.36e-07, 0.001640277, 0& +&.000410582, 0.002326793, 0.001682166, 0.00170704, 0.000496019, 0.002267054, 0.002256829, 0.000170174, 3.1087e-05, 0.0022& +&74059, 0.002248964, 0.001724386, 0.001015218, 0.002262078, 0.001952059, 0.001879344, 0.000467095, 6.491e-05, 0.00076502,& +& 0.000167844, 0.002293746, 0.002106211, 0.001333871, 6.1795e-05, 0.002275655, 0.001434819, 0.002379743, 0.001031998, 0.0& +&00944416, 0.001307338, 0.000936514, 9.0157e-05, 0.00040973, 0.001305081, 0.000275647, 0.001133053, 0.001060432, 0.001332& +&416, 0.000418597, 0.001420587, 0.001191763, 0.000446192, 0.001200714, -0.00069612, 2.9792e-05, 0.001063221, 0.000862942,& +& 0.00105307, 0.000276923, 0.0, 0.001313852, 0.001428131, 0.000362433, 0.001379418, 3.4689e-05, 0.001422201, 0.001098006,& +& 0.000387525, 0.001273645, 0.000130673, 1.01e-07, 0.000816437, 0.000458264, 0.002068641, 0.001154861, 0.001835638, 1.361& +&9e-05, 0.002058754, 1.003e-06, 0.000535316, 0.001682859, 0.001966663, 0.000351035, 0.001707782, 0.002126578, 0.001932818& +&, 0.002083798, 0.002043567, 5.32e-07, 0.002084825, 9.497e-05, 0.001208444, 0.001308178, 0.002132579, 0.000532727, 0.0018& +&18583, 0.000129041, 0.00031994, 1.2443e-05, 0.001886223, 0.001894566, 0.002109974, 0.000313461, 0.002119596, 0.001103726& +&, 0.002106145, 0.002101286, 0.000654063, 0.002096527, 1.018e-06, 0.001208553, 0.001611837, 0.002092232, 0.000516593, 0.0& +&00170856, 0.001297493, 0.001017042, 0.002343889, 0.002341253, 0.002142151, 5.92e-05, 0.002354592, 0.002385437, 0.0022776& +&35, 0.002137469, 0.002032888, 0.001770926, 0.00022313, 6.4369e-05, 0.000437587, 1.43e-07, 0.001898338, 0.000588015, 2.38& +&11e-05, 0.00240397, 0.001671826, 0.001592912, 0.002383801, 0.002333033, 3.4739e-05, 0.002384986, 0.002367312, 0.00150317& +&5, 0.000681396, 0.002368728, 0.002153247, 0.002008832, 0.00050907, 2.4003e-05, 0.001135357, 0.000275477, 0.00031903, 0.0& +&02418071, 0.002076976, 0.00131869, 0.002343885, 0.001105654, 0.002457943, 0.001808366, 0.002005373, 0.002022814, 0.00206& +&7532, 0.002136275, 0.002058695, 0.001346779, 0.001514943, 0.000866915, 0.001069318, 0.00207262, 0.002105411, 2.634e-06, & +&0.000282127, 0.001249885, 0.001836546, 0.001408011, 0.002103531, 5.5126e-05, 0.000564157, 0.002083106, 0.002099069, 0.00& +&2130731, 0.002111421, 7.3257e-05, 0.000312491, 7.53e-07, 6.7681e-05, 0.002070468, 0.002053924, 0.000786466, 0.001652754,& +& 0.001176452, 0.0016866, 2.32e-06, 0.000422228, 0.001493497, 0.001948179, 1.9202e-05, 0.000585242, 0.002094429, 0.000118& +&374, 2.626e-06, 0.002110505, 0.004803532, 0.002182838, 0.001609187, 0.004234589, 0.003726044, 0.000316195, 0.000264855, & +&0.004782436, 0.004768, 0.004731115, 0.004806141, 0.004932819, 0.003575772, 0.005102623, 0.004264479, 0.000118584, 0.0031& +&22075, 0.003001036, 0.004877239, 0.004645577, 7.048e-05, 1.9046e-05, 0.002511667, 0.002084287, 0.004729031, 0.004548044,& +& 0.004759145, 0.004838028, 0.000576752, 0.000148654, 0.001514464, 0.001092294, 0.004861015, 0.004537124, 0.002712072, 0.& +&001357387, 0.000350066, 0.003398615, 0.004831734, 0.004932742, 0.003597459, 0.000481389, 0.000299191, 0.001656868, 0.001& +&298699, 0.003797227, 0.000890136, 0.002234449, 0.001295047, 0.002393595, 0.003153264, 0.003738514, 0.003556993, 0.003767& +&619, 1.2162e-05, 0.003705581, 0.000636855, 0.003388325, 2.9554e-05, 0.000900294, 0.003731554, 0.003384436, 0.003727542, & +&0.001332914, 0.003789457, 0.001849146, 0.003786831, 0.000857677, 0.003455008, 0.003363113, 0.003504315, 0.003515273, 0.0& +&02204397, 0.003772325, 0.003316056, 0.002393759, 0.003762813, 0.001249792, 0.001378915, 0.005118219, 0.002509111, 0.0017& +&85384, 0.004774952, 0.003901332, 0.005188144, 0.005067607, 0.005102647, 0.005167484, 0.000319744, 0.000240314, 9.1133e-0& +&5, 0.004786193, 0.003891973, 0.005434381, 0.004521745, 0.003555046, 0.003319843, 0.005119531, 0.00510608, 0.00516423, 0.& +&004891281, 0.005269516, 0.005291432, 0.000125214, 3.1114e-05, 0.002665595, 0.002174718, 0.000686329, 0.000153786, 0.0021& +&23855, 0.001064703, 0.005223639, 0.004964684, 0.002695424, 0.001399471, 0.005208136, 0.005223809, 0.000457056, 0.0036806& +&62 /) +real(wp), parameter, dimension(890) :: spot_4methyl2pentanone_xtb = (/ -0.08025446, -0.120421119, 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0.& +&026553647, 0.014413768, 0.019194648, 0.025909279, 0.01618891, 0.016999542, 0.012177944, 0.012233553, 0.025469953, 0.0287& +&34241, 0.024425151, 0.027222292, 0.020323076, 0.034762729, 0.020037048, 0.031612517, 0.016087132, 0.021700792, 0.0121438& +&41, 0.013538635, 0.020997744, 0.02318588, 0.017888876, 0.020851933, 0.009713655, 0.008914537, 0.023540757, 0.031152134, & +&0.021901672, 0.027297347, 0.017350516, 0.029260776, 0.022605827, 0.030997385, 0.017689965, 0.036223273, 0.014224255, 0.0& +&15846469, 0.014091662, 0.021765501, 0.019593606, 0.007828276, 0.027273985, 0.02406763, 0.062395006, 0.073614981, 0.05986& +&6162, 0.066927575, 0.051243567, 0.050566969, 0.045287546, 0.065339708, 0.06156394, 0.063393114, 0.059469991, 0.073562447& +&, 0.056887099, 0.071682482, 0.05403963, 0.045629782, 0.068711682, 0.064064107, 0.059445899, 0.05415649, 0.073254033, 0.0& +&63666129, 0.059371009, 0.048284879, 0.069152373, 0.060695803, 0.06493144, 0.055719956, 0.078869298, 0.055801946, 0.07551& +&6282, 0.049729969, 0.068410001, 0.057829125, 0.078147216, 0.053097448, 0.068263129, 0.052819198, 0.06485921, 0.05915083,& +& 0.020284297, -0.032735378, -0.01132935, 0.014162604, 0.022856044, -0.007342958, 0.001745537, -0.012815952, -0.015449587& +&, -0.027409028, 0.025309576, 0.019050299, 0.021251094, 0.014513891, 0.034372683, 0.006297262, 0.029727327, -0.00128057, & +&0.032107157, 0.024450414, 0.013908333, 0.0034713, -0.028062028, 0.013644662, -0.011433837, 0.000998597, -0.018089839, 0.& +&030980319, 0.017063321, 0.022154969, 0.005688247, -0.007658094, 0.028067547, 0.010204815, 0.002739661, 0.025548073, 0.01& +&3743114, -0.034243683, -0.045548241, 0.053636677, 0.067709875, 0.057347415, 0.043794561, 0.040292064, 0.057169047, 0.055& +&04755, 0.051785925, 0.050154781, 0.02309787, 0.023763444, 0.033621955, 0.062572104, 0.052478397, 0.0539712, 0.046783756,& +& 0.064715469, 0.061162558, 0.040584971, 0.039679597, 0.061870858, 0.056349758, 0.048653116, 0.045674802, 0.070605685, 0.& +&062427218, 0.033167861, 0.032601232, 0.07005763, 0.053199458, 0.049921826, 0.041692811, 0.05645979, 0.051210619, 0.06152& +&5458, 0.048158332, 0.059759311, 0.045761823, 0.066423071, 0.032581145 /) diff --git a/DB/xtb/aceticacid.fh b/DB/xtb/aceticacid.fh new file mode 100644 index 0000000..3c9f732 --- /dev/null +++ b/DB/xtb/aceticacid.fh @@ -0,0 +1,332 @@ +!>COSMO file for aceticacid from xtb +real(wp), parameter :: area_aceticacid_xtb = 163.3146926407301, volume_aceticacid_xtb = 0, energy_aceticacid_xtb = -14.4722253857 +integer, parameter, dimension(8) :: aid_aceticacid_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8 /) +real(wp), parameter, dimension(8,3) :: axyz_aceticacid_xtb = reshape(btoa*(/ [-1.50047382010723, 2.39973510276194, 0.0],& +& [-2.81284831012951, -1.64108547448168, 0.0], [1.66457410450689, -0.74025804917254, 0.0], [-1.09259873533703, -0.1166576& +&0078507, 0.0], [2.56435169349755, 0.09230477729256, -1.66597031420981], [2.56435169349755, 0.09230477729256, 1.665970314& +&20981], [1.92684408294458, -2.78184142676739, 0.0], [-3.3142007088728, 2.69549789385961, 0.0] /), shape(axyz_aceticacid_& +&xtb),order=(/2,1/)) +character(len=2), parameter, dimension(8) :: aelement_aceticacid_xtb = (/ 'o', 'o', 'c', 'c', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(452) :: sid_aceticacid_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& +&, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& +&, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& +&, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3& +&, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3& +&, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3& +&, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4& +&, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5& +&, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6& +&, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7& +&, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8& +&, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 /) +real(wp), parameter, dimension(452,3) :: sxyz_aceticacid_xtb = reshape(btoa*(/ [-1.50047382, 5.860916747, 0.0], [-1.5004& +&7382, 2.399735103, 3.461181644], [-1.50047382, 2.399735103, -3.461181644], [0.497840334, 4.398049257, 1.998314154], [-3.& +&498787974, 4.398049257, 1.998314154], [0.497840334, 4.398049257, -1.998314154], [-3.498787974, 4.398049257, -1.998314154& +&], [-0.859754981, 3.040453942, 3.340469595], [-2.141192659, 3.040453942, 3.340469595], [-0.859754981, 1.759016264, 3.340& +&469595], [-2.141192659, 1.759016264, 3.340469595], [-0.859754981, 3.040453942, -3.340469595], [-2.141192659, 3.040453942& +&, -3.340469595], [-0.859754981, 1.759016264, -3.340469595], [-2.141192659, 1.759016264, -3.340469595], [-0.859754981, 5.& +&740204697, 0.640718839], [-2.141192659, 5.740204697, 0.640718839], [-0.859754981, 5.740204697, -0.640718839], [-2.141192& +&659, 5.740204697, -0.640718839], [1.839995774, 3.040453942, 0.640718839], [-4.840943415, 1.759016264, 0.640718839], [1.8& +&39995774, 3.040453942, -0.640718839], [-4.840943415, 1.759016264, -0.640718839], [0.889198839, 4.789407762, 0.747467414]& +&, [-3.890146479, 4.789407762, 0.747467414], [0.889198839, 4.789407762, -0.747467414], [-3.890146479, 4.789407762, -0.747& +&467414], [0.889198839, 3.147202517, 2.389672659], [-3.890146479, 3.147202517, 2.389672659], [-3.890146479, 1.652267688, & +&2.389672659], [0.889198839, 3.147202517, -2.389672659], [-3.890146479, 3.147202517, -2.389672659], [-3.890146479, 1.6522& +&67688, -2.389672659], [-0.753006406, 4.789407762, 2.389672659], [-2.247941235, 4.789407762, 2.389672659], [-0.753006406,& +& 4.789407762, -2.389672659], [-2.247941235, 4.789407762, -2.389672659], [-0.130920679, 3.769288244, 2.868523446], [-2.87& +&0026961, 3.769288244, 2.868523446], [-2.870026961, 1.030181962, 2.868523446], [-0.130920679, 3.769288244, -2.868523446],& +& [-2.870026961, 3.769288244, -2.868523446], [-2.870026961, 1.030181962, -2.868523446], [-0.130920679, 5.268258549, 1.369& +&553141], [-2.870026961, 5.268258549, 1.369553141], [-0.130920679, 5.268258549, -1.369553141], [-2.870026961, 5.268258549& +&, -1.369553141], [1.368049626, 3.769288244, 1.369553141], [-4.368997266, 3.769288244, 1.369553141], [-4.368997266, 1.030& +&181962, 1.369553141], [1.368049626, 3.769288244, -1.369553141], [-4.368997266, 3.769288244, -1.369553141], [-4.368997266& +&, 1.030181962, -1.369553141], [0.155248282, 5.439202605, 0.0], [-3.156195922, 5.439202605, 0.0], [1.538993682, 4.0554572& +&04, 0.0], [-4.539941322, 4.055457204, 0.0], [0.155248282, 2.399735103, 3.039467502], [-3.156195922, 2.399735103, 3.03946& +&7502], [0.155248282, 2.399735103, -3.039467502], [-3.156195922, 2.399735103, -3.039467502], [-4.539941322, 2.399735103, & +&1.655722102], [-4.539941322, 2.399735103, -1.655722102], [-1.50047382, 4.055457204, 3.039467502], [-1.50047382, 4.055457& +&204, -3.039467502], [-1.50047382, 5.439202605, 1.655722102], [-1.50047382, 5.439202605, -1.655722102], [-6.274029954, -1& +&.641085474, 0.0], [-2.81284831, -5.102267119, 0.0], [-2.81284831, -1.641085474, 3.461181644], [-2.81284831, -1.641085474& +&, -3.461181644], [-4.811162464, 0.357228679, 1.998314154], [-0.814534156, -3.639399628, 1.998314154], [-4.811162464, -3.& +&639399628, 1.998314154], [-4.811162464, 0.357228679, -1.998314154], [-0.814534156, -3.639399628, -1.998314154], [-4.8111& +&62464, -3.639399628, -1.998314154], [-2.172129471, -1.000366635, 3.340469595], [-3.453567149, -1.000366635, 3.340469595]& +&, [-2.172129471, -2.281804314, 3.340469595], [-3.453567149, -2.281804314, 3.340469595], [-2.172129471, -1.000366635, -3.& +&340469595], [-3.453567149, -1.000366635, -3.340469595], [-2.172129471, -2.281804314, -3.340469595], [-3.453567149, -2.28& +&1804314, -3.340469595], [-2.172129471, -4.981555069, 0.640718839], [-3.453567149, -4.981555069, 0.640718839], [-2.172129& +&471, -4.981555069, -0.640718839], [-3.453567149, -4.981555069, -0.640718839], [-6.153317905, -1.000366635, 0.640718839],& +& [-6.153317905, -2.281804314, 0.640718839], [-6.153317905, -1.000366635, -0.640718839], [-6.153317905, -2.281804314, -0.& +&640718839], [-5.20252097, 0.748587185, 0.747467414], [-0.423175651, -4.030758134, 0.747467414], [-5.20252097, -4.0307581& +&34, 0.747467414], [-5.20252097, 0.748587185, -0.747467414], [-0.423175651, -4.030758134, -0.747467414], [-5.20252097, -4& +&.030758134, -0.747467414], [-5.20252097, -0.89361806, 2.389672659], [-5.20252097, -2.388552889, 2.389672659], [-5.202520& +&97, -0.89361806, -2.389672659], [-5.20252097, -2.388552889, -2.389672659], [-3.560315725, 0.748587185, 2.389672659], [-2& +&.065380896, -4.030758134, 2.389672659], [-3.560315725, -4.030758134, 2.389672659], [-3.560315725, 0.748587185, -2.389672& +&659], [-2.065380896, -4.030758134, -2.389672659], [-3.560315725, -4.030758134, -2.389672659], [-4.182401451, -0.27153233& +&4, 2.868523446], [-1.443295169, -3.010638615, 2.868523446], [-4.182401451, -3.010638615, 2.868523446], [-4.182401451, -0& +&.271532334, -2.868523446], [-1.443295169, -3.010638615, -2.868523446], [-4.182401451, -3.010638615, -2.868523446], [-1.4& +&43295169, -4.509608921, 1.369553141], [-4.182401451, -4.509608921, 1.369553141], [-1.443295169, -4.509608921, -1.3695531& +&41], [-4.182401451, -4.509608921, -1.369553141], [-5.681371756, -0.271532334, 1.369553141], [-5.681371756, -3.010638615,& +& 1.369553141], [-5.681371756, -0.271532334, -1.369553141], [-5.681371756, -3.010638615, -1.369553141], [-1.157126208, -4& +&.680552976, 0.0], [-4.468570412, -4.680552976, 0.0], [-5.852315812, 0.014636627, 0.0], [-5.852315812, -3.296807576, 0.0]& +&, [-1.157126208, -1.641085474, 3.039467502], [-4.468570412, -1.641085474, 3.039467502], [-1.157126208, -1.641085474, -3.& +&039467502], [-4.468570412, -1.641085474, -3.039467502], [-5.852315812, -1.641085474, 1.655722102], [-5.852315812, -1.641& +&085474, -1.655722102], [-2.81284831, 0.014636627, 3.039467502], [-2.81284831, -3.296807576, 3.039467502], [-2.81284831, & +&0.014636627, -3.039467502], [-2.81284831, -3.296807576, -3.039467502], [-2.81284831, -4.680552976, 1.655722102], [-2.812& +&84831, -4.680552976, -1.655722102], [5.895821154, -0.740258049, 0.0], [1.664574105, 3.490989, 0.0], [1.664574105, -4.971& +&505099, 0.0], [1.664574105, -0.740258049, 4.231247049], [1.664574105, -0.740258049, -4.231247049], [4.107485728, 1.70265& +&3574, 2.442911623], [4.107485728, -3.183169672, 2.442911623], [-0.778337518, -3.183169672, 2.442911623], [4.107485728, 1& +&.702653574, -2.442911623], [4.107485728, -3.183169672, -2.442911623], [-0.778337518, -3.183169672, -2.442911623], [2.447& +&84409, 0.043011937, 4.083678226], [0.881304119, 0.043011937, 4.083678226], [2.44784409, -1.523528035, 4.083678226], [0.8& +&81304119, -1.523528035, 4.083678226], [2.44784409, 0.043011937, -4.083678226], [0.881304119, 0.043011937, -4.083678226],& +& [2.44784409, -1.523528035, -4.083678226], [0.881304119, -1.523528035, -4.083678226], [2.44784409, 3.343420177, 0.783269& +&986], [2.44784409, -4.823936275, 0.783269986], [0.881304119, -4.823936275, 0.783269986], [2.44784409, 3.343420177, -0.78& +&3269986], [2.44784409, -4.823936275, -0.783269986], [0.881304119, -4.823936275, -0.783269986], [5.74825233, 0.043011937,& +& 0.783269986], [5.74825233, -1.523528035, 0.783269986], [5.74825233, 0.043011937, -0.783269986], [5.74825233, -1.5235280& +&35, -0.783269986], [4.585916128, 2.181083975, 0.913768654], [4.585916128, -3.661600073, 0.913768654], [4.585916128, 2.18& +&1083975, -0.913768654], [4.585916128, -3.661600073, -0.913768654], [4.585916128, 0.173510605, 2.921342024], [4.585916128& +&, -1.654026703, 2.921342024], [4.585916128, 0.173510605, -2.921342024], [4.585916128, -1.654026703, -2.921342024], [2.57& +&8342758, 2.181083975, 2.921342024], [0.750805451, 2.181083975, 2.921342024], [2.578342758, -3.661600073, 2.921342024], [& +&0.750805451, -3.661600073, 2.921342024], [2.578342758, 2.181083975, -2.921342024], [0.750805451, 2.181083975, -2.9213420& +&24], [2.578342758, -3.661600073, -2.921342024], [0.750805451, -3.661600073, -2.921342024], [3.33883402, 0.934001866, 3.5& +&06730538], [-0.009685811, 0.934001866, 3.506730538], [3.33883402, -2.414517965, 3.506730538], [-0.009685811, -2.41451796& +&5, 3.506730538], [3.33883402, 0.934001866, 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-0.740258049, -2.024097542], [1.664574105, 1.283839493, 3.715707299], [1.66457& +&4105, -2.764355591, 3.715707299], [1.664574105, 1.283839493, -3.715707299], [1.664574105, -2.764355591, -3.715707299], [& +&1.664574105, 2.97544925, 2.024097542], [1.664574105, -4.455965349, 2.024097542], [1.664574105, 2.97544925, -2.024097542]& +&, [1.664574105, -4.455965349, -2.024097542], [-5.323845785, -0.116657601, 0.0], [-1.092598735, -4.34790465, 0.0], [-1.09& +&2598735, -0.116657601, 4.231247049], [-1.092598735, -0.116657601, -4.231247049], [1.350312888, 2.326254022, 2.442911623]& +&, [-3.535510358, 2.326254022, 2.442911623], [1.350312888, 2.326254022, -2.442911623], [-3.535510358, 2.326254022, -2.442& +&911623], [-0.309328749, 0.666612385, 4.083678226], [-1.875868721, 0.666612385, 4.083678226], [-0.309328749, -0.899927587& +&, 4.083678226], [-1.875868721, -0.899927587, 4.083678226], [-0.309328749, 0.666612385, -4.083678226], [-1.875868721, 0.6& +&66612385, -4.083678226], [-0.309328749, 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0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151& +&059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903& +&957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957& +&, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0& +&.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.17& +&8345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189 /) +real(wp), parameter, dimension(452) :: su_aceticacid_xtb = (/ -0.002866563, -0.00503402, -0.00503402, -0.004487269, 0.00& +&108011, -0.004487269, 0.00108011, -0.005008672, -0.001810361, -0.004325972, -0.004785539, -0.005008672, -0.001810361, -0& +&.004325972, -0.004785539, -0.00474031, -0.000437109, -0.00474031, -0.000437109, -0.003927295, -0.000237422, -0.003927295& +&, -0.000237422, -0.004948238, -0.00113918, -0.004948238, -0.00113918, -0.005907662, 6.6653e-05, -0.003417844, -0.0059076& +&62, 6.6653e-05, -0.003417844, -0.004743154, -0.000920006, -0.004743154, -0.000920006, -0.005014963, 0.001035647, -0.0004& +&53133, -0.005014963, 0.001035647, -0.000453133, -0.004918861, 0.001128244, -0.004918861, 0.001128244, -0.005761811, -0.0& +&01330271, -0.001999777, -0.005761811, -0.001330271, -0.001999777, -0.005466908, 0.001285823, -0.006071338, -3e-09, -0.00& +&6439774, -0.000859249, -0.006439774, -0.000859249, -0.002696985, -0.002696985, -0.003438896, -0.003438896, -0.003071738,& +& -0.003071738, -0.009363295, -0.00956123, -0.010507975, -0.010507975, -0.010264595, -0.010485947, -0.009690607, -0.01026& +&4595, -0.010485947, -0.009690607, -0.001621619, -0.010880887, -0.010539531, -0.009422246, -0.001621619, -0.010880887, -0& +&.010539531, -0.009422246, -0.009117539, -0.009886999, -0.009117539, -0.009886999, -0.009061489, -0.00978901, 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0.000106356& +&, -7.9323e-05, 0.002351088, 0.001504826, 0.002351088, 0.001504826, 0.002603084, 0.002067894, 0.002603084, 0.002067894, 0& +&.001185654, 0.002410659, 0.001185654, 0.002410659, 0.000612275, -0.001085544, 0.002143117, 0.000976273, 0.000612275, -0.& +&001085544, 0.002143117, 0.000976273, -0.000265534, -0.000968198, 0.002180643, -0.001329667, -0.000265534, -0.000968198, & +&0.002180643, -0.001329667, 0.00198577, 0.001465296, -0.000135069, 0.00198577, 0.001465296, -0.000135069, 0.002404403, 0.& +&002294321, 0.002404403, 0.002294321, 0.002399435, 0.000930544, -0.001406379, 0.002793743, 0.001675455, 0.001315827, -0.0& +&01027932, 0.001315827, -0.001027932, 0.002657679, 0.002657679, 0.000466102, 0.001840807, 0.000466102, 0.001840807, 0.000& +&327119, 0.001667149, 0.000327119, 0.001667149, 0.000510185, 0.002986431, 8.8243e-05, 8.8243e-05, 0.003115977, 0.00350450& +&8, 0.003115977, 0.003504508, 0.001763352, -0.000777607, 0.00162037, -0.000870918, 0.001763352, -0.000777607, 0.00162037,& +& -0.000870918, 0.003372952, 3.3372e-05, 0.003372952, 3.3372e-05, 0.004590813, 0.004590813, 0.001053363, 0.001053363, 0.0& +&00723482, 0.001845661, 0.000723482, 0.001845661, 0.003018249, 0.001190783, 0.002240405, 0.001998055, 0.003018249, 0.0011& +&90783, 0.002240405, 0.001998055, 0.003041276, 0.001312525, 0.001773299, 0.001242289, 0.003041276, 0.001312525, 0.0017732& +&99, 0.001242289, 6.7242e-05, 9.0465e-05, 6.7242e-05, 9.0465e-05, 0.003578611, 0.003578611, 0.00243798, -0.001020664, 0.0& +&0243798, -0.001020664, 0.002323666, 0.002323666, 0.001752163, 7.2878e-05, 0.001752163, 7.2878e-05, 0.003120697, 0.003120& +&697, 0.001511917, 0.001241237, 0.005548493, 0.005934329, 0.001631301, 0.002218912, 0.005764116, 0.005824864, 0.005682008& +&, 0.004547791, 0.000298988, 0.004842514, 0.002013499, 0.000468664, 0.004647816, 0.002435003, 0.001053877, 0.005588962, 0& +&.005620584, 0.0056986, 0.0056221, 0.006079007, 0.000687064, 0.005969092, 0.00567645, 0.005094011, 0.000470942, 0.0058124& +&6, 0.002256186, 0.005773944, 0.002947696, 0.003507246, 0.003748177, 0.005841497, 0.002612578, 0.005306076, 0.006166162, & +&0.00298585, 0.005501586, 0.001511917, 0.001241237, 0.005548493, 0.005934329, 0.001631301, 0.002218912, 0.005764116, 0.00& +&5824864, 0.005682008, 0.004547791, 0.004842514, 0.002013499, 0.000298988, 0.004647816, 0.002435003, 0.000468664, 0.00558& +&8962, 0.001053877, 0.005620584, 0.0056986, 0.0056221, 0.006079007, 0.000687064, 0.005969092, 0.00567645, 0.005094011, 0.& +&000470942, 0.00581246, 0.002256186, 0.005773944, 0.002947696, 0.003507246, 0.003748177, 0.005841497, 0.002612578, 0.0053& +&06076, 0.006166162, 0.00298585, 0.005501586, 0.004777647, 0.003759008, 0.001919824, 0.003759008, 0.001919824, 0.00461245& +&8, 0.004725592, 0.004612458, 0.004725592, 0.000135549, 0.000135549, 0.004389428, 0.003071249, 0.004389428, 0.003071249, & +&0.000114813, 0.000114813, 0.004371386, 0.0037681, 0.004371386, 0.0037681, 0.00120099, 0.000320791, 0.00120099, 0.0003207& +&91, 0.004670673, 0.004412456, 0.004670673, 0.004412456, 0.001886518, 0.001886518, 0.004494745, 0.00505249, 0.002995853, & +&0.001653672, 0.001653672, 0.004342194, 0.004342194, 0.017765087, 0.012112917, 0.001868676, 0.001868676, 0.018115498, 0.0& +&16266785, 0.018115498, 0.016266785, 0.01558348, 0.011388703, 0.01558348, 0.011388703, 0.00086795, 0.019553378, 0.0008679& +&5, 0.019553378, 0.017611729, 0.017257101, 0.017611729, 0.017257101, 0.016896316, 0.015155309, 0.016896316, 0.015155309, & +&0.017948749, 0.017234074, 0.017948749, 0.017234074, 1.884e-06, 0.018880721, 1.884e-06, 0.018880721, 0.018839959, 0.01803& +&4667, 0.018839959, 0.018034667, 0.018748888, 0.018748888, 0.017472471, 0.016444658, 0.017472471, 0.016444658, 0.01843120& +&9, 0.016460524, 0.016669442, 0.01854842, 0.01854842, 0.017365397, 0.017365397, 0.006518823, 0.006518823, 0.010549585, 0.& +&010549585 /) +real(wp), parameter, dimension(452) :: spot_aceticacid_xtb = (/ 0.005422075, -0.001481787, -0.001481787, 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0.0320& +&96358, -0.051141819, 0.052028312, 0.032096358, -0.051141819, 0.043292331, 0.023653954, 0.03103387, 0.013102289, 0.043292& +&331, 0.023653954, 0.03103387, 0.013102289, 0.015403904, 0.027205992, 0.000121843, 0.015403904, 0.027205992, 0.000121843,& +& 0.04287355, 0.038282153, 0.04287355, 0.038282153, 0.042526062, 0.033990498, 0.042526062, 0.033990498, 0.053457519, 0.04& +&0766616, 0.053457519, 0.040766616, 0.040639394, 0.012154992, 0.021387534, -0.00346024, 0.040639394, 0.012154992, 0.02138& +&7534, -0.00346024, 0.055207472, 0.013997335, 0.031438352, -0.010508251, 0.055207472, 0.013997335, 0.031438352, -0.010508& +&251, 0.036031772, 0.029621552, -0.027325944, 0.036031772, 0.029621552, -0.027325944, 0.048278061, 0.036307085, 0.0482780& +&61, 0.036307085, 0.032229373, 0.034329791, -0.045387471, 0.043548287, 0.03519126, 0.046798007, 0.000847489, 0.046798007,& +& 0.000847489, 0.044037588, 0.044037588, 0.035797427, 0.014645035, 0.035797427, 0.014645035, 0.011992233, 0.01244003, 0.0& +&11992233, 0.01244003, -0.073639133, -0.084382567, -0.006291509, -0.006291509, 0.020174176, 0.050895549, 0.020174176, 0.0& +&50895549, 0.007472893, -0.00798773, -0.000878431, -0.027066309, 0.007472893, -0.00798773, -0.000878431, -0.027066309, -0& +&.043804402, -0.124264187, -0.043804402, -0.124264187, -0.008892148, -0.008892148, 0.010359973, 0.010359973, -0.012748826& +&, -0.081878106, -0.012748826, -0.081878106, -0.009031778, 0.002034137, -0.023055833, -0.080518126, -0.009031778, 0.00203& +&4137, -0.023055833, -0.080518126, 0.017890895, 0.000674772, 0.008680729, -0.067572077, 0.017890895, 0.000674772, 0.00868& +&0729, -0.067572077, -0.027158979, -0.002611868, -0.027158979, -0.002611868, 0.054131205, 0.054131205, 0.029687514, -0.03& +&2330543, 0.029687514, -0.032330543, -0.060958517, -0.060958517, -0.000101141, -0.031343471, -0.000101141, -0.031343471, & +&-0.068500228, -0.068500228, 0.05960511, 0.041373962, 0.047810055, 0.053282146, 0.037307822, 0.053970207, 0.049796418, 0.& +&045822101, 0.049573621, 0.045314075, 0.046620459, 0.04654592, 0.037667254, 0.060819591, 0.058211487, 0.058354223, 0.0575& +&42423, 0.05489262, 0.054506223, 0.054587304, 0.049196736, 0.043307354, 0.049791519, 0.051690212, 0.042674391, 0.05165034& +&6, 0.041447717, 0.050718946, 0.035977154, 0.056131802, 0.056569845, 0.052311777, 0.058242855, 0.052533993, 0.041907869, & +&0.056538167, 0.047519705, 0.04697385, 0.044678875, 0.05960511, 0.041373962, 0.047810055, 0.053282146, 0.037307822, 0.053& +&970207, 0.049796418, 0.045822101, 0.049573621, 0.045314075, 0.04654592, 0.037667254, 0.046620459, 0.058211487, 0.0583542& +&23, 0.060819591, 0.05489262, 0.057542423, 0.054506223, 0.054587304, 0.049196736, 0.043307354, 0.049791519, 0.051690212, & +&0.042674391, 0.051650346, 0.041447717, 0.050718946, 0.035977154, 0.056131802, 0.056569845, 0.052311777, 0.058242855, 0.0& +&52533993, 0.041907869, 0.056538167, 0.047519705, 0.04697385, 0.044678875, 0.019619222, 0.036364479, -0.003448757, 0.0363& +&64479, -0.003448757, 0.024770695, 0.0138066, 0.024770695, 0.0138066, 0.046163739, 0.046163739, 0.036758368, -0.012956531& +&, 0.036758368, -0.012956531, 0.043404214, 0.043404214, 0.027981506, 0.014709572, 0.027981506, 0.014709572, 0.035647445, & +&0.009465223, 0.035647445, 0.009465223, 0.030477271, 0.005681912, 0.030477271, 0.005681912, 0.042044751, 0.042044751, 0.0& +&3156649, 0.001025704, 0.041458891, 0.02456239, 0.02456239, 0.02052159, 0.02052159, 0.104001931, 0.085985866, 0.062843508& +&, 0.062843508, 0.108252587, 0.055393648, 0.108252587, 0.055393648, 0.080670764, 0.067566496, 0.080670764, 0.067566496, 0& +&.069586722, 0.09739578, 0.069586722, 0.09739578, 0.109783232, 0.094739202, 0.109783232, 0.094739202, 0.11446228, 0.04425& +&5164, 0.11446228, 0.044255164, 0.103056388, 0.085904936, 0.103056388, 0.085904936, 0.060650726, 0.094211951, 0.060650726& +&, 0.094211951, 0.096830507, 0.06524304, 0.096830507, 0.06524304, 0.105724632, 0.105724632, 0.1121587, 0.078391512, 0.112& +&1587, 0.078391512, 0.110107917, 0.115553044, 0.07296278, 0.088418328, 0.088418328, 0.100995553, 0.100995553, 0.075710087& +&, 0.075710087, 0.083807942, 0.083807942 /) diff --git a/DB/xtb/acetonitrile.fh b/DB/xtb/acetonitrile.fh new file mode 100644 index 0000000..4951ada --- /dev/null +++ b/DB/xtb/acetonitrile.fh @@ -0,0 +1,271 @@ +!>COSMO file for acetonitrile from xtb +real(wp), parameter :: area_acetonitrile_xtb = 158.6867661566237, volume_acetonitrile_xtb = 0, energy_acetonitrile_xtb =& +& -8.6993337414 +integer, parameter, dimension(6) :: aid_acetonitrile_xtb = (/ 1, 2, 3, 4, 5, 6 /) +real(wp), parameter, dimension(6,3) :: axyz_acetonitrile_xtb = reshape(btoa*(/ [0.0, 0.0, 3.98951906753337], [0.0, 0.0, & +&-0.92686606274022], [0.0, 0.0, 1.80448434033335], [-0.97268220251189, 1.6847349943686, -1.62236733020083], [-0.972682202& +&51189, -1.6847349943686, -1.62236733020083], [1.94536440502379, 0.0, -1.62236733020083] /), shape(axyz_acetonitrile_xtb)& +&,order=(/2,1/)) +character(len=2), parameter, dimension(6) :: aelement_acetonitrile_xtb = (/ 'n', 'c', 'c', 'h', 'h', 'h' /) +integer, parameter, dimension(369) :: sid_acetonitrile_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& +& 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& +& 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,& +& 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,& +& 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3,& +& 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3,& +& 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4,& +& 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5,& +& 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6,& +& 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 /) +real(wp), parameter, dimension(369,3) :: sxyz_acetonitrile_xtb = reshape(btoa*(/ [4.187282417, 0.0, 3.989519068], [-4.18& +&7282417, 0.0, 3.989519068], [0.0, 4.187282417, 3.989519068], [0.0, -4.187282417, 3.989519068], [0.0, 0.0, 8.176801484], & +&[2.41752863, 2.41752863, 6.407047698], [-2.41752863, 2.41752863, 6.407047698], [2.41752863, -2.41752863, 6.407047698], [& +&-2.41752863, -2.41752863, 6.407047698], [2.41752863, 2.41752863, 1.571990437], [-2.41752863, 2.41752863, 1.571990437], [& +&2.41752863, -2.41752863, 1.571990437], [-2.41752863, -2.41752863, 1.571990437], [0.775131445, 0.775131445, 8.03076597], & +&[-0.775131445, 0.775131445, 8.03076597], [0.775131445, -0.775131445, 8.03076597], [-0.775131445, -0.775131445, 8.0307659& +&7], [0.775131445, 4.041246902, 4.764650512], [-0.775131445, 4.041246902, 4.764650512], [0.775131445, -4.041246902, 4.764& +&650512], [-0.775131445, -4.041246902, 4.764650512], [0.775131445, 4.041246902, 3.214387623], [-0.775131445, 4.041246902,& +& 3.214387623], [0.775131445, -4.041246902, 3.214387623], [-0.775131445, -4.041246902, 3.214387623], [4.041246902, 0.7751& +&31445, 4.764650512], [-4.041246902, 0.775131445, 4.764650512], [4.041246902, -0.775131445, 4.764650512], [-4.041246902, & +&-0.775131445, 4.764650512], [4.041246902, 0.775131445, 3.214387623], [-4.041246902, 0.775131445, 3.214387623], [4.041246& +&902, -0.775131445, 3.214387623], [-4.041246902, -0.775131445, 3.214387623], [2.890987916, 2.890987916, 4.893793238], [-2& +&.890987916, 2.890987916, 4.893793238], [2.890987916, -2.890987916, 4.893793238], [-2.890987916, -2.890987916, 4.89379323& +&8], [2.890987916, 2.890987916, 3.085244897], [-2.890987916, 2.890987916, 3.085244897], [2.890987916, -2.890987916, 3.085& +&244897], [-2.890987916, -2.890987916, 3.085244897], [2.890987916, 0.904274171, 6.880506984], [-2.890987916, 0.904274171,& +& 6.880506984], [2.890987916, -0.904274171, 6.880506984], [-2.890987916, -0.904274171, 6.880506984], [0.904274171, 2.8909& +&87916, 6.880506984], [-0.904274171, 2.890987916, 6.880506984], [0.904274171, -2.890987916, 6.880506984], [-0.904274171, & +&-2.890987916, 6.880506984], [1.656863573, 1.656863573, 7.459813037], [-1.656863573, 1.656863573, 7.459813037], [1.656863& +&573, -1.656863573, 7.459813037], [-1.656863573, -1.656863573, 7.459813037], [1.656863573, 3.47029397, 5.646382641], [-1.& +&656863573, 3.47029397, 5.646382641], [1.656863573, -3.47029397, 5.646382641], [-1.656863573, -3.47029397, 5.646382641], & +&[1.656863573, 3.47029397, 2.332655495], [-1.656863573, 3.47029397, 2.332655495], [1.656863573, -3.47029397, 2.332655495]& +&, [-1.656863573, -3.47029397, 2.332655495], [3.47029397, 1.656863573, 5.646382641], [-3.47029397, 1.656863573, 5.6463826& +&41], [3.47029397, -1.656863573, 5.646382641], [-3.47029397, -1.656863573, 5.646382641], [3.47029397, 1.656863573, 2.3326& +&55495], [-3.47029397, 1.656863573, 2.332655495], [3.47029397, -1.656863573, 2.332655495], [-3.47029397, -1.656863573, 2.& +&332655495], [2.003066223, 3.677099365, 3.989519068], [-2.003066223, 3.677099365, 3.989519068], [2.003066223, -3.67709936& +&5, 3.989519068], [-2.003066223, -3.677099365, 3.989519068], [3.677099365, 2.003066223, 3.989519068], [-3.677099365, 2.00& +&3066223, 3.989519068], [3.677099365, -2.003066223, 3.989519068], [-3.677099365, -2.003066223, 3.989519068], [2.003066223& +&, 0.0, 7.666618433], [-2.003066223, 0.0, 7.666618433], [3.677099365, 0.0, 5.992585291], [-3.677099365, 0.0, 5.992585291]& +&, [3.677099365, 0.0, 1.986452845], [-3.677099365, 0.0, 1.986452845], [0.0, 2.003066223, 7.666618433], [0.0, -2.003066223& +&, 7.666618433], [0.0, 3.677099365, 5.992585291], [0.0, -3.677099365, 5.992585291], [0.0, 3.677099365, 1.986452845], [0.0& +&, -3.677099365, 1.986452845], [4.231247049, 0.0, -0.926866063], [-4.231247049, 0.0, -0.926866063], [0.0, 4.231247049, -0& +&.926866063], [0.0, -4.231247049, -0.926866063], [0.0, 0.0, -5.158113112], [2.442911623, 2.442911623, 1.51604556], [-2.44& +&2911623, 2.442911623, 1.51604556], [2.442911623, -2.442911623, 1.51604556], [-2.442911623, -2.442911623, 1.51604556], [2& +&.442911623, 2.442911623, -3.369777686], [-2.442911623, 2.442911623, -3.369777686], [2.442911623, -2.442911623, -3.369777& +&686], [-2.442911623, -2.442911623, -3.369777686], [0.783269986, 0.783269986, -5.010544289], [-0.783269986, 0.783269986, & +&-5.010544289], [0.783269986, -0.783269986, -5.010544289], [-0.783269986, -0.783269986, -5.010544289], [0.783269986, 4.08& +&3678226, -0.143596077], [-0.783269986, 4.083678226, -0.143596077], [0.783269986, -4.083678226, -0.143596077], [-0.783269& +&986, -4.083678226, -0.143596077], [0.783269986, 4.083678226, -1.710136049], [-0.783269986, 4.083678226, -1.710136049], [& +&0.783269986, -4.083678226, -1.710136049], [-0.783269986, -4.083678226, -1.710136049], [4.083678226, 0.783269986, -0.1435& +&96077], [-4.083678226, 0.783269986, -0.143596077], [4.083678226, -0.783269986, -0.143596077], [-4.083678226, -0.78326998& +&6, -0.143596077], [4.083678226, 0.783269986, -1.710136049], [-4.083678226, 0.783269986, -1.710136049], [4.083678226, -0.& +&783269986, -1.710136049], [-4.083678226, -0.783269986, -1.710136049], [2.921342024, 2.921342024, -0.013097409], [-2.9213& +&42024, 2.921342024, -0.013097409], [2.921342024, -2.921342024, -0.013097409], [-2.921342024, -2.921342024, -0.013097409]& +&, [2.921342024, 2.921342024, -1.840634717], [-2.921342024, 2.921342024, -1.840634717], [2.921342024, -2.921342024, -1.84& +&0634717], [-2.921342024, -2.921342024, -1.840634717], [2.921342024, 0.913768654, -3.848208087], [-2.921342024, 0.9137686& +&54, -3.848208087], [2.921342024, -0.913768654, -3.848208087], [-2.921342024, -0.913768654, -3.848208087], [0.913768654, & +&2.921342024, -3.848208087], [-0.913768654, 2.921342024, -3.848208087], [0.913768654, -2.921342024, -3.848208087], [-0.91& +&3768654, -2.921342024, -3.848208087], [1.674259915, 1.674259915, -4.433596601], [-1.674259915, 1.674259915, -4.433596601& +&], [1.674259915, -1.674259915, -4.433596601], [-1.674259915, -1.674259915, -4.433596601], [1.674259915, 3.506730538, 0.7& +&47393853], [-1.674259915, 3.506730538, 0.747393853], [1.674259915, -3.506730538, 0.747393853], [-1.674259915, -3.5067305& +&38, 0.747393853], [1.674259915, 3.506730538, -2.601125978], [-1.674259915, 3.506730538, -2.601125978], [1.674259915, -3.& +&506730538, -2.601125978], [-1.674259915, -3.506730538, -2.601125978], [3.506730538, 1.674259915, 0.747393853], [-3.50673& +&0538, 1.674259915, 0.747393853], [3.506730538, -1.674259915, 0.747393853], [-3.506730538, -1.674259915, 0.747393853], [3& +&.506730538, 1.674259915, -2.601125978], [-3.506730538, 1.674259915, -2.601125978], [3.506730538, -1.674259915, -2.601125& +&978], [-3.506730538, -1.674259915, -2.601125978], [2.024097542, 3.715707299, -0.926866063], [-2.024097542, 3.715707299, & +&-0.926866063], [2.024097542, -3.715707299, -0.926866063], [-2.024097542, -3.715707299, -0.926866063], [3.715707299, 2.02& +&4097542, -0.926866063], [-3.715707299, 2.024097542, -0.926866063], [3.715707299, -2.024097542, -0.926866063], [-3.715707& +&299, -2.024097542, -0.926866063], [2.024097542, 0.0, -4.642573362], [-2.024097542, 0.0, -4.642573362], [3.715707299, 0.0& +&, 1.097231479], [-3.715707299, 0.0, 1.097231479], [3.715707299, 0.0, -2.950963604], [-3.715707299, 0.0, -2.950963604], [& +&0.0, 2.024097542, -4.642573362], [0.0, -2.024097542, -4.642573362], [0.0, 3.715707299, 1.097231479], [0.0, -3.715707299,& +& 1.097231479], [0.0, 3.715707299, -2.950963604], [0.0, -3.715707299, -2.950963604], [4.231247049, 0.0, 1.80448434], [-4.& +&231247049, 0.0, 1.80448434], [0.0, 4.231247049, 1.80448434], [0.0, -4.231247049, 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0.626409493, 0.626409493, 0.626409493, 0.& +&626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604& +&526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526& +&425, 0.604526425, 0.604526425, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623& +&, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0& +&.070423299, 0.070423299, 0.070423299, 0.180161591, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.15& +&1059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.18290& +&3957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.17651436& +&7, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, & +&0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.070423299, 0.070423299, 0.180161591, 0.180161591, 0.1& +&80161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.1510& +&59761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.1829039& +&57, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367,& +& 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.& +&070423299, 0.180161591, 0.180161591, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151& +&059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903& +&957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367& +&, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0& +&.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189 /) +real(wp), parameter, dimension(369) :: su_acetonitrile_xtb = (/ -0.003921514, -0.003883672, -0.003895789, -0.003895789, & +&-0.004301023, -0.004099633, -0.00408696, -0.004099633, -0.00408696, -5.345e-06, -5.31e-06, -5.345e-06, -5.31e-06, -0.004& +&22868, -0.004232872, -0.00422868, -0.004232872, -0.003826535, -0.003807845, -0.003826535, -0.003807845, -0.004193603, -0& +&.004218656, -0.004193603, -0.004218656, -0.003815032, -0.003829074, -0.003815032, -0.003829074, -0.004233912, -0.0041792& +&, -0.004233912, -0.0041792, -0.003824621, -0.003810583, -0.003824621, -0.003810583, -0.00421213, -0.004251702, -0.004212& +&13, -0.004251702, -0.00416216, -0.004160933, -0.00416216, -0.004160933, -0.004163673, -0.004162137, -0.004163673, -0.004& +&162137, -0.00413532, -0.004149644, -0.00413532, -0.004149644, -0.00398372, -0.003932448, -0.00398372, -0.003932448, -0.0& +&0303926, -0.003053131, -0.00303926, -0.003053131, -0.003947349, -0.003965679, -0.003947349, -0.003965679, -0.003044395, & +&-0.003040366, -0.003044395, -0.003040366, -0.003878236, -0.003899068, -0.003878236, -0.003899068, -0.003887476, -0.00388& +&8248, -0.003887476, -0.003888248, -0.004176468, -0.004156463, -0.004038772, -0.00407728, -0.001128577, -0.001129274, -0.& +&004164225, -0.004164225, -0.004058218, -0.004058218, -0.001130377, -0.001130377, 0.001132385, 0.002061469, 0.002498401, & +&0.002498401, 0.001520293, -7.138e-06, -4.975e-06, -7.138e-06, -4.975e-06, 0.002763948, 0.00163618, 0.002763948, 0.001636& +&18, 0.002151885, 0.002205476, 0.002151885, 0.002205476, 0.001424611, 0.001580031, 0.001424611, 0.001580031, 0.002843529,& +& 0.001656568, 0.002843529, 0.001656568, 0.001368894, 0.001026515, 0.001368894, 0.001026515, 0.000992917, 0.002824667, 0.& +&000992917, 0.002824667, 0.001130223, 0.001357613, 0.001130223, 0.001357613, 0.002796465, 0.001145973, 0.002796465, 0.001& +&145973, 0.002361343, 0.002838905, 0.002361343, 0.002838905, 0.002895993, 0.00226065, 0.002895993, 0.00226065, 0.00306201& +&9, 0.003047081, 0.003062019, 0.003047081, -0.000548837, 0.000218402, -0.000548837, 0.000218402, 0.002832027, 0.000374305& +&, 0.002832027, 0.000374305, 0.000454948, 0.000187031, 0.000454948, 0.000187031, 0.001818264, 0.002418996, 0.001818264, 0& +&.002418996, 0.002028671, 0.001010034, 0.002028671, 0.001010034, 0.002471247, 0.002470685, 0.002471247, 0.002470685, 0.00& +&297054, 0.002876792, -0.000172216, -0.000526134, 0.000561896, 0.002783473, 0.002940901, 0.002940901, -0.000177864, -0.00& +&0177864, 0.00212458, 0.00212458, 0.000290752, -0.000154024, 0.000127528, 0.000127528, 3.8351e-05, 3.7682e-05, 3.8351e-05& +&, 3.7682e-05, 2.1245e-05, 2.1245e-05, 0.000363789, 0.00033588, 0.000363789, 0.00033588, 0.000547099, 0.000835784, 0.0005& +&47099, 0.000835784, 0.000330321, 0.000346182, 0.000330321, 0.000346182, 0.0008932, 0.000349372, 0.0008932, 0.000349372, & +&0.000529917, 0.000488155, 0.000529917, 0.000488155, 0.000518709, 0.000969054, 0.000518709, 0.000969054, 0.001118457, 0.0& +&00918283, 0.001118457, 0.000918283, 0.001574051, 0.001721356, 0.001574051, 0.001721356, 0.001007513, 0.00106665, 0.00100& +&7513, 0.00106665, 0.001616882, 0.001612103, 0.001616882, 0.001612103, -0.000104649, 0.000275125, -0.000104649, 0.0002751& +&25, 0.000120591, 0.00011605, 0.000120591, 0.00011605, 0.000558008, 0.00064001, 0.000972917, 0.001028715, 0.000608334, 0.& +&000608334, 0.001053667, 0.001053667, 0.001892862, 0.005320347, 0.00035741, 0.003300644, 0.000856084, 0.005436451, 0.0008& +&28138, 0.00321927, 3.214e-05, 0.004313065, 0.005338397, 0.005207133, 0.005419961, 0.003133714, 8.582e-06, 0.004491124, 0& +&.000577622, 0.005628112, 0.000193134, 0.0052034, 0.005163342, 0.000711736, 0.000796278, 0.004762668, 0.005239126, 0.0011& +&27726, 0.005119665, 0.000522864, 0.005249603, 0.00400106, 0.005492185, 0.003928549, 0.005385064, 0.002173705, 0.00535638& +&3, 0.005244456, 0.002589045, 0.003326739, 0.004553366, 0.003163933, 0.005483947, 0.001892862, 0.005320347, 0.00035741, 0& +&.003300644, 0.000856084, 0.005436451, 3.214e-05, 0.000828138, 0.00321927, 0.004313065, 0.005338397, 0.005207133, 0.00541& +&9961, 8.582e-06, 0.003133714, 0.000577622, 0.004491124, 0.005628112, 0.000193134, 0.0052034, 0.000711736, 0.005163342, 0& +&.000796278, 0.004762668, 0.005239126, 0.001127726, 0.005119665, 0.000522864, 0.005249603, 0.00400106, 0.005492185, 0.003& +&928549, 0.005385064, 0.002173705, 0.005356383, 0.005244456, 0.002589045, 0.003326739, 0.004553366, 0.003163933, 0.005483& +&947, 0.005286306, 0.000339434, 0.000307371, 0.000307371, 0.004974664, 0.004974664, 0.002282644, 0.002282644, 5.856e-06, & +&5.856e-06, 0.005323084, 0.005323084, 0.00539134, 0.00539134, 0.003532823, 0.003532823, 0.005070419, 0.005070419, 0.00050& +&6753, 0.000506753, 0.005284178, 0.005284178, 0.00136257, 0.00136257, 0.004364885, 0.004364885, 7.12e-06, 7.12e-06, 0.002& +&35824, 0.00235824, 0.004445814, 0.004445814, 0.005403585, 0.005403585, 0.001612362, 0.001612362, 0.005479186, 0.00547918& +&6, 0.005106371, 0.004535707, 0.005374662, 0.000128212, 0.000128212 /) +real(wp), parameter, dimension(369) :: spot_acetonitrile_xtb = (/ -0.040217446, -0.040584629, -0.040401822, -0.040401822& +&, -0.064401979, -0.056869784, -0.056838031, -0.056869784, -0.056838031, -0.004303479, -0.002131215, -0.004303479, -0.002& +&131215, -0.063866712, -0.063866067, -0.063866712, -0.063866067, -0.046887188, -0.046779311, -0.046887188, -0.046779311, & +&-0.032379397, -0.032010064, -0.032379397, -0.032010064, -0.046749966, -0.046916577, -0.046749966, -0.046916577, -0.03190& +&659, -0.032480896, -0.03190659, -0.032480896, -0.047839551, -0.047711179, -0.047839551, -0.047711179, -0.030864841, -0.0& +&3032429, -0.030864841, -0.03032429, -0.059119946, -0.059134061, -0.059119946, -0.059134061, -0.059136628, -0.05911731, -& +&0.059136628, -0.05911731, -0.061640971, -0.061634528, -0.061640971, -0.061634528, -0.052736456, -0.052644105, -0.0527364& +&56, -0.052644105, -0.020110746, -0.0186934, -0.020110746, -0.0186934, -0.05268004, -0.052700795, -0.05268004, -0.0527007& +&95, -0.01924688, -0.019581093, -0.01924688, -0.019581093, -0.040585598, -0.040216065, -0.040585598, -0.040216065, -0.040& +&38929, -0.040414752, -0.04038929, -0.040414752, -0.062468777, -0.062473233, -0.054638566, -0.054705425, -0.011816383, -0& +&.013825083, -0.062470991, -0.062470991, -0.054671957, -0.054671957, -0.012842738, -0.012842738, 0.048748188, 0.033770024& +&, 0.040310127, 0.040310127, 0.053919546, -0.002837291, -0.000539817, -0.002837291, -0.000539817, 0.053599406, 0.06316723& +&4, 0.053599406, 0.063167234, 0.054452228, 0.054730944, 0.054452228, 0.054730944, 0.027127251, 0.032827118, 0.027127251, & +&0.032827118, 0.044382055, 0.054043828, 0.044382055, 0.054043828, 0.034663483, 0.025715133, 0.034663483, 0.025715133, 0.0& +&57408759, 0.042142395, 0.057408759, 0.042142395, 0.02461453, 0.031624631, 0.02461453, 0.031624631, 0.044225375, 0.057192& +&285, 0.044225375, 0.057192285, 0.061079772, 0.055336108, 0.061079772, 0.055336108, 0.054594634, 0.062002456, 0.054594634& +&, 0.062002456, 0.055392095, 0.058326403, 0.055392095, 0.058326403, 0.012411121, 0.018424811, 0.012411121, 0.018424811, 0& +&.047902704, 0.065512242, 0.047902704, 0.065512242, 0.015964037, 0.014540643, 0.015964037, 0.014540643, 0.057602976, 0.05& +&3496091, 0.057602976, 0.053496091, 0.033780844, 0.048733395, 0.033780844, 0.048733395, 0.040854773, 0.039770631, 0.04085& +&4773, 0.039770631, 0.05738756, 0.054872523, 0.010749896, 0.006029697, 0.066358311, 0.049838969, 0.05610424, 0.05610424, & +&0.008280831, 0.008280831, 0.057023985, 0.057023985, -0.005265646, -0.007496392, -0.006409543, -0.006409543, -0.061614817& +&, -0.061442138, -0.061614817, -0.061442138, 0.044739085, 0.044739085, -0.021553642, -0.020927866, -0.021553642, -0.02092& +&7866, 0.007270448, 0.009635719, 0.007270448, 0.009635719, -0.020750241, -0.021725058, -0.020750241, -0.021725058, 0.0103& +&4303, 0.006645589, 0.01034303, 0.006645589, -0.024202487, -0.023464735, -0.024202487, -0.023464735, 0.009343938, 0.01284& +&505, 0.009343938, 0.01284505, -0.040656618, -0.040138828, -0.040656618, -0.040138828, 0.023531694, 0.033726816, 0.023531& +&694, 0.033726816, -0.04033926, -0.040460202, -0.04033926, -0.040460202, 0.029399266, 0.026994815, 0.029399266, 0.0269948& +&15, -0.007496341, -0.005264438, -0.007496341, -0.005264438, -0.006329241, -0.006490964, -0.006329241, -0.006490964, -0.0& +&49080352, -0.049456832, 0.046763505, 0.031178149, -0.049269362, -0.049269362, 0.038003179, 0.038003179, 0.059800291, 0.0& +&57055158, 0.07471069, 0.046813287, 0.070248734, 0.063866845, 0.073795119, 0.07140535, 0.075766323, 0.054918614, 0.053975& +&697, 0.060272787, 0.05904824, 0.055550025, 0.058348108, 0.061077082, 0.064576004, 0.05341421, 0.066001378, 0.059316121, & +&0.066965283, 0.071766787, 0.044127431, 0.067400363, 0.065383647, 0.072488449, 0.067737709, 0.05214969, 0.050325774, 0.06& +&4623193, 0.061363868, 0.050923273, 0.062477661, 0.059594051, 0.056355225, 0.057129707, 0.071330685, 0.066318342, 0.06926& +&6013, 0.049159482, 0.063230646, 0.059800291, 0.057055158, 0.07471069, 0.046813287, 0.070248734, 0.063866845, 0.075766323& +&, 0.073795119, 0.07140535, 0.054918614, 0.053975697, 0.060272787, 0.05904824, 0.058348108, 0.055550025, 0.064576004, 0.0& +&61077082, 0.05341421, 0.066001378, 0.059316121, 0.071766787, 0.066965283, 0.044127431, 0.067400363, 0.065383647, 0.07248& +&8449, 0.067737709, 0.05214969, 0.050325774, 0.064623193, 0.061363868, 0.050923273, 0.062477661, 0.059594051, 0.056355225& +&, 0.057129707, 0.071330685, 0.066318342, 0.069266013, 0.049159482, 0.063230646, 0.056340731, 0.074700856, 0.047479113, 0& +&.047479113, 0.065665195, 0.065665195, 0.072225679, 0.072225679, 0.06669033, 0.06669033, 0.053804063, 0.053804063, 0.0588& +&25383, 0.058825383, 0.054684765, 0.054684765, 0.061043275, 0.061043275, 0.044147073, 0.044147073, 0.065499828, 0.0654998& +&28, 0.070854752, 0.070854752, 0.069226211, 0.069226211, 0.052991126, 0.052991126, 0.066047712, 0.066047712, 0.050620949,& +& 0.050620949, 0.06193391, 0.06193391, 0.060000196, 0.060000196, 0.056974178, 0.056974178, 0.068591193, 0.048765037, 0.06& +&2366772, 0.07481655, 0.07481655 /) diff --git a/DB/xtb/acetophenone.fh b/DB/xtb/acetophenone.fh new file mode 100644 index 0000000..f204bbc --- /dev/null +++ b/DB/xtb/acetophenone.fh @@ -0,0 +1,589 @@ +!>COSMO file for acetophenone from xtb +real(wp), parameter :: area_acetophenone_xtb = 327.8233793947568, volume_acetophenone_xtb = 0, energy_acetophenone_xtb =& +& -25.2579214035 +integer, parameter, dimension(17) :: aid_acetophenone_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 /) +real(wp), parameter, dimension(17,3) :: axyz_acetophenone_xtb = reshape(btoa*(/ [4.38994617571293, -2.77274662780518, 0.& +&0], [0.51360196180629, -0.55695241994214, 0.0], [-0.75912394507036, 1.76458648047254, 0.0], [-0.89165930683551, -2.80274& +&885226646, 0.0], [3.32786893107113, -0.71060314793112, 0.0], [-3.38656415183695, 1.83464454861008, 0.0], [-3.51239549865& +&521, -2.72779516834337, 0.0], [-4.76576311410189, -0.40737091299202, 0.0], [4.83884254045106, 1.69932865373873, 0.0], [0& +&.28694356081676, 3.52855411429758, 0.0], [0.10294984758406, -4.5971611763309, 0.0], [-4.35920232532202, 3.64181569767994& +&, 0.0], [-4.5881414611537, -4.47603027946064, 0.0], [-6.81810141603838, -0.34930251756271, 0.0], [4.38550576698398, 2.84& +&221493183565, -1.6660543169687], [6.84978666760381, 1.24735174416436, 0.0], [4.38550576698398, 2.84221493183565, 1.66605& +&43169687] /), shape(axyz_acetophenone_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(17) :: aelement_acetophenone_xtb = (/ 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c'& +&, 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(813) :: sid_acetophenone_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& +& 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& +& 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3,& +& 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3,& +& 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4,& +& 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5,& +& 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6,& +& 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6,& +& 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7,& +& 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8,& +& 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8,& +& 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9,& +& 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9,& +& 9, 9, 9, 9, 9, 9, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 1& +&0, 10, 10, 10, 10, 10, 10, 10, 10, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 1& +&1, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 1& +&2, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 13, 13, 13, 13, 13, 13, 1& +&3, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 1& +&3, 13, 13, 13, 13, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 1& +&4, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 1& +&5, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 16, 16, 16, 16, 16, 16, 1& +&6, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 1& +&6, 16, 16, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 1& +&7, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17 /) +real(wp), parameter, dimension(813,3) :: sxyz_acetophenone_xtb = reshape(btoa*(/ [7.85112782, -2.772746628, 0.0], [4.389& +&946176, -6.233928272, 0.0], [4.389946176, -2.772746628, 3.461181644], [4.389946176, -2.772746628, -3.461181644], [6.3882& +&6033, -4.771060782, 1.998314154], [2.391632022, -4.771060782, 1.998314154], [6.38826033, -4.771060782, -1.998314154], [2& +&.391632022, -4.771060782, -1.998314154], [5.030665015, -2.132027789, 3.340469595], [3.749227337, -2.132027789, 3.3404695& +&95], [5.030665015, -3.413465467, 3.340469595], [3.749227337, -3.413465467, 3.340469595], [5.030665015, -2.132027789, -3.& +&340469595], [3.749227337, -2.132027789, -3.340469595], [5.030665015, -3.413465467, -3.340469595], [3.749227337, -3.41346& +&5467, -3.340469595], [5.030665015, -6.113216222, 0.640718839], [3.749227337, -6.113216222, 0.640718839], [5.030665015, -& +&6.113216222, -0.640718839], [3.749227337, -6.113216222, -0.640718839], [7.73041577, -2.132027789, 0.640718839], [7.73041& +&577, -3.413465467, 0.640718839], [7.73041577, -2.132027789, -0.640718839], [7.73041577, -3.413465467, -0.640718839], [6.& +&779618835, -5.162419287, 0.747467414], [2.000273516, -5.162419287, 0.747467414], [6.779618835, -5.162419287, -0.74746741& +&4], [2.000273516, -5.162419287, -0.747467414], [6.779618835, -2.025279213, 2.389672659], [6.779618835, -3.520214042, 2.3& +&89672659], [2.000273516, -3.520214042, 2.389672659], [6.779618835, -2.025279213, -2.389672659], [6.779618835, -3.5202140& +&42, -2.389672659], [2.000273516, -3.520214042, -2.389672659], [5.13741359, -5.162419287, 2.389672659], [3.642478761, -5.& +&162419287, 2.389672659], [5.13741359, -5.162419287, -2.389672659], [3.642478761, -5.162419287, -2.389672659], [5.7594993& +&17, -1.403193487, 2.868523446], [5.759499317, -4.142299769, 2.868523446], [3.020393035, -4.142299769, 2.868523446], [5.7& +&59499317, -1.403193487, -2.868523446], [5.759499317, -4.142299769, -2.868523446], [3.020393035, -4.142299769, -2.8685234& +&46], [5.759499317, -5.641270074, 1.369553141], [3.020393035, -5.641270074, 1.369553141], [5.759499317, -5.641270074, -1.& +&369553141], [3.020393035, -5.641270074, -1.369553141], [7.258469622, -1.403193487, 1.369553141], [7.258469622, -4.142299& +&769, 1.369553141], [7.258469622, -1.403193487, -1.369553141], [7.258469622, -4.142299769, -1.369553141], [6.045668277, -& +&5.81221413, 0.0], [2.734224074, -5.81221413, 0.0], [7.429413678, -1.117024526, 0.0], [7.429413678, -4.428468729, 0.0], [& +&6.045668277, -2.772746628, 3.039467502], [2.734224074, -2.772746628, 3.039467502], [6.045668277, -2.772746628, -3.039467& +&502], [2.734224074, -2.772746628, -3.039467502], [7.429413678, -2.772746628, 1.655722102], [7.429413678, -2.772746628, -& +&1.655722102], [4.389946176, -4.428468729, 3.039467502], [4.389946176, -4.428468729, -3.039467502], [4.389946176, -5.8122& +&1413, 1.655722102], [4.389946176, -5.81221413, -1.655722102], [0.513601962, -0.55695242, 4.231247049], [0.513601962, -0.& +&55695242, -4.231247049], [1.296871948, 0.226317566, 4.083678226], [-0.269668024, 0.226317566, 4.083678226], [1.296871948& +&, -1.340222406, 4.083678226], [-0.269668024, -1.340222406, 4.083678226], [1.296871948, 0.226317566, -4.083678226], [-0.2& +&69668024, 0.226317566, -4.083678226], [1.296871948, -1.340222406, -4.083678226], [-0.269668024, -1.340222406, -4.0836782& +&26], [1.427370616, 2.364389604, 2.921342024], [1.427370616, -3.478294444, 2.921342024], [1.427370616, 2.364389604, -2.92& +&1342024], [1.427370616, -3.478294444, -2.921342024], [2.187861877, 1.117307495, 3.506730538], [-1.160657954, 1.117307495& +&, 3.506730538], [2.187861877, -2.231212335, 3.506730538], [-1.160657954, -2.231212335, 3.506730538], [2.187861877, 1.117& +&307495, -3.506730538], [-1.160657954, 1.117307495, -3.506730538], [2.187861877, -2.231212335, -3.506730538], [-1.1606579& +&54, -2.231212335, -3.506730538], [2.537699504, -0.55695242, 3.715707299], [-1.51049558, -0.55695242, 3.715707299], [2.53& +&7699504, -0.55695242, -3.715707299], [-1.51049558, -0.55695242, -3.715707299], [0.513601962, 1.467145122, 3.715707299], & +&[0.513601962, -2.581049962, 3.715707299], [0.513601962, 1.467145122, -3.715707299], [0.513601962, -2.581049962, -3.71570& +&7299], [-0.759123945, 5.99583353, 0.0], [-0.759123945, 1.76458648, 4.231247049], [-0.759123945, 1.76458648, -4.231247049& +&], [1.683787678, 4.207498103, 2.442911623], [-3.202035568, 4.207498103, 2.442911623], [1.683787678, 4.207498103, -2.4429& +&11623], [-3.202035568, 4.207498103, -2.442911623], [0.024146041, 2.547856466, 4.083678226], [-1.542393931, 2.547856466, & +&4.083678226], [0.024146041, 0.981316495, 4.083678226], [-1.542393931, 0.981316495, 4.083678226], [0.024146041, 2.5478564& +&66, -4.083678226], [-1.542393931, 2.547856466, -4.083678226], [0.024146041, 0.981316495, -4.083678226], [-1.542393931, 0& +&.981316495, -4.083678226], [0.024146041, 5.848264706, 0.783269986], [-1.542393931, 5.848264706, 0.783269986], [0.0241460& +&41, 5.848264706, -0.783269986], [-1.542393931, 5.848264706, -0.783269986], [2.162218079, 4.685928504, 0.913768654], [2.1& +&62218079, 4.685928504, -0.913768654], [2.162218079, 2.678355134, 2.921342024], [2.162218079, 2.678355134, -2.921342024],& +& [0.154644709, 4.685928504, 2.921342024], [-1.672892599, 4.685928504, 2.921342024], [0.154644709, 4.685928504, -2.921342& +&024], [-1.672892599, 4.685928504, -2.921342024], [0.91513597, 3.438846396, 3.506730538], [-2.43338386, 3.438846396, 3.50& +&6730538], [0.91513597, 0.090326565, 3.506730538], [-2.43338386, 0.090326565, 3.506730538], [0.91513597, 3.438846396, -3.& +&506730538], [-2.43338386, 3.438846396, -3.506730538], [0.91513597, 0.090326565, -3.506730538], [-2.43338386, 0.090326565& +&, -3.506730538], [0.91513597, 5.271317018, 1.674259915], [-2.43338386, 5.271317018, 1.674259915], [0.91513597, 5.2713170& +&18, -1.674259915], [-2.43338386, 5.271317018, -1.674259915], [1.264973597, 5.48029378, 0.0], [-2.783221487, 5.48029378, & +&0.0], [1.264973597, 1.76458648, 3.715707299], [-2.783221487, 1.76458648, 3.715707299], [1.264973597, 1.76458648, -3.7157& +&07299], [-2.783221487, 1.76458648, -3.715707299], [-0.759123945, 3.788684022, 3.715707299], [-0.759123945, -0.259511061,& +& 3.715707299], [-0.759123945, 3.788684022, -3.715707299], [-0.759123945, -0.259511061, -3.715707299], [-0.759123945, 5.4& +&8029378, 2.024097542], [-0.759123945, 5.48029378, -2.024097542], [-0.891659307, -7.033995902, 0.0], [-0.891659307, -2.80& +&2748852, 4.231247049], [-0.891659307, -2.802748852, -4.231247049], [1.551252316, -5.245660475, 2.442911623], [-3.3345709& +&3, -5.245660475, 2.442911623], [1.551252316, -5.245660475, -2.442911623], [-3.33457093, -5.245660475, -2.442911623], [-0& +&.108389321, -2.019478866, 4.083678226], [-1.674929293, -2.019478866, 4.083678226], [-0.108389321, -3.586018838, 4.083678& +&226], [-1.674929293, -3.586018838, 4.083678226], [-0.108389321, -2.019478866, -4.083678226], [-1.674929293, -2.019478866& +&, -4.083678226], [-0.108389321, -3.586018838, -4.083678226], [-1.674929293, -3.586018838, -4.083678226], [-0.108389321, & +&-6.886427078, 0.783269986], [-1.674929293, -6.886427078, 0.783269986], [-0.108389321, -6.886427078, -0.783269986], [-1.6& +&74929293, -6.886427078, -0.783269986], [2.029682717, -5.724090876, 0.913768654], [2.029682717, -5.724090876, -0.91376865& +&4], [2.029682717, -3.716517506, 2.921342024], [2.029682717, -3.716517506, -2.921342024], [0.022109347, -5.724090876, 2.9& +&21342024], [-1.805427961, -5.724090876, 2.921342024], [0.022109347, -5.724090876, -2.921342024], [-1.805427961, -5.72409& +&0876, -2.921342024], [0.782600609, -1.128488937, 3.506730538], [-2.565919222, -1.128488937, 3.506730538], [0.782600609, & +&-4.477008768, 3.506730538], [-2.565919222, -4.477008768, 3.506730538], [0.782600609, -1.128488937, -3.506730538], [-2.56& +&5919222, -1.128488937, -3.506730538], [0.782600609, -4.477008768, -3.506730538], [-2.565919222, -4.477008768, -3.5067305& +&38], [0.782600609, -6.30947939, 1.674259915], [-2.565919222, -6.30947939, 1.674259915], [0.782600609, 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0.029258824, 0.044292751, 0.031450078, 0.038226045, 0.& +&031821655, 0.004177795, 0.020164005, 0.004177795, 0.020164005, 0.032678551, 0.032678551, 0.01976604, 0.008743633, 0.0197& +&6604, 0.008743633, 0.010834078, 0.046447358, 0.018131133, 0.018131133, 0.027423787, 0.062779523, -0.046829631, 0.0274237& +&87, 0.062779523, -0.046829631, 0.024975308, 0.035953528, -0.000118808, 0.008689959, 0.024975308, 0.035953528, -0.0001188& +&08, 0.008689959, 0.041572882, 0.052527237, 0.041572882, 0.052527237, 0.014934767, 0.001272119, 0.014934767, 0.001272119,& +& 0.026096964, 0.075835449, -0.067147764, 0.026096964, 0.075835449, -0.067147764, 0.014408584, 0.047297651, -0.00800396, & +&0.014408584, 0.047297651, -0.00800396, 0.042963277, 0.059008019, -0.0704672, 0.042963277, 0.059008019, -0.0704672, 0.028& +&17432, 0.053147717, -0.022596839, -0.002978556, 0.02817432, 0.053147717, -0.022596839, -0.002978556, 0.035760419, 0.0607& +&51512, 0.035760419, 0.060751512, 0.01897048, -0.019525172, 0.01897048, -0.019525172, 0.03258013, 0.062267582, 0.02062951& +&1, -0.025239774, 0.007007811, 0.029355525, 0.007007811, 0.029355525, 0.006266594, 0.006266594, 0.046980736, -0.02551501,& +& 0.046980736, -0.02551501, 0.050266952, 0.050266952, 0.061398514, 0.068820537, 0.068820537, 0.058881404, 0.058881404, 0.& +&062748559, 0.060346566, 0.062748559, 0.060346566, 0.070807434, 0.070807434, 0.07349021, 0.07349021, 0.062301462, 0.05844& +&0866, 0.062301462, 0.058440866, 0.064510214, 0.064510214, 0.06509974, 0.059127968, 0.06509974, 0.059127968, 0.077027342,& +& 0.077027342, 0.066292573, 0.05967876, 0.077076892, 0.065033708, 0.065033708, 0.058508045, 0.058508045, 0.060877118, 0.0& +&60877118, -0.021643603, -0.052821158, -0.052821158, -0.034596175, -0.034596175, -0.028329344, -0.016169611, -0.028329344& +&, -0.016169611, -0.116662162, -0.116662162, -0.059266148, -0.059266148, -0.070648196, -0.070648196, -0.031731196, -0.016& +&617798, -0.031731196, -0.016617798, -0.043647695, -0.043647695, -0.038641387, -0.01085005, -0.038641387, -0.01085005, -0& +&.08159374, -0.08159374, -0.042330171, -0.008358752, -0.085050336, -0.054966178, -0.054966178, -0.024828021, -0.024828021& +&, -0.02236351, -0.02236351, 0.046124567, 0.047821541, 0.045047534, 0.045047534, 0.042816245, 0.042816245, 0.048772591, 0& +&.046917893, 0.048772591, 0.046917893, 0.045598327, 0.045598327, 0.045463196, 0.045463196, 0.044288693, 0.044288693, 0.04& +&7310108, 0.045634025, 0.047310108, 0.045634025, 0.044201941, 0.044201941, 0.049816756, 0.045932341, 0.049816756, 0.04593& +&2341, 0.045124992, 0.045124992, 0.051178909, 0.046011905, 0.045393171, 0.042632663, 0.042632663, 0.045123664, 0.04512366& +&4, 0.044918907, 0.044918907, 0.047228728, 0.047228728, 0.029639484, 0.017959355, 0.023139048, 0.023139048, 0.019602034, & +&0.019602034, 0.016337431, 0.019500896, 0.016337431, 0.019500896, 0.030834984, 0.028040955, 0.030834984, 0.028040955, 0.0& +&23876724, 0.023876724, 0.025043514, 0.025043514, 0.015731059, 0.019845342, 0.015731059, 0.019845342, 0.021728901, 0.0217& +&28901, 0.014220785, 0.021297962, 0.014220785, 0.021297962, 0.025812767, 0.025812767, 0.013578944, 0.021910677, 0.0259857& +&45, 0.023236351, 0.023236351, 0.028116655, 0.028116655, 0.017714275, 0.017714275, 0.017921758, 0.017921758, 0.0387161, 0& +&.04046966, 0.036541989, 0.04046966, 0.036541989, 0.039228863, 0.03819036, 0.039228863, 0.03819036, 0.041540736, 0.037117& +&188, 0.041540736, 0.037117188, 0.03863647, 0.037252331, 0.03863647, 0.037252331, 0.040710427, 0.040710427, 0.03864732, 0& +&.035674182, 0.03864732, 0.035674182, 0.042686782, 0.036441888, 0.042686782, 0.036441888, 0.039854112, 0.037486412, 0.039& +&854112, 0.037486412, 0.043328471, 0.037027129, 0.040391728, 0.037597421, 0.036981373, 0.036981373, 0.038395027, 0.038395& +&027, 0.061245424, 0.041995746, 0.047316216, 0.059871671, 0.043590075, 0.047077435, 0.036521759, 0.040452226, 0.060237462& +&, 0.065863014, 0.057174629, 0.061758462, 0.069146699, 0.076117618, 0.049139802, 0.067841348, 0.04079434, 0.055696308, 0.& +&031525842, 0.048305753, 0.051230576, 0.05550408, 0.045462653, 0.053123087, 0.02900921, 0.0390659, 0.072583731, 0.0525006& +&77, 0.061564342, 0.0435222, 0.064589841, 0.054342176, 0.068145037, 0.075473072, 0.037989179, 0.047840766, 0.058049981, 0& +&.049793587, 0.03121046, 0.056433309, 0.005240548, 0.02155879, -0.02120482, 0.02155879, -0.02120482, -0.00310329, -0.0031& +&0329, 0.010200079, -0.000513905, 0.010200079, -0.000513905, 0.022845135, -0.026199543, 0.022845135, -0.026199543, 0.0116& +&35662, -0.00275165, 0.011635662, -0.00275165, -0.037139086, -0.037139086, 0.018741828, -0.01307008, 0.018741828, -0.0130& +&7008, -0.044706815, -0.044706815, 0.015688853, -0.009197238, 0.015688853, -0.009197238, 0.028357493, -0.04663519, 0.0172& +&94969, -0.01233273, 0.00513545, 0.00513545, 0.005111168, 0.005111168, 0.061245424, 0.041995746, 0.047316216, 0.059871671& +&, 0.043590075, 0.047077435, 0.036521759, 0.040452226, 0.057174629, 0.061758462, 0.060237462, 0.065863014, 0.069146699, 0& +&.049139802, 0.067841348, 0.076117618, 0.04079434, 0.055696308, 0.031525842, 0.048305753, 0.051230576, 0.05550408, 0.0454& +&62653, 0.053123087, 0.02900921, 0.0390659, 0.052500677, 0.061564342, 0.072583731, 0.0435222, 0.064589841, 0.054342176, 0& +&.068145037, 0.075473072, 0.037989179, 0.047840766, 0.058049981, 0.049793587, 0.03121046, 0.056433309 /) diff --git a/DB/xtb/aniline.fh b/DB/xtb/aniline.fh new file mode 100644 index 0000000..99210b1 --- /dev/null +++ b/DB/xtb/aniline.fh @@ -0,0 +1,495 @@ +!>COSMO file for aniline from xtb +real(wp), parameter :: area_aniline_xtb = 277.7284650574144, volume_aniline_xtb = 0, energy_aniline_xtb = -19.3248509616 +integer, parameter, dimension(14) :: aid_aniline_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14 /) +real(wp), parameter, dimension(14,3) :: axyz_aniline_xtb = reshape(btoa*(/ [0.0, 0.0, -4.32965337701126], [0.0, 0.0, -1.& +&74127221024035], [2.28608273875914, 0.0, -0.37751311497321], [-2.28608273875914, 0.0, -0.37751311497321], [2.26792936240& +&133, 0.0, 2.2477893040563], [-2.26792936240133, 0.0, 2.2477893040563], [0.0, 0.0, 3.59342442847173], [4.0699003058938, 0& +&.0, -1.39892210118177], [-4.0699003058938, 0.0, -1.39892210118177], [4.05862689894925, 0.0, 3.25559480147019], [-4.05862& +&689894925, 0.0, 3.25559480147019], [0.0, 0.0, 5.64506191720682], [-1.62755997566872, 0.0, -5.30736259067], [1.6275599756& +&6872, 0.0, -5.30736259067] /), shape(axyz_aniline_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(14) :: aelement_aniline_xtb = (/ 'n', 'c', 'c', 'c', 'c', 'c', 'c', 'h', 'h', 'h'& +&, 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(683) :: sid_aniline_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& +&, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& +&, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& +&, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3& +&, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4& +&, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4& +&, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5& +&, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6& +&, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6& +&, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7& +&, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8& +&, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9& +&, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10,& +& 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10,& +& 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11,& +& 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12,& +& 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 13, 13, 13, 13, 13, 13, 13, 13,& +& 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 14,& +& 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14,& +& 14, 14, 14, 14, 14, 14 /) +real(wp), parameter, dimension(683,3) :: sxyz_aniline_xtb = reshape(btoa*(/ [4.187282417, 0.0, -4.329653377], [-4.187282& +&417, 0.0, -4.329653377], [0.0, 4.187282417, -4.329653377], [0.0, -4.187282417, -4.329653377], [0.0, 0.0, -8.516935794], & +&[2.41752863, 2.41752863, -6.747182007], [-2.41752863, 2.41752863, -6.747182007], [2.41752863, -2.41752863, -6.747182007]& +&, [-2.41752863, -2.41752863, -6.747182007], [0.775131445, 0.775131445, -8.370900279], [-0.775131445, 0.775131445, -8.370& +&900279], [0.775131445, -0.775131445, -8.370900279], [-0.775131445, -0.775131445, -8.370900279], [0.775131445, 4.04124690& +&2, -3.554521932], [-0.775131445, 4.041246902, -3.554521932], [0.775131445, -4.041246902, -3.554521932], [-0.775131445, -& +&4.041246902, -3.554521932], [0.775131445, 4.041246902, -5.104784822], [-0.775131445, 4.041246902, -5.104784822], [0.7751& +&31445, -4.041246902, -5.104784822], [-0.775131445, -4.041246902, -5.104784822], [4.041246902, 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[3.834212237, -0.423246982, -4.884115608], [3.834212237, 0.423246982& +&, -5.730609573], [3.834212237, -0.423246982, -5.730609573], [3.206133415, 1.57857344, -4.813599479], [3.206133415, -1.57& +&857344, -4.813599479], [3.206133415, 1.57857344, -5.801125702], [3.206133415, -1.57857344, -5.801125702], [3.206133415, & +&0.493763111, -6.88593603], [3.206133415, -0.493763111, -6.88593603], [2.121323087, 1.57857344, -6.88593603], [2.12132308& +&7, -1.57857344, -6.88593603], [2.532261381, 0.904701405, -7.202255979], [2.532261381, -0.904701405, -7.202255979], [2.53& +&2261381, 1.894893389, -6.212063996], [2.532261381, -1.894893389, -6.212063996], [3.522453364, 0.904701405, -4.402661186]& +&, [3.522453364, -0.904701405, -4.402661186], [3.522453364, 0.904701405, -6.212063996], [3.522453364, -0.904701405, -6.21& +&2063996], [2.721299289, 2.007815862, -5.307362591], [2.721299289, -2.007815862, -5.307362591], [3.635375837, 1.093739313& +&, -5.307362591], [3.635375837, -1.093739313, -5.307362591], [2.721299289, 0.0, -7.315178452], [3.635375837, 0.0, -4.2136& +&23277], [3.635375837, 0.0, -6.401101904], [1.627559976, 1.093739313, -7.315178452], [1.627559976, -1.093739313, -7.31517& +&8452] /), shape(sxyz_aniline_xtb),order=(/2,1/)) +real(wp), parameter, dimension(683) :: sarea_aniline_xtb = (/ 0.236199696, 0.236199696, 0.236199696, 0.236199696, 0.2361& +&99696, 0.604261852, 0.604261852, 0.604261852, 0.604261852, 0.506654336, 0.506654336, 0.506654336, 0.506654336, 0.5066543& +&36, 0.506654336, 0.506654336, 0.506654336, 0.506654336, 0.506654336, 0.506654336, 0.506654336, 0.506654336, 0.506654336,& +& 0.506654336, 0.506654336, 0.506654336, 0.506654336, 0.506654336, 0.506654336, 0.613459747, 0.613459747, 0.613459747, 0.& +&613459747, 0.613459747, 0.613459747, 0.613459747, 0.613459747, 0.613459747, 0.613459747, 0.613459747, 0.613459747, 0.613& +&459747, 0.613459747, 0.613459747, 0.613459747, 0.592029067, 0.592029067, 0.592029067, 0.592029067, 0.592029067, 0.592029& +&067, 0.592029067, 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0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957,& +& 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.& +&176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178& +&345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.070423299, 0.180161591, 0.180161& +&591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761& +&, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0& +&.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.17& +&8345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.17834& +&5189, 0.070423299, 0.180161591, 0.180161591, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.15105976& +&1, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, & +&0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.1& +&76514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.1783& +&45189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.070423299, 0.180161591, 0.180161591, 0.1510597& +&61, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957,& +& 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.& +&176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178& +&345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.070423299, 0.180161591, 0.180161591, 0.151059& +&761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957& +&, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0& +&.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.17& +&8345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189 /) +real(wp), parameter, dimension(683) :: su_aniline_xtb = (/ 0.001600691, 0.001600691, -0.000820359, -0.000820359, 0.00294& +&7509, 0.002944739, 0.002944739, 0.002944739, 0.002944739, 0.003086192, 0.003086192, 0.003086192, 0.003086192, -0.0015042& +&2, -0.00150422, -0.00150422, -0.00150422, -0.00031714, -0.00031714, -0.00031714, -0.00031714, 0.000268947, 0.000268947, & +&0.000268947, 0.000268947, 0.0011542, 0.0011542, 0.0011542, 0.0011542, -0.000743087, -0.000743087, 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0.013895& +&504, 0.019073461, 0.019073461, 0.005457639, 0.005457639, -0.006204518, -0.006204518, 0.007717506, 0.007717506, -0.002906& +&892, -0.002906892, 0.000822381, 0.000822381, 0.020709243, -0.006925644, 0.009579219, 0.024238616, 0.024238616, 0.0051310& +&58, 0.005131058, 0.00173454, 0.034142089, 0.010978607, 0.010978607, 0.027718573, 0.027718573, -0.001889436, -0.001889436& +&, -0.00143061, -0.00143061, 0.004533211, 0.004533211, -0.004733867, -0.004733867, 0.003372844, 0.003372844, 0.014174201,& +& 0.014174201, 0.013895504, 0.013895504, 0.019073461, 0.019073461, 0.005457639, 0.005457639, -0.006204518, -0.006204518, & +&0.007717506, 0.007717506, -0.002906892, -0.002906892, 0.000822381, 0.000822381, 0.020709243, -0.006925644, 0.009579219, & +&0.024238616, 0.024238616, 0.005131058, 0.005131058, -0.013819966, -0.023598258, -0.017221292, -0.017221292, -0.020957868& +&, -0.027138983, -0.020957868, -0.027138983, -0.024235547, -0.024235547, -0.013922842, -0.013922842, -0.014420122, -0.014& +&420122, -0.016795083, -0.016795083, -0.017895751, -0.017895751, -0.015756072, -0.015756072, -0.021532046, -0.021532046, & +&-0.018673928, -0.018673928, -0.020021251, -0.020021251, -0.014932847, -0.014932847, -0.016413071, -0.016413071, -0.02023& +&7274, -0.020237274, -0.015108769, -0.015108769, -0.017575361, -0.014312216, -0.015863005, -0.024164074, -0.024164074, -0& +&.026166264, -0.026166264, -0.013819966, -0.023598258, -0.017221292, -0.017221292, -0.027138983, -0.020957868, -0.0271389& +&83, -0.020957868, -0.024235547, -0.024235547, -0.013922842, -0.013922842, -0.014420122, -0.014420122, -0.016795083, -0.0& +&16795083, -0.017895751, -0.017895751, -0.015756072, -0.015756072, -0.021532046, -0.021532046, -0.018673928, -0.018673928& +&, -0.020021251, -0.020021251, -0.014932847, -0.014932847, -0.016413071, -0.016413071, -0.020237274, -0.020237274, -0.015& +&108769, -0.015108769, -0.017575361, -0.014312216, -0.015863005, -0.024164074, -0.024164074, -0.026166264, -0.026166264, & +&-0.021633561, -0.026441011, -0.026441011, -0.026441011, -0.026441011, -0.021966079, -0.021966079, -0.021966079, -0.02196& +&6079, -0.032568576, -0.032568576, -0.032568576, -0.032568576, -0.024910135, -0.024910135, -0.024910135, -0.024910135, -0& +&.025001958, -0.025001958, -0.025001958, -0.025001958, -0.02336379, -0.02336379, -0.02336379, -0.02336379, -0.029232726, & +&-0.029232726, -0.029232726, -0.029232726, -0.02912382, -0.02912382, -0.02912382, -0.02912382, -0.022814396, -0.022814396& +&, -0.027744079, -0.027744079, -0.022858877, -0.022858877, -0.027918956, -0.027918956, 0.069181238, 0.082055692, 0.075562& +&968, 0.075562968, 0.081883842, 0.081321252, 0.081883842, 0.081321252, 0.064871376, 0.064871376, 0.072209625, 0.072209625& +&, 0.058685228, 0.058685228, 0.069221602, 0.069221602, 0.078675619, 0.078675619, 0.075071385, 0.075071385, 0.079297998, 0& +&.079297998, 0.069564577, 0.069564577, 0.057106906, 0.057106906, 0.074543841, 0.074543841, 0.060349184, 0.060349184, 0.06& +&7299651, 0.067299651, 0.08072846, 0.05636714, 0.076546363, 0.078937818, 0.078937818, 0.069181238, 0.082055692, 0.0755629& +&68, 0.075562968, 0.081321252, 0.081883842, 0.081321252, 0.081883842, 0.064871376, 0.064871376, 0.072209625, 0.072209625,& +& 0.058685228, 0.058685228, 0.069221602, 0.069221602, 0.078675619, 0.078675619, 0.075071385, 0.075071385, 0.079297998, 0.& +&079297998, 0.069564577, 0.069564577, 0.057106906, 0.057106906, 0.074543841, 0.074543841, 0.060349184, 0.060349184, 0.067& +&299651, 0.067299651, 0.08072846, 0.05636714, 0.076546363, 0.078937818, 0.078937818 /) diff --git a/DB/xtb/anisole.fh b/DB/xtb/anisole.fh new file mode 100644 index 0000000..190f4d6 --- /dev/null +++ b/DB/xtb/anisole.fh @@ -0,0 +1,560 @@ +!>COSMO file for anisole from xtb +real(wp), parameter :: area_anisole_xtb = 301.0627838985023, volume_anisole_xtb = 0, energy_anisole_xtb = -23.1193954769 +integer, parameter, dimension(16) :: aid_anisole_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16 /) +real(wp), parameter, dimension(16,3) :: axyz_anisole_xtb = reshape(btoa*(/ [3.19366258806115, -1.50845216926665, 0.0], [& +&0.71995754552968, -0.78020505539638, 0.0], [-0.09145721345324, 1.7326867258495, 0.0], [-1.05161336902248, -2.74662972396& +&274, 0.0], [-2.67810754019512, 2.25001001128612, 0.0], [-3.61478276360204, -2.19432052652328, 0.0], [-4.44973841308608, & +&0.30949999348974, 0.0], [5.08090924204581, 0.43749272126319, 0.0], [1.24672038098208, 3.28340296822873, 0.0], [-0.384711& +&91866822, -4.68840879430559, 0.0], [-3.29712063906518, 4.20815412141439, 0.0], [-4.97432518964113, -3.73356989261791, 0.& +&0], [-6.45699528422522, 0.73459274964822, 0.0], [4.93205989373098, 1.61970682536169, 1.69540936577583], [4.9320598937309& +&8, 1.61970682536169, -1.69540936577583], [6.89348278687809, -0.54366677983075, 0.0] /), shape(axyz_anisole_xtb),order=(/& +&2,1/)) +character(len=2), parameter, dimension(16) :: aelement_anisole_xtb = (/ 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'h', 'h'& +&, 'h', 'h', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(770) :: sid_anisole_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& +&, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& +&, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3& +&, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4& +&, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4& +&, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5& +&, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6& +&, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6& +&, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7& +&, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8& +&, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8& +&, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9& +&, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, & +&10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, & +&11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, & +&11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, & +&12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 13, 13, 13, 13, 13, 13, 13, & +&13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, & +&13, 13, 13, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, & +&14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, & +&15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, & +&16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, & +&16, 16, 16, 16 /) +real(wp), parameter, dimension(770,3) :: sxyz_anisole_xtb = reshape(btoa*(/ [3.193662588, -4.969633813, 0.0], [3.1936625& +&88, -1.508452169, 3.461181644], [3.193662588, -1.508452169, -3.461181644], [5.191976742, -3.506766323, 1.998314154], [5.& +&191976742, -3.506766323, -1.998314154], [3.834381427, -0.86773333, 3.340469595], [2.552943749, -0.86773333, 3.340469595]& +&, [3.834381427, -2.149171008, 3.340469595], [2.552943749, -2.149171008, 3.340469595], [3.834381427, -0.86773333, -3.3404& +&69595], [2.552943749, -0.86773333, -3.340469595], [3.834381427, -2.149171008, -3.340469595], [2.552943749, -2.149171008,& +& -3.340469595], [3.834381427, -4.848921764, 0.640718839], [2.552943749, -4.848921764, 0.640718839], [3.834381427, -4.848& +&921764, -0.640718839], [2.552943749, -4.848921764, -0.640718839], [5.583335247, -3.898124829, 0.747467414], [5.583335247& +&, -3.898124829, -0.747467414], [5.583335247, -2.255919584, 2.389672659], [5.583335247, -2.255919584, -2.389672659], [3.9& +&41130003, -3.898124829, 2.389672659], [2.446195174, -3.898124829, 2.389672659], [3.941130003, -3.898124829, -2.389672659& +&], [2.446195174, -3.898124829, -2.389672659], [4.563215729, -2.87800531, 2.868523446], [1.824109447, -2.87800531, 2.8685& +&23446], [4.563215729, -2.87800531, -2.868523446], [1.824109447, -2.87800531, -2.868523446], [4.563215729, -4.376975616, & +&1.369553141], [4.563215729, -4.376975616, -1.369553141], [6.062186034, -2.87800531, 1.369553141], [6.062186034, -2.87800& +&531, -1.369553141], [4.84938469, -4.547919671, 0.0], [6.23313009, -3.164174271, 0.0], [4.84938469, -1.508452169, 3.03946& +&7502], [4.84938469, -1.508452169, -3.039467502], [3.193662588, 0.147269932, 3.039467502], [3.193662588, -3.164174271, 3.& +&039467502], [3.193662588, 0.147269932, -3.039467502], [3.193662588, -3.164174271, -3.039467502], [3.193662588, -4.547919& +&671, 1.655722102], [3.193662588, -4.547919671, -1.655722102], [0.719957546, -0.780205055, 4.231247049], [0.719957546, -0& +&.780205055, -4.231247049], [3.162869169, -3.223116678, 2.442911623], [3.162869169, -3.223116678, -2.442911623], [1.50322& +&7531, 0.00306493, 4.083678226], [-0.06331244, 0.00306493, 4.083678226], 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0.070423299, 0.070423299, 0.180161591, 0.180161591, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.1510597& +&61, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957,& +& 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.& +&176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178& +&345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189 /) +real(wp), parameter, dimension(770) :: su_anisole_xtb = (/ -0.006603616, -0.006989199, -0.006989199, -0.006701617, -0.00& +&6701617, -0.003176173, -0.003748843, -0.0067759, -0.006685692, -0.003176173, -0.003748843, -0.0067759, -0.006685692, -0.& +&006549874, -0.006764011, -0.006549874, -0.006764011, -0.006592866, -0.006592866, -0.001039819, -0.001039819, -0.00663232& +&3, -0.006997068, 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0.001584905, 0.000474242, 0.001584905, 0.000474242, 5e-09, 5e-09, 0.00022171, 0.00022171, 0.0& +&01890218, 0.00189403, 0.001890218, 0.00189403, 0.001873201, 0.000902929, 0.001873201, 0.000902929, 0.001710386, 0.001382& +&964, 0.001710386, 0.001382964, 0.000142638, 0.000142638, 0.000586949, 4.496e-05, 0.000586949, 4.496e-05, 0.001033476, 0.& +&001033476, 0.001891066, 0.001728953, 0.001891066, 0.001728953, 0.001476801, 0.001900463, 0.001798458, 0.000576863, 0.000& +&576863, 0.001891421, 0.001891421, 0.001840309, 0.002774563, 0.002780187, 0.002761522, 0.00287779, 0.002734009, 0.0024332& +&43, 0.002471701, 0.002589532, 0.002688236, 0.000439311, 0.000583497, 0.001445709, 0.00206548, 0.002276761, 0.002640755, & +&0.000445545, 0.001027484, 0.002866369, 0.002919402, 0.002969408, 0.00276519, 0.000663618, 0.000931541, 0.002679268, 0.00& +&2790943, 0.00120483, 0.002002078, 0.001014659, 0.001473161, 2.1e-08, 0.002454782, 0.002599691, 0.000164319, 0.000724254,& +& 0.002956979, 0.00075864, 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0.000756043, 0.000756043, 0.003573918, 0.003573918, 5.92e-07, 5.92e-07, 0.000550499, 0.00& +&0550499 /) +real(wp), parameter, dimension(770) :: spot_anisole_xtb = (/ -0.06264049, -0.044247339, -0.044247339, -0.050018566, -0.0& +&50018566, -0.032438768, -0.039721383, -0.047404413, -0.050969927, -0.032438768, -0.039721383, -0.047404413, -0.050969927& +&, -0.062560778, -0.060649031, -0.062560778, -0.060649031, -0.049518306, -0.049518306, -0.032516984, -0.032516984, -0.058& +&699301, -0.059727857, -0.058699301, -0.059727857, -0.04953827, -0.054818733, -0.04953827, -0.054818733, -0.058998523, -0& +&.058998523, -0.031842295, -0.031842295, -0.058626085, -0.031667926, -0.031877278, -0.031877278, -0.020647787, -0.0565231& +&28, -0.020647787, -0.056523128, -0.061985758, -0.061985758, -0.021860701, -0.021860701, -0.076023259, -0.076023259, -0.0& +&18363924, -0.01853745, -0.0293487, -0.024083688, -0.018363924, -0.01853745, -0.0293487, -0.024083688, -0.000161992, -0.0& +&44885466, -0.000161992, -0.044885466, -0.008554395, -0.019690438, -0.046018509, -0.027143793, -0.008554395, -0.019690438& +&, -0.046018509, -0.027143793, -0.064289273, -0.064289273, -0.078439692, -0.030716167, -0.02320817, -0.030716167, -0.0232& +&0817, -0.012145646, -0.031846124, -0.012145646, -0.031846124, 0.012994149, -0.010432182, -0.010432182, 0.020302726, 0.02& +&0302726, -0.003714061, -0.009308293, -0.012799353, -0.016101419, -0.003714061, -0.009308293, -0.012799353, -0.016101419,& +& 0.016383568, 0.010158883, 0.016383568, 0.010158883, 0.032378899, 0.032378899, 0.01822496, -0.00819242, 0.01822496, -0.0& +&0819242, 0.008607471, 0.000911619, 0.008607471, 0.000911619, 0.006799224, -0.007707726, -0.02190829, -0.023247422, 0.006& +&799224, -0.007707726, -0.02190829, -0.023247422, 0.019523796, 0.00673808, 0.019523796, 0.00673808, 0.038069768, 0.038069& +&768, 0.026333569, 0.043438109, -0.001996279, -0.016732607, -0.001996279, -0.016732607, -0.000965564, -0.021313346, -0.00& +&0965564, -0.021313346, 0.008840426, 0.008840426, -0.007515165, -0.022146958, -0.022146958, -0.031489419, -0.010716584, -& +&0.031489419, -0.010716584, -0.024466166, -0.0219168, -0.023875862, -0.019752648, -0.024466166, -0.0219168, -0.023875862,& +& -0.019752648, -0.009753516, -0.007970563, -0.009753516, -0.007970563, -0.034256894, -0.002919106, -0.034256894, -0.0029& +&19106, -0.04745566, -0.04745566, -0.018828156, -0.01399043, -0.018828156, -0.01399043, -0.027781577, -0.024670074, -0.02& +&7355472, -0.016193915, -0.027781577, -0.024670074, -0.027355472, -0.016193915, -0.018059779, -0.009263318, -0.018059779,& +& -0.009263318, -0.061277215, -0.061277215, -0.01732482, -0.006528592, -0.066441641, -0.03335004, -0.020061565, -0.033350& +&04, -0.020061565, -0.022965989, -0.018998612, -0.022965989, -0.018998612, -0.011906828, -0.011906828, 0.012625521, -0.01& +&1599336, -0.011599336, 0.004643248, 0.001974539, 0.004643248, 0.001974539, -0.008314001, -0.007922107, -0.015479611, -0.& +&01451005, -0.008314001, -0.007922107, -0.015479611, -0.01451005, 0.010596685, 0.012535081, 0.010596685, 0.012535081, 0.0& +&03499034, 0.003499034, 0.015405247, 0.006675845, 0.015405247, 0.006675845, -0.004061399, -0.004061399, 0.002289589, 0.00& +&245357, 0.002289589, 0.00245357, -0.003188183, -0.003292165, -0.0207394, -0.018026686, -0.003188183, -0.003292165, -0.02& +&07394, -0.018026686, 0.007808074, 0.008340753, 0.007808074, 0.008340753, 0.001269473, 0.001269473, 0.011238098, 0.011853& +&986, 0.003948471, -0.011588381, -0.009731371, -0.011588381, -0.009731371, -0.001851066, -0.001851066, -0.002808681, -0.0& +&21559145, -0.002808681, -0.021559145, 0.007430436, 0.007430436, 0.00061593, -0.004847312, -0.016772264, -0.016772264, -0& +&.001700344, -0.001700344, -0.020322389, -0.015655675, -0.018391455, -0.013056171, -0.020322389, -0.015655675, -0.0183914& +&55, -0.013056171, -0.007704663, -0.002072335, -0.007704663, -0.002072335, 0.000914965, 0.000904032, 0.000914965, 0.00090& +&4032, 0.005024117, 0.005024117, -0.007979277, -0.005026075, -0.007979277, -0.005026075, -0.014254838, -0.00719046, -0.01& +&4254838, -0.00719046, -0.024451849, -0.014385347, -0.021018333, -0.008033901, -0.024451849, -0.014385347, -0.021018333, & +&-0.008033901, -0.012016264, -0.000302053, -0.012016264, -0.000302053, 0.000873949, 0.000873949, 0.004131898, 0.004607263& +&, -0.024641533, -0.010423564, -0.024641533, -0.010423564, -0.002952652, -0.002952652, -0.020548045, -0.013308707, -0.020& +&548045, -0.013308707, -0.007729583, -0.007729583, 0.007064497, -0.014094922, -0.014094922, -0.00071032, -0.005131722, -0& +&.00071032, -0.005131722, -0.01530046, -0.010356962, -0.018178406, -0.012467841, -0.01530046, -0.010356962, -0.018178406,& +& -0.012467841, 0.007362246, 0.004022812, 0.007362246, 0.004022812, 0.003558546, 0.000170594, 0.003558546, 0.000170594, -& +&0.001755557, -0.003928264, -0.001755557, -0.003928264, -0.00442652, -0.011549493, -0.00442652, -0.011549493, -0.01668410& +&1, -0.005758873, -0.02458095, -0.009591657, -0.016684101, -0.005758873, -0.02458095, -0.009591657, 0.000959989, 0.000959& +&989, 0.003896898, -0.000609347, 0.003896898, -0.000609347, 0.003555862, 0.007031434, 0.001207331, -0.021496334, -0.00712& +&0922, -0.021496334, -0.007120922, 0.001937832, 0.001937832, -0.010151952, -0.01680504, -0.010151952, -0.01680504, 0.0378& +&34274, 0.036961468, -0.07253487, 0.009547724, 0.009547724, 0.035567258, 0.020619496, 0.00822886, 0.035567258, 0.02061949& +&6, 0.00822886, 0.02290723, 0.014203691, 0.005923367, -0.008521998, 0.02290723, 0.014203691, 0.005923367, -0.008521998, 0& +&.037352294, 0.03675279, -0.042852901, 0.037352294, 0.03675279, -0.042852901, 0.036224634, 0.036866654, 0.036224634, 0.03& +&6866654, 0.035949206, 0.014936963, 0.035949206, 0.014936963, 0.030404276, 0.021886779, 0.030404276, 0.021886779, 0.03851& +&8833, 0.03457967, -0.019118107, -0.056460682, 0.038518833, 0.03457967, -0.019118107, -0.056460682, 0.032340743, 0.018144& +&327, 0.004752695, -0.038742818, 0.032340743, 0.018144327, 0.004752695, -0.038742818, 0.037541038, 0.034216157, -0.013588& +&347, 0.037541038, 0.034216157, -0.013588347, 0.034671667, 0.027596457, 0.034671667, 0.027596457, 0.036631233, 0.04019138& +&6, -0.008642443, 0.035782699, 0.032806969, 0.021133276, -0.009607703, 0.021133276, -0.009607703, 0.032164457, 0.03216445& +&7, 0.03277524, -0.018797065, 0.03277524, -0.018797065, 0.038325685, -0.054900719, 0.038325685, -0.054900719, 0.022564677& +&, 0.029601007, 0.029601007, 0.017228236, 0.017228236, 0.024612714, 0.020192065, 0.024612714, 0.020192065, 0.042769808, 0& +&.042769808, 0.032318587, 0.032318587, 0.032215582, 0.032215582, 0.023071279, 0.016517868, 0.023071279, 0.016517868, 0.02& +&4437013, 0.024437013, 0.026986017, 0.01632595, 0.026986017, 0.01632595, 0.036503229, 0.036503229, 0.028592157, 0.0163579& +&52, 0.037561459, 0.023399126, 0.023399126, 0.017180199, 0.017180199, 0.0214779, 0.0214779, -0.056410541, -0.008728288, -& +&0.020723842, -0.009536754, -0.020723842, -0.009536754, -0.021820262, -0.021820262, -0.01059509, -0.00774492, -0.01059509& +&, -0.00774492, -0.043634807, -0.043634807, -0.020712526, -0.007219103, -0.020712526, -0.007219103, -0.031392348, -0.0313& +&92348, -0.014178512, -0.010538813, -0.014178512, -0.010538813, -0.020973477, -0.013347426, -0.020973477, -0.013347426, -& +&0.014330138, -0.007730479, -0.014330138, -0.007730479, -0.03055854, -0.03055854, -0.014662158, -0.006641489, -0.02978057& +&1, -0.047679381, -0.047679381, -0.015009881, -0.015009881, -0.010006502, -0.010006502, 0.012977846, 0.009865456, 0.00982& +&4696, 0.009865456, 0.009824696, 0.004343036, 0.004343036, 0.012943167, 0.012609568, 0.012943167, 0.012609568, 0.00776195& +&6, 0.007761956, 0.011962207, 0.011000117, 0.011962207, 0.011000117, 0.0065916, 0.0065916, 0.010368034, 0.010315086, 0.01& +&0368034, 0.010315086, 0.006790749, 0.007610025, 0.006790749, 0.007610025, 0.012174231, 0.011633592, 0.012174231, 0.01163& +&3592, 0.008982751, 0.008982751, 0.012954912, 0.012082576, 0.009873803, 0.007923025, 0.007923025, 0.011978496, 0.01197849& +&6, 0.004854653, 0.00238618, 0.004066003, 0.004066003, -0.002028077, -0.002028077, 0.000841757, 0.003405671, 0.000841757,& +& 0.003405671, 0.003868531, 0.005231005, 0.003868531, 0.005231005, 0.005336391, 0.005336391, 0.000608485, 0.003126754, 0.& +&000608485, 0.003126754, -0.00177871, 0.001997028, -0.00177871, 0.001997028, 0.001635797, 0.001635797, -0.002075204, 0.00& +&4064539, -0.002075204, 0.004064539, 0.005040008, 0.005040008, -0.002197164, 0.004831908, 0.005710256, -0.000280514, -0.0& +&00280514, 0.003743902, 0.003743902, -0.001488595, -0.001488595, 0.00156704, 0.00156704, 0.007315039, 0.005754255, 0.0028& +&17526, 0.005754255, 0.002817526, -0.000422076, -0.000422076, 0.004857691, 0.004857691, 0.007439522, 0.006781108, 0.00743& +&9522, 0.006781108, 0.00712383, 0.004192967, 0.00712383, 0.004192967, 0.005388189, 0.004359618, 0.005388189, 0.004359618,& +& 0.002901135, 0.002901135, 0.00321942, 0.000621536, 0.00321942, 0.000621536, 0.005581295, 0.005581295, 0.007031855, 0.00& +&5453255, 0.007031855, 0.005453255, 0.006556523, 0.007635865, 0.00586473, 0.002634282, 0.002634282, 0.006403429, 0.006403& +&429, 0.044294769, 0.024741623, 0.039955137, 0.02913793, 0.029762849, 0.025362421, 0.024587634, 0.018479191, 0.042926317,& +& 0.040664683, 0.048061153, 0.045913864, 0.045420002, 0.033808875, 0.038020727, 0.020034186, 0.034788355, 0.006985896, 0.& +&036624278, 0.033084257, 0.034941513, 0.026701477, 0.025439503, 0.007931291, 0.041470376, 0.035729571, 0.043801966, 0.023& +&932741, 0.047036945, 0.040921989, 0.05066099, 0.031898883, 0.017929121, 0.042269178, 0.010347237, 0.031559046, 0.0147804& +&05, 0.038146605, 0.044294769, 0.024741623, 0.039955137, 0.02913793, 0.029762849, 0.025362421, 0.024587634, 0.018479191, & +&0.048061153, 0.045913864, 0.042926317, 0.040664683, 0.045420002, 0.033808875, 0.038020727, 0.020034186, 0.034788355, 0.0& +&06985896, 0.036624278, 0.033084257, 0.034941513, 0.026701477, 0.025439503, 0.007931291, 0.041470376, 0.035729571, 0.0438& +&01966, 0.023932741, 0.047036945, 0.040921989, 0.05066099, 0.031898883, 0.017929121, 0.042269178, 0.010347237, 0.03155904& +&6, 0.014780405, 0.038146605, 0.038429678, -0.004933737, 0.049157265, 0.02436065, 0.049157265, 0.02436065, 0.026710929, 0& +&.026710929, 0.005132781, -0.016733223, 0.005132781, -0.016733223, 0.041157616, 0.035443875, 0.041157616, 0.035443875, 0.& +&050676071, 0.024222854, 0.050676071, 0.024222854, 0.041105522, 0.03269006, 0.041105522, 0.03269006, 0.013346441, 0.01334& +&6441, 0.024971789, 0.024971789, 0.015341202, 0.015341202, 0.044583195, 0.03097678, 0.044583195, 0.03097678, 0.016461272,& +& 0.0459447, 0.030207904, 0.035371289, 0.035371289, 0.037847978, 0.037847978, 0.012140664, 0.012140664, -0.001029436, -0.& +&001029436 /) diff --git a/DB/xtb/benzene.fh b/DB/xtb/benzene.fh new file mode 100644 index 0000000..72af1b5 --- /dev/null +++ b/DB/xtb/benzene.fh @@ -0,0 +1,441 @@ +!>COSMO file for benzene from xtb +real(wp), parameter :: area_benzene_xtb = 250.2069236178383, volume_benzene_xtb = 0, energy_benzene_xtb = -15.8837729706 +integer, parameter, dimension(12) :: aid_benzene_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12 /) +real(wp), parameter, dimension(12,3) :: axyz_benzene_xtb = reshape(btoa*(/ [-2.28152240126956, -1.31723757253515, 0.0], & +&[-2.28152240126956, 1.31723757253515, 0.0], [0.0, -2.63447514507028, 0.0], [0.0, 2.63447514507028, 0.0], [2.281522401269& +&56, -1.31723757253515, 0.0], [2.28152240126956, 1.31723757253515, 0.0], [-4.06011318964417, -2.34410744298141, 0.0], [-4& +&.06011318964417, 2.34410744298141, 0.0], [0.0, -4.68821488596283, 0.0], [0.0, 4.68821488596283, 0.0], [4.06011318964417,& +& -2.34410744298141, 0.0], [4.06011318964417, 2.34410744298141, 0.0] /), shape(axyz_benzene_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(12) :: aelement_benzene_xtb = (/ 'c', 'c', 'c', 'c', 'c', 'c', 'h', 'h', 'h', 'h'& +&, 'h', 'h' /) +integer, parameter, dimension(612) :: sid_benzene_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& +&, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& +&, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& +&, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3& +&, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3& +&, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4& +&, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5& +&, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5& +&, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6& +&, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7& +&, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8& +&, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9& +&, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 10, 10, 10, 10, 10, 10, 10, 10, 10& +&, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10& +&, 10, 10, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11& +&, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12& +&, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 /) +real(wp), parameter, dimension(612,3) :: sxyz_benzene_xtb = reshape(btoa*(/ [-6.512769451, -1.317237573, 0.0], [-2.28152& +&2401, -5.548484622, 0.0], [-2.281522401, -1.317237573, 4.231247049], [-2.281522401, -1.317237573, -4.231247049], [-4.724& +&434024, 1.12567405, 2.442911623], [-4.724434024, -3.760149196, 2.442911623], [-4.724434024, 1.12567405, -2.442911623], [& +&-4.724434024, -3.760149196, -2.442911623], [-1.498252415, -0.533967587, 4.083678226], [-3.064792387, -0.533967587, 4.083& +&678226], [-1.498252415, -2.100507558, 4.083678226], [-3.064792387, -2.100507558, 4.083678226], [-1.498252415, -0.5339675& +&87, -4.083678226], [-3.064792387, -0.533967587, -4.083678226], [-1.498252415, -2.100507558, -4.083678226], [-3.064792387& +&, -2.100507558, -4.083678226], [-3.064792387, -5.400915798, 0.783269986], [-3.064792387, -5.400915798, -0.783269986], [-& +&6.365200627, -0.533967587, 0.783269986], [-6.365200627, -2.100507558, 0.783269986], [-6.365200627, -0.533967587, -0.7832& +&69986], [-6.365200627, -2.100507558, -0.783269986], [-5.202864425, -4.238579596, 0.913768654], [-5.202864425, -4.2385795& +&96, -0.913768654], [-5.202864425, -0.403468919, 2.921342024], [-5.202864425, -2.231006226, 2.921342024], [-5.202864425, & +&-0.403468919, -2.921342024], [-5.202864425, -2.231006226, -2.921342024], [-1.367753747, -4.238579596, 2.921342024], [-3.& +&195291055, -4.238579596, 2.921342024], [-1.367753747, -4.238579596, -2.921342024], [-3.195291055, -4.238579596, -2.92134& +&2024], [-0.607262486, 0.357022343, 3.506730538], [-3.955782317, 0.357022343, 3.506730538], [-0.607262486, -2.991497488, & +&3.506730538], [-3.955782317, -2.991497488, 3.506730538], [-0.607262486, 0.357022343, -3.506730538], [-3.955782317, 0.357& +&022343, -3.506730538], [-0.607262486, -2.991497488, -3.506730538], [-3.955782317, -2.991497488, -3.506730538], [-3.95578& +&2317, -4.82396811, 1.674259915], [-3.955782317, -4.82396811, -1.674259915], [-5.788252939, 0.357022343, 1.674259915], [-& +&5.788252939, -2.991497488, 1.674259915], [-5.788252939, 0.357022343, -1.674259915], [-5.788252939, -2.991497488, -1.6742& +&59915], [-4.305619943, -5.032944872, 0.0], [-5.997229701, 0.706859969, 0.0], [-5.997229701, -3.341335114, 0.0], [-0.2574& +&2486, -1.317237573, 3.715707299], [-4.305619943, -1.317237573, 3.715707299], [-0.25742486, -1.317237573, -3.715707299], & +&[-4.305619943, -1.317237573, -3.715707299], [-5.997229701, -1.317237573, 2.024097542], [-5.997229701, -1.317237573, -2.0& +&24097542], [-2.281522401, 0.706859969, 3.715707299], [-2.281522401, -3.341335114, 3.715707299], [-2.281522401, 0.7068599& +&69, -3.715707299], [-2.281522401, -3.341335114, -3.715707299], [-2.281522401, -5.032944872, 2.024097542], [-2.281522401,& +& -5.032944872, -2.024097542], [-6.512769451, 1.317237573, 0.0], [-2.281522401, 5.548484622, 0.0], [-2.281522401, 1.31723& +&7573, 4.231247049], [-2.281522401, 1.317237573, -4.231247049], [-4.724434024, 3.760149196, 2.442911623], [-4.724434024, & +&-1.12567405, 2.442911623], [-4.724434024, 3.760149196, -2.442911623], [-4.724434024, -1.12567405, -2.442911623], [-1.498& +&252415, 2.100507558, 4.083678226], [-3.064792387, 2.100507558, 4.083678226], [-1.498252415, 0.533967587, 4.083678226], [& +&-3.064792387, 0.533967587, 4.083678226], [-1.498252415, 2.100507558, -4.083678226], [-3.064792387, 2.100507558, -4.08367& +&8226], [-1.498252415, 0.533967587, -4.083678226], [-3.064792387, 0.533967587, -4.083678226], [-3.064792387, 5.400915798,& +& 0.783269986], [-3.064792387, 5.400915798, -0.783269986], [-6.365200627, 2.100507558, 0.783269986], [-6.365200627, 0.533& +&967587, 0.783269986], [-6.365200627, 2.100507558, -0.783269986], [-6.365200627, 0.533967587, -0.783269986], [-5.20286442& +&5, 4.238579596, 0.913768654], [-5.202864425, 4.238579596, -0.913768654], [-5.202864425, 2.231006226, 2.921342024], [-5.2& +&02864425, 0.403468919, 2.921342024], [-5.202864425, 2.231006226, -2.921342024], [-5.202864425, 0.403468919, -2.921342024& +&], [-1.367753747, 4.238579596, 2.921342024], [-3.195291055, 4.238579596, 2.921342024], [-1.367753747, 4.238579596, -2.92& +&1342024], [-3.195291055, 4.238579596, -2.921342024], [-0.607262486, 2.991497488, 3.506730538], [-3.955782317, 2.99149748& +&8, 3.506730538], [-0.607262486, -0.357022343, 3.506730538], [-3.955782317, -0.357022343, 3.506730538], [-0.607262486, 2.& +&991497488, -3.506730538], [-3.955782317, 2.991497488, -3.506730538], [-0.607262486, -0.357022343, -3.506730538], [-3.955& +&782317, -0.357022343, -3.506730538], [-3.955782317, 4.82396811, 1.674259915], [-3.955782317, 4.82396811, -1.674259915], & +&[-5.788252939, 2.991497488, 1.674259915], [-5.788252939, -0.357022343, 1.674259915], [-5.788252939, 2.991497488, -1.6742& +&59915], [-5.788252939, -0.357022343, -1.674259915], [-4.305619943, 5.032944872, 0.0], [-5.997229701, 3.341335114, 0.0], & +&[-5.997229701, -0.706859969, 0.0], [-0.25742486, 1.317237573, 3.715707299], [-4.305619943, 1.317237573, 3.715707299], [-& +&0.25742486, 1.317237573, -3.715707299], [-4.305619943, 1.317237573, -3.715707299], [-5.997229701, 1.317237573, 2.0240975& +&42], [-5.997229701, 1.317237573, -2.024097542], [-2.281522401, 3.341335114, 3.715707299], [-2.281522401, -0.706859969, 3& +&.715707299], [-2.281522401, 3.341335114, -3.715707299], [-2.281522401, -0.706859969, -3.715707299], [-2.281522401, 5.032& +&944872, 2.024097542], [-2.281522401, 5.032944872, -2.024097542], [0.0, -6.865722194, 0.0], [0.0, -2.634475145, 4.2312470& +&49], [0.0, -2.634475145, -4.231247049], [2.442911623, -5.077386768, 2.442911623], [-2.442911623, -5.077386768, 2.4429116& +&23], [2.442911623, -5.077386768, -2.442911623], [-2.442911623, -5.077386768, -2.442911623], [0.783269986, -1.851205159, & +&4.083678226], [-0.783269986, -1.851205159, 4.083678226], [0.783269986, -3.417745131, 4.083678226], [-0.783269986, -3.417& +&745131, 4.083678226], [0.783269986, -1.851205159, -4.083678226], [-0.783269986, -1.851205159, -4.083678226], [0.78326998& +&6, -3.417745131, -4.083678226], [-0.783269986, -3.417745131, -4.083678226], [0.783269986, -6.718153371, 0.783269986], [-& +&0.783269986, -6.718153371, 0.783269986], [0.783269986, -6.718153371, -0.783269986], [-0.783269986, -6.718153371, -0.7832& +&69986], [2.921342024, -5.555817169, 0.913768654], [-2.921342024, -5.555817169, 0.913768654], [2.921342024, -5.555817169,& +& -0.913768654], [-2.921342024, -5.555817169, -0.913768654], [2.921342024, -3.548243799, 2.921342024], [-2.921342024, -3.& +&548243799, 2.921342024], [2.921342024, -3.548243799, -2.921342024], [-2.921342024, -3.548243799, -2.921342024], [0.91376& +&8654, -5.555817169, 2.921342024], [-0.913768654, -5.555817169, 2.921342024], [0.913768654, -5.555817169, -2.921342024], & +&[-0.913768654, -5.555817169, -2.921342024], [1.674259915, -0.96021523, 3.506730538], [-1.674259915, -0.96021523, 3.50673& +&0538], [1.674259915, -4.30873506, 3.506730538], [-1.674259915, -4.30873506, 3.506730538], [1.674259915, -0.96021523, -3.& +&506730538], [-1.674259915, -0.96021523, -3.506730538], [1.674259915, -4.30873506, -3.506730538], [-1.674259915, -4.30873& +&506, -3.506730538], [1.674259915, -6.141205683, 1.674259915], [-1.674259915, -6.141205683, 1.674259915], [1.674259915, -& +&6.141205683, -1.674259915], [-1.674259915, -6.141205683, -1.674259915], [3.506730538, -4.30873506, 1.674259915], [-3.506& +&730538, -4.30873506, 1.674259915], [3.506730538, -4.30873506, -1.674259915], [-3.506730538, -4.30873506, -1.674259915], & +&[2.024097542, -6.350182444, 0.0], [-2.024097542, -6.350182444, 0.0], [3.715707299, -4.658572687, 0.0], [-3.715707299, -4& +&.658572687, 0.0], [2.024097542, -2.634475145, 3.715707299], [-2.024097542, -2.634475145, 3.715707299], [2.024097542, -2.& +&634475145, -3.715707299], [-2.024097542, -2.634475145, -3.715707299], [0.0, -0.610377603, 3.715707299], [0.0, -4.6585726& +&87, 3.715707299], [0.0, -0.610377603, -3.715707299], [0.0, -4.658572687, -3.715707299], [0.0, -6.350182444, 2.024097542]& +&, [0.0, -6.350182444, -2.024097542], [0.0, 6.865722194, 0.0], [0.0, 2.634475145, 4.231247049], [0.0, 2.634475145, -4.231& +&247049], [2.442911623, 5.077386768, 2.442911623], [-2.442911623, 5.077386768, 2.442911623], [2.442911623, 5.077386768, -& +&2.442911623], [-2.442911623, 5.077386768, -2.442911623], [0.783269986, 3.417745131, 4.083678226], [-0.783269986, 3.41774& +&5131, 4.083678226], [0.783269986, 1.851205159, 4.083678226], [-0.783269986, 1.851205159, 4.083678226], [0.783269986, 3.4& +&17745131, -4.083678226], [-0.783269986, 3.417745131, -4.083678226], [0.783269986, 1.851205159, -4.083678226], [-0.783269& +&986, 1.851205159, -4.083678226], [0.783269986, 6.718153371, 0.783269986], [-0.783269986, 6.718153371, 0.783269986], [0.7& +&83269986, 6.718153371, -0.783269986], [-0.783269986, 6.718153371, -0.783269986], [2.921342024, 5.555817169, 0.913768654]& +&, [-2.921342024, 5.555817169, 0.913768654], [2.921342024, 5.555817169, -0.913768654], [-2.921342024, 5.555817169, -0.913& +&768654], [2.921342024, 3.548243799, 2.921342024], [-2.921342024, 3.548243799, 2.921342024], [2.921342024, 3.548243799, -& +&2.921342024], [-2.921342024, 3.548243799, -2.921342024], [0.913768654, 5.555817169, 2.921342024], [-0.913768654, 5.55581& +&7169, 2.921342024], [0.913768654, 5.555817169, -2.921342024], [-0.913768654, 5.555817169, -2.921342024], [1.674259915, 4& +&.30873506, 3.506730538], [-1.674259915, 4.30873506, 3.506730538], [1.674259915, 0.96021523, 3.506730538], [-1.674259915,& +& 0.96021523, 3.506730538], [1.674259915, 4.30873506, -3.506730538], [-1.674259915, 4.30873506, -3.506730538], [1.6742599& +&15, 0.96021523, -3.506730538], [-1.674259915, 0.96021523, -3.506730538], [1.674259915, 6.141205683, 1.674259915], [-1.67& +&4259915, 6.141205683, 1.674259915], [1.674259915, 6.141205683, -1.674259915], [-1.674259915, 6.141205683, -1.674259915],& +& [3.506730538, 4.30873506, 1.674259915], [-3.506730538, 4.30873506, 1.674259915], [3.506730538, 4.30873506, -1.674259915& +&], [-3.506730538, 4.30873506, -1.674259915], [2.024097542, 6.350182444, 0.0], [-2.024097542, 6.350182444, 0.0], [3.71570& +&7299, 4.658572687, 0.0], [-3.715707299, 4.658572687, 0.0], [2.024097542, 2.634475145, 3.715707299], [-2.024097542, 2.634& +&475145, 3.715707299], [2.024097542, 2.634475145, -3.715707299], [-2.024097542, 2.634475145, -3.715707299], [0.0, 4.65857& +&2687, 3.715707299], [0.0, 0.610377603, 3.715707299], [0.0, 4.658572687, -3.715707299], [0.0, 0.610377603, -3.715707299],& +& [0.0, 6.350182444, 2.024097542], [0.0, 6.350182444, -2.024097542], [6.512769451, -1.317237573, 0.0], [2.281522401, -5.5& +&48484622, 0.0], [2.281522401, -1.317237573, 4.231247049], [2.281522401, -1.317237573, -4.231247049], [4.724434024, 1.125& +&67405, 2.442911623], [4.724434024, -3.760149196, 2.442911623], [4.724434024, 1.12567405, -2.442911623], [4.724434024, -3& +&.760149196, -2.442911623], [3.064792387, -0.533967587, 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-0.423246982], [6.266765451, 2.767354425, 0.423246982],& +& [6.266765451, 1.920860461, 0.423246982], [6.266765451, 2.767354425, -0.423246982], [6.266765451, 1.920860461, -0.423246& +&982], [5.638686629, 3.922680883, 0.493763111], [5.638686629, 3.922680883, -0.493763111], [5.638686629, 2.837870554, 1.57& +&857344], [5.638686629, 1.850344332, 1.57857344], [5.638686629, 2.837870554, -1.57857344], [5.638686629, 1.850344332, -1.& +&57857344], [4.553876301, 3.922680883, 1.57857344], [4.553876301, 3.922680883, -1.57857344], [4.964814595, 3.248808848, 1& +&.894893389], [4.964814595, 3.248808848, -1.894893389], [4.964814595, 4.239000832, 0.904701405], [4.964814595, 4.23900083& +&2, -0.904701405], [5.955006578, 3.248808848, 0.904701405], [5.955006578, 1.439406038, 0.904701405], [5.955006578, 3.2488& +&08848, -0.904701405], [5.955006578, 1.439406038, -0.904701405], [5.153852503, 4.351923305, 0.0], [6.067929051, 3.4378467& +&56, 0.0], [6.067929051, 1.25036813, 0.0], [5.153852503, 2.344107443, 2.007815862], [5.153852503, 2.344107443, -2.0078158& +&62], [6.067929051, 2.344107443, 1.093739313], [6.067929051, 2.344107443, -1.093739313], [4.06011319, 3.437846756, 2.0078& +&15862], [4.06011319, 3.437846756, -2.007815862], [4.06011319, 4.351923305, 1.093739313], [4.06011319, 4.351923305, -1.09& +&3739313] /), shape(sxyz_benzene_xtb),order=(/2,1/)) +real(wp), parameter, dimension(612) :: sarea_benzene_xtb = (/ 0.241185721, 0.241185721, 0.241185721, 0.241185721, 0.6170& +&17436, 0.617017436, 0.617017436, 0.617017436, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.5173494& +&88, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.626409493,& +& 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.& +&604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604& +&526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796& +&623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623& +&, 0.610796623, 0.241185721, 0.241185721, 0.241185721, 0.241185721, 0.617017436, 0.617017436, 0.617017436, 0.617017436, 0& +&.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.51& +&7349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.62640& +&9493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.604526425, 0.604526425, 0.604526425, 0.60452642& +&5, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, & +&0.604526425, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.6& +&10796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.241185721, 0.241185721, 0.2411& +&85721, 0.617017436, 0.617017436, 0.617017436, 0.617017436, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.5173494& +&88, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.626409493, 0.626409493,& +& 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.& +&626409493, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604& +&526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.610796623, 0.610796& +&623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623& +&, 0.610796623, 0.610796623, 0.610796623, 0.241185721, 0.241185721, 0.241185721, 0.617017436, 0.617017436, 0.617017436, 0& +&.617017436, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.51& +&7349488, 0.517349488, 0.517349488, 0.517349488, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.62640& +&9493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.604526425, 0.604526425, 0.60452642& +&5, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, & +&0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.6& +&10796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.2411& +&85721, 0.241185721, 0.241185721, 0.241185721, 0.617017436, 0.617017436, 0.617017436, 0.617017436, 0.517349488, 0.5173494& +&88, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488,& +& 0.517349488, 0.517349488, 0.517349488, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.& +&626409493, 0.626409493, 0.626409493, 0.626409493, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604& +&526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.610796& +&623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623& +&, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.241185721, 0.241185721, 0.241185721, 0.241185721, 0& +&.617017436, 0.617017436, 0.617017436, 0.617017436, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.51& +&7349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.62640& +&9493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.62640949& +&3, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, & +&0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.6& +&10796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.6107& +&96623, 0.610796623, 0.070423299, 0.070423299, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.1510597& +&61, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957,& +& 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.& +&176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178& +&345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.070423299, 0.180161591, 0.180161& +&591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761& +&, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0& +&.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.17& +&8345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.17834& +&5189, 0.070423299, 0.180161591, 0.180161591, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.15105976& +&1, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, & +&0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.1& +&76514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.1783& +&45189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.180161591, 0.180161591, 0.180161591, 0.1801615& +&91, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957,& +& 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.& +&176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176& +&514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423& +&299, 0.070423299, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761& +&, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0& +&.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.17& +&6514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.17834& +&5189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.070423299, 0.180161591, 0.180161591, 0.151059761, 0.15105976& +&1, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, & +&0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.1& +&76514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.1783& +&45189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189 /) +real(wp), parameter, dimension(612) :: su_benzene_xtb = (/ 0.000155103, 2.8142e-05, -0.000812893, -0.000812893, -1.33e-0& +&6, 0.000182058, -1.33e-06, 0.000182058, -0.000999257, -0.000694363, -0.000764832, -0.000603774, -0.000999257, -0.0006943& +&63, -0.000764832, -0.000603774, 0.000200158, 0.000200158, 0.000233032, 4.312e-06, 0.000233032, 4.312e-06, -3.1117e-05, -& +&3.1117e-05, -0.00023599, 0.00010553, -0.00023599, 0.00010553, -3.4091e-05, -0.000208491, -3.4091e-05, -0.000208491, -0.0& +&00887495, -0.000378149, -4.1767e-05, -0.000206335, -0.000887495, -0.000378149, -4.1767e-05, -0.000206335, 0.000143471, 0& +&.000143471, -1.4969e-05, 0.000111404, -1.4969e-05, 0.000111404, 0.000178236, 4.8218e-05, -0.000268685, -0.000753457, -0.& +&000398269, -0.000753457, -0.000398269, 0.00012856, 0.00012856, -0.000298305, -0.000508261, -0.000298305, -0.000508261, -& +&8.1389e-05, -8.1389e-05, 0.000155103, 2.8142e-05, -0.000812893, -0.000812893, 0.000182058, -1.33e-06, 0.000182058, -1.33& +&e-06, -0.000764832, -0.000603774, -0.000999257, -0.000694363, -0.000764832, -0.000603774, -0.000999257, -0.000694363, 0.& +&000200158, 0.000200158, 4.312e-06, 0.000233032, 4.312e-06, 0.000233032, -3.1117e-05, -3.1117e-05, 0.00010553, -0.0002359& +&9, 0.00010553, -0.00023599, -3.4091e-05, -0.000208491, 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0.007711655, 0.008372621, 0.006499504, 0.00& +&8372621, 0.006499504, 0.008348111, 0.008869537, 0.006887549, 0.004518708, 0.004518708, 0.007615017, 0.007615017, 0.00280& +&7865, 0.002807865, 0.005819114, 0.005819114, 0.008870798, 0.006478152, 0.006478152, 0.006478152, 0.006478152, 0.00870881& +&7, 0.008708817, 0.008708817, 0.008708817, 0.007601796, 0.007601796, 0.007601796, 0.007601796, 0.003239247, 0.003239247, & +&0.003239247, 0.003239247, 0.006893582, 0.006893582, 0.006893582, 0.006893582, 0.004508543, 0.004508543, 0.004508543, 0.0& +&04508543, 0.008022714, 0.008022714, 0.008022714, 0.008022714, 0.005710987, 0.005710987, 0.005710987, 0.005710987, 0.0084& +&40662, 0.008440662, 0.006660505, 0.006660505, 0.005045632, 0.005045632, 0.008131407, 0.008131407, 0.008870798, 0.0064781& +&52, 0.006478152, 0.006478152, 0.006478152, 0.008708817, 0.008708817, 0.008708817, 0.008708817, 0.007601796, 0.007601796,& +& 0.007601796, 0.007601796, 0.003239247, 0.003239247, 0.003239247, 0.003239247, 0.006893582, 0.006893582, 0.006893582, 0.& +&006893582, 0.004508543, 0.004508543, 0.004508543, 0.004508543, 0.008022714, 0.008022714, 0.008022714, 0.008022714, 0.005& +&710987, 0.005710987, 0.005710987, 0.005710987, 0.008440662, 0.008440662, 0.006660505, 0.006660505, 0.005045632, 0.005045& +&632, 0.008131407, 0.008131407, 0.008394867, 0.006777072, 0.007597053, 0.007597053, 0.002661295, 0.002661295, 0.007408427& +&, 0.005582524, 0.007408427, 0.005582524, 0.007852969, 0.008576998, 0.007852969, 0.008576998, 0.008614795, 0.008614795, 0& +&.005637972, 0.006977448, 0.005637972, 0.006977448, 0.005930726, 0.005930726, 0.005638518, 0.005638518, 0.007711655, 0.00& +&7711655, 0.006499504, 0.008372621, 0.006499504, 0.008372621, 0.008348111, 0.006887549, 0.008869537, 0.004518708, 0.00451& +&8708, 0.007615017, 0.007615017, 0.002807865, 0.002807865, 0.005819114, 0.005819114, 0.008394867, 0.006777072, 0.00759705& +&3, 0.007597053, 0.002661295, 0.002661295, 0.007408427, 0.005582524, 0.007408427, 0.005582524, 0.008576998, 0.007852969, & +&0.008576998, 0.007852969, 0.008614795, 0.008614795, 0.006977448, 0.005637972, 0.006977448, 0.005637972, 0.005930726, 0.0& +&05930726, 0.005638518, 0.005638518, 0.007711655, 0.007711655, 0.008372621, 0.006499504, 0.008372621, 0.006499504, 0.0083& +&48111, 0.008869537, 0.006887549, 0.004518708, 0.004518708, 0.007615017, 0.007615017, 0.002807865, 0.002807865, 0.0058191& +&14, 0.005819114 /) diff --git a/DB/xtb/benzylalcohol.fh b/DB/xtb/benzylalcohol.fh new file mode 100644 index 0000000..e29b2a1 --- /dev/null +++ b/DB/xtb/benzylalcohol.fh @@ -0,0 +1,574 @@ +!>COSMO file for benzylalcohol from xtb +real(wp), parameter :: area_benzylalcohol_xtb = 298.4524641424751, volume_benzylalcohol_xtb = 0, energy_benzylalcohol_xt& +&b = -23.1141449724 +integer, parameter, dimension(16) :: aid_benzylalcohol_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16 /) +real(wp), parameter, dimension(16,3) :: axyz_benzylalcohol_xtb = reshape(btoa*(/ [5.17817906192114, -0.48099719422562, -& +&1.3939779944169], [0.98923185303813, -0.02292475344494, 0.48494294198942], [3.80286766178003, 0.00838014592634, 0.907414& +&9115222], [-0.37168416824621, 2.23314089006662, 0.34436314606302], [-0.28223317896191, -2.31357962257056, 0.133955750676& +&47], [-2.96128978184412, 2.20734386139728, -0.13832210588145], [-2.86607966284542, -2.34512356734499, -0.3476923322728],& +& [-4.21165585672453, -0.08166444750762, -0.48562271675504], [4.38350033928269, 1.82795987124377, 1.72348156542426], [4.3& +&6249139326701, -1.49825735611381, 2.20976496901021], [0.60223101187688, 4.02266524188435, 0.62047542633166], [0.76417728& +&650711, -4.07958543858318, 0.24755779279716], [-4.00173219322761, 3.97479697863062, -0.23809814185295], [-3.838685311026& +&42, -4.13536682461168, -0.60510790325271], [-6.23120034686808, -0.10625022437996, -0.85545772041466], [4.68188189207134,& +& 0.78946243963342, -2.60767758896792] /), shape(axyz_benzylalcohol_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(16) :: aelement_benzylalcohol_xtb = (/ 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'h& +&', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(783) :: sid_benzylalcohol_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& +&, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& +&, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& +&, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3& +&, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4& +&, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4& +&, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5& +&, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6& +&, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7& +&, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7& +&, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8& +&, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9& +&, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 10, 10, 10, 10, 10, 10& +&, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10& +&, 10, 10, 10, 10, 10, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11& +&, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12& +&, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 13, 13, 13, 13, 13, 13, 13& +&, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13& +&, 13, 13, 13, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14& +&, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15& +&, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 16, 16, 16, 16, 16& +&, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16& +&, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 /) +real(wp), parameter, dimension(783,3) :: sxyz_benzylalcohol_xtb = reshape(btoa*(/ [8.639360706, -0.480997194, -1.3939779& +&94], [5.178179062, 2.98018445, -1.393977994], [5.178179062, -3.942178838, -1.393977994], [5.178179062, -0.480997194, -4.& +&855159639], [7.176493216, 1.51731696, 0.60433616], [7.176493216, -2.479311348, 0.60433616], [7.176493216, 1.51731696, -3& +&.392292148], [3.179864908, 1.51731696, -3.392292148], [7.176493216, -2.479311348, -3.392292148], [3.179864908, -2.479311& +&348, -3.392292148], [5.818897901, 0.159721645, -4.734447589], [4.537460223, 0.159721645, -4.734447589], [5.818897901, -1& +&.121716033, -4.734447589], [4.537460223, -1.121716033, -4.734447589], [5.818897901, 2.8594724, -0.753259155], [5.8188979& +&01, -3.821466789, -0.753259155], [4.537460223, -3.821466789, -0.753259155], [5.818897901, 2.8594724, -2.034696834], [4.5& +&37460223, 2.8594724, -2.034696834], [5.818897901, -3.821466789, -2.034696834], [4.537460223, -3.821466789, -2.034696834]& +&, [8.518648656, 0.159721645, -0.753259155], [8.518648656, -1.121716033, -0.753259155], [8.518648656, 0.159721645, -2.034& +&696834], [8.518648656, -1.121716033, -2.034696834], [7.567851721, 1.908675465, -0.64651058], [7.567851721, -2.870669854,& +& -0.64651058], [7.567851721, 1.908675465, -2.141445409], [7.567851721, -2.870669854, -2.141445409], [2.788506403, -2.870& +&669854, -2.141445409], [7.567851721, 0.26647022, 0.995694665], [7.567851721, -1.228464609, 0.995694665], [7.567851721, 0& +&.26647022, -3.783650654], [2.788506403, 0.26647022, -3.783650654], [7.567851721, -1.228464609, -3.783650654], [2.7885064& +&03, -1.228464609, -3.783650654], [5.925646476, -2.870669854, 0.995694665], [5.925646476, 1.908675465, -3.783650654], [5.& +&925646476, -2.870669854, -3.783650654], [4.430711647, -2.870669854, -3.783650654], [6.547732203, 0.888555947, -4.2625014& +&41], [3.808625921, 0.888555947, -4.262501441], [6.547732203, -1.850550335, -4.262501441], [3.808625921, -1.850550335, -4& +&.262501441], [6.547732203, 2.387526252, -0.024424854], [6.547732203, -3.349520641, -0.024424854], [3.808625921, -3.34952& +&0641, -0.024424854], [6.547732203, 2.387526252, -2.763531135], [6.547732203, -3.349520641, -2.763531135], [3.808625921, & +&-3.349520641, -2.763531135], [8.046702508, 0.888555947, -0.024424854], [8.046702508, -1.850550335, -0.024424854], [8.046& +&702508, 0.888555947, -2.763531135], [2.309655616, 0.888555947, -2.763531135], [8.046702508, -1.850550335, -2.763531135],& +& [2.309655616, -1.850550335, -2.763531135], [6.833901164, 2.558470308, -1.393977994], [6.833901164, -3.520464696, -1.393& +&977994], [3.52245696, -3.520464696, -1.393977994], [8.217646564, 1.174724907, -1.393977994], [8.217646564, -2.136719296,& +& -1.393977994], [6.833901164, -0.480997194, -4.433445496], [3.52245696, -0.480997194, -4.433445496], [8.217646564, -0.48& +&0997194, 0.261744107], [8.217646564, -0.480997194, -3.049700096], [2.13871156, -0.480997194, -3.049700096], [5.178179062& +&, 1.174724907, -4.433445496], [5.178179062, -2.136719296, -4.433445496], [5.178179062, -3.520464696, 0.261744107], [5.17& +&8179062, 2.558470308, -3.049700096], [5.178179062, -3.520464696, -3.049700096], [0.989231853, -0.022924753, 4.716189991]& +&, [0.989231853, -0.022924753, -3.746304107], [3.432143476, 2.41998687, -1.957968681], [1.772501839, 0.760345232, 4.56862& +&1168], [0.205961867, 0.760345232, 4.568621168], [1.772501839, -0.806194739, 4.568621168], [0.205961867, -0.806194739, 4.& +&568621168], [1.772501839, 0.760345232, -3.598735284], [0.205961867, 0.760345232, -3.598735284], [1.772501839, -0.8061947& +&39, -3.598735284], [0.205961867, -0.806194739, -3.598735284], [-1.932110171, -0.936693407, 3.406284966], [1.903000507, 2& +&.89841727, 3.406284966], [1.903000507, -2.944266777, 3.406284966], [1.903000507, 2.89841727, -2.436399082], [1.903000507& +&, -2.944266777, -2.436399082], [2.663491768, 1.651335162, 3.99167348], [-0.685028062, 1.651335162, 3.99167348], [2.66349& +&1768, -1.697184669, 3.99167348], [-0.685028062, -1.697184669, 3.99167348], [2.663491768, 1.651335162, -3.021787596], [2.& +&663491768, -1.697184669, -3.021787596], [2.663491768, 3.483805784, 2.159202857], [2.663491768, -3.529655291, 2.159202857& +&], [2.663491768, 3.483805784, -1.189316973], [2.663491768, -3.529655291, -1.189316973], [3.013329395, -0.022924753, 4.20& +&0650241], [-1.034865689, -0.022924753, 4.200650241], [-1.034865689, -0.022924753, -3.230764357], [0.989231853, 2.0011727& +&88, 4.200650241], [0.989231853, -2.047022295, 4.200650241], [0.989231853, 2.001172788, -3.230764357], [0.989231853, -2.0& +&47022295, -3.230764357], [8.034114711, 0.008380146, 0.907414912], [3.802867662, 4.239627195, 0.907414912], [3.802867662,& +& -4.222866904, 0.907414912], [3.802867662, 0.008380146, 5.138661961], [6.245779285, 2.451291769, 3.350326535], [6.245779& +&285, -2.434531477, 3.350326535], [6.245779285, 2.451291769, -1.535496711], [4.586137648, 0.791650132, 4.991093137], [3.0& +&19597676, 0.791650132, 4.991093137], [4.586137648, -0.77488984, 4.991093137], [3.019597676, -0.77488984, 4.991093137], [& +&3.019597676, -0.77488984, -3.176263314], [4.586137648, 4.092058372, 1.690684897], [3.019597676, 4.092058372, 1.690684897& +&], [4.586137648, -4.07529808, 1.690684897], [3.019597676, -4.07529808, 1.690684897], [4.586137648, 4.092058372, 0.124144& +&926], [3.019597676, 4.092058372, 0.124144926], [4.586137648, -4.07529808, 0.124144926], [3.019597676, -4.07529808, 0.124& +&144926], [7.886545888, 0.791650132, 1.690684897], [7.886545888, -0.77488984, 1.690684897], [7.886545888, 0.791650132, 0.& +&124144926], [7.886545888, -0.77488984, 0.124144926], [6.724209686, 2.92972217, 1.821183565], [6.724209686, -2.912961878,& +& 1.821183565], [6.724209686, 2.92972217, -0.006353742], [6.724209686, -2.912961878, -0.006353742], [6.724209686, 0.92214& +&88, 3.828756935], [6.724209686, -0.905388508, 3.828756935], [4.716636316, 2.92972217, 3.828756935], [2.889099008, 2.9297& +&2217, 3.828756935], [4.716636316, -2.912961878, 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[5.775& +&621205, 0.78946244, -4.615493451], [3.588142579, 0.78946244, -4.615493451], [6.689697754, 0.78946244, -3.701416902], [2.& +&67406603, 0.78946244, -3.701416902], [4.681881892, 1.883201753, -4.615493451], [4.681881892, -0.304276874, -4.615493451]& +&, [4.681881892, 2.797278301, -1.513938276], [4.681881892, 2.797278301, -3.701416902] /), shape(sxyz_benzylalcohol_xtb),o& +&rder=(/2,1/)) +real(wp), parameter, dimension(783) :: sarea_benzylalcohol_xtb = (/ 0.161385165, 0.161385165, 0.161385165, 0.161385165, & +&0.412866318, 0.412866318, 0.412866318, 0.412866318, 0.412866318, 0.412866318, 0.346175271, 0.346175271, 0.346175271, 0.3& +&46175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.3461& +&75271, 0.346175271, 0.346175271, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.4191508& +&47, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 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0.178345189, 0.178345189, 0.178345189 /) +real(wp), parameter, dimension(783) :: su_benzylalcohol_xtb = (/ -0.008287445, -0.005100171, -0.009659472, -0.003191457,& +& -0.002682703, -0.009817952, -0.002715615, -3.008e-06, -0.008414578, -0.007221449, -0.00348519, -0.005272771, -0.0035016& +&27, -0.002964784, -0.003563226, -0.010215061, -0.010235382, -0.004806281, -0.006182148, -0.009017847, -0.008893875, -0.0& +&08527884, -0.008691325, -0.007685461, -0.008323439, -0.007193851, -0.009740838, -0.003596788, -0.008694379, -0.005991563& +&, -0.003984271, -0.008205844, -0.00380793, -0.005403584, -0.00699409, -0.003998127, -0.000790142, -0.002970352, -0.00822& +&9122, -0.007496569, -0.003267684, -6.519e-05, -0.00656176, -0.004096284, -0.002861592, -0.009825918, -0.000143583, -0.00& +&3573011, -0.008545116, -0.008704523, -0.009018751, -0.009721845, -0.00495234, -0.000585404, -0.008453669, -0.004185748, & +&-0.004054748, -0.009576651, -0.0096173, -0.007099461, -0.008791751, -0.003308616, -0.00334948, -0.00918988, -0.007374032& +&, -0.002130857, -0.000623054, -0.005773952, -0.005991291, -0.000153545, -0.008419825, -5.9745e-05, -0.000750921, 0.00010& +&6438, -2.926e-06, -0.000212982, 0.0001334, -7.7392e-05, -0.000292449, -0.000642559, -0.00083421, -0.000755034, -0.000417& +&309, 0.000269201, 0.000245759, 3.3128e-05, -1.348e-06, 3.3931e-05, -4.8179e-05, 4.2182e-05, -0.000157564, 0.000265531, -& +&0.00060763, 2.69e-07, 1.1518e-05, 3.6893e-05, -3.922e-06, 0.0, -0.000472455, -0.000509922, 8.5012e-05, 0.000178711, -0.0& +&00111908, -9.3905e-05, -0.001960191, 0.001056097, -0.000888254, 0.001915612, 0.001306179, 0.000348229, 0.001623561, 0.00& +&1851898, 0.001752578, 0.001772737, 0.00150736, 8.201e-06, 0.000946075, 0.001350508, -0.000680323, 0.000500886, 0.0007949& +&66, 0.000787751, -0.001936629, -0.000310504, -0.001889618, -0.001784485, -0.000769295, -0.000134575, 0.000159343, -0.001& +&234514, -0.000467765, -0.000496668, 0.001191647, 0.001062393, 0.001017728, 0.001529398, 0.000791195, 0.001439566, 0.0030& +&14086, 0.00188808, 0.000146389, 0.001193435, 0.001379952, 0.001302151, 0.001453117, 0.001069108, 0.000156622, -0.0003260& +&28, 0.000180074, 0.001296792, -0.000301105, 0.000204669, -0.000547252, 0.000708831, 6.2974e-05, -0.001756458, -0.0017287& +&98, -0.001340473, 0.001548524, 0.001053258, 0.0, -5.7231e-05, 0.001673126, 0.001423094, 0.001164586, 0.000861778, 0.0017& +&93331, -0.001206335, 0.000372005, -0.000409407, -0.000692034, 0.000760635, -0.000111563, 0.000389254, -0.000113265, -0.0& +&00412214, -0.000416199, -0.000621282, -0.000538295, -0.000538716, -0.000817126, -0.000832431, 2.5813e-05, 0.000540596, 0& +&.000266206, 0.000438904, 0.000228117, 0.000479167, 0.000719003, -1.6386e-05, -1.3169e-05, -6.3867e-05, 0.000510727, 7.49& +&25e-05, 0.000115889, -0.000157672, 0.000541702, -0.000389974, -0.000895677, -0.000258608, -3.0673e-05, -0.000254933, 4.0& +&212e-05, 0.000238063, 0.000503059, 5.787e-05, 0.00081777, 0.000352092, -0.000139728, 0.000128271, 0.00049994, 2.293e-05,& +& -0.000615784, -0.00041879, 1.8513e-05, -0.000366682, -0.000393436, -0.00101799, 0.000448452, 0.000297924, 0.0002789, -0& +&.000510074, -0.000706205, 0.00054009, -0.00011781, -6.4729e-05, -0.000456072, -0.000686867, -0.000285486, -0.000449785, & +&-0.000914023, -0.000900885, -0.000625692, -0.000578593, 4.8538e-05, 0.000438119, 5.0698e-05, 0.00036685, -0.000175407, -& +&0.000151071, 0.000383971, -1.7334e-05, -1.6742e-05, -0.001743968, 0.000289492, -0.000103755, 0.000156208, -0.000201825, & +&-0.000865038, 0.000295656, -0.000376517, -0.000989618, -0.000512851, -2.1501e-05, 9.9269e-05, 5.9987e-05, 0.000280325, 6& +&.2495e-05, 8.2371e-05, -0.001050708, -0.000308645, 7.627e-05, -0.000561731, 1.249e-05, -0.000667985, -0.001481704, -8.99& +&32e-05, -0.000231917, -0.001037474, -0.000368848, 0.00033473, 0.000147968, 9.3838e-05, 0.000362122, -0.000631076, -0.000& +&58397, 0.000411729, -8.094e-05, 0.000389916, -0.000419002, -0.000528238, -0.000709999, -0.000734262, -0.000544479, -0.00& +&0403961, -0.000788723, -0.000482054, 0.000471538, 0.000194607, 0.000445434, 0.000151732, 0.000284221, 1e-09, 0.000424554& +&, 0.000197588, 6.445e-05, -0.000136923, -0.000243022, -1.2956e-05, 9.2597e-05, -2.5317e-05, 0.000209076, -0.000114929, 0& +&.000363147, -8.687e-06, -0.000142251, -0.000488571, -0.00043311, 1.9629e-05, -0.000932847, 0.000101517, 0.000340968, 0.0& +&00123841, 0.000229917, 0.000312545, 0.000420335, 0.000120028, -0.000192414, 0.00035859, -0.000522842, -0.000674906, -0.0& +&00270298, -8.4224e-05, 6.5501e-05, -0.000307374, -0.000878004, -0.000222712, -8.3718e-05, 0.000338453, 0.00037194, 3.881& +&8e-05, 0.000314047, -0.000696163, -0.000593993, 0.000289633, -8.1017e-05, 0.000347303, -0.00075997, -0.000803799, -0.000& +&488772, -0.000591872, -0.00081058, -0.000542479, -0.000536925, -0.000339898, 0.000410527, 0.000210095, 0.000444, 4.7592e& +&-05, 0.000223916, 0.000407937, 0.000283129, 3.0213e-05, -7.9067e-05, -0.000264539, -1.3839e-05, -7.57e-07, -1.4282e-05, & +&0.000119906, -0.000141928, 8.7292e-05, -1.932e-06, 0.000397789, -0.00019176, -2.0957e-05, -0.000289802, -0.000969258, -5& +&.5e-07, -0.000397229, 0.000130645, 8.027e-05, 0.000390204, 0.000200174, 7.1976e-05, 0.00021633, 0.000404311, 0.000154026& +&, -0.000160756, 0.000377737, -0.000565792, -0.000655947, -0.000271466, -9.8334e-05, 7.2033e-05, -0.000874922, -0.0003968& +&06, -0.000420232, -0.000103809, 0.000249824, 0.000359971, -9.4726e-05, -0.000756109, -0.000557605, -8.3354e-05, -0.00012& +&8985, 0.000220322, 0.000244895, -0.000722237, -0.000606372, -0.00085922, -0.000672253, -0.000700414, -0.000360317, -0.00& +&0686174, -0.000359124, 0.000228246, 0.000227275, -0.00010971, -0.000129792, 0.000284463, 0.000251696, 0.000404184, 0.000& +&406182, -4.3689e-05, -3.5313e-05, -0.000669874, 0.000366266, 0.000355338, -1.52e-07, -4.8994e-05, -0.000144916, -7.3354e& +&-05, -0.000408846, -0.000478114, -0.000535451, -8.3708e-05, -0.000183703, -6.9689e-05, -5.1e-08, 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0.000889726, 1.7947e-05& +&, 0.001925441, 0.000501058, 0.000998553, 0.000699485, 0.002117947, 0.000429789, 0.002418212, 0.002337332, 0.000165675, 0& +&.002454431, 0.002113566, 0.002101222, 0.002054037, 0.000342241, 0.002079037, 1.0501e-05, 0.001998951, 0.00096627, 0.0011& +&49074, 0.001924426, 0.000524873, 0.001090901, 0.002400253, 0.002178939, -1.1479e-05, 0.000693343, 0.002088678, 0.0021168& +&39, 5.6556e-05, 0.00183799, 0.000259609, 0.002096123, 0.002030776, 0.002105856, 0.001909605, 0.001714652, 0.001398427, 0& +&.002127784, 1.7717e-05, 0.002115893, 0.001476229, 0.000453577, 0.002076829, 0.001357009, 0.001456255, 0.00035898, 0.0016& +&44254, 1.3051e-05, 0.000419053, 0.002100205, 0.001336429, 0.002117944, 0.000728397, 0.002141059, 0.001803494, 0.00211228& +&3, 0.001056602, 0.002131008, 0.000147292, 0.000775259, 0.000172049, 0.001040811, 4.457e-05, 0.002102509, 0.001842924, 0.& +&00081454, 0.00191907, 0.001923787, 7.18e-07, 0.001812204, 5.1309e-05, 0.001912853, 0.001802407, 0.001901812, 0.001752357& +&, 0.001564644, 0.001446231, 0.001905553, 0.001904484, 0.001185304, 0.000747853, 0.001804119, 0.000881273, 0.001556732, 0& +&.00049593, 0.001234123, 0.000737065, 0.00191084, 0.000931903, 0.001884333, 0.000703841, 0.001886493, 0.001786554, 0.0018& +&94898, 0.000824805, 0.001914294, 3.2946e-05, 0.000651854, 0.000366704, 0.000565718, 0.000175105, 0.001855587, 0.00175358& +&8, 0.000821653, 0.002000191, 0.001908034, 4.81e-07, 0.00197531, 4.191e-05, 0.001837689, 0.001995942, 0.001868531, 0.0019& +&90991, 0.001504093, 7.4092e-05, 0.001592153, 9.7941e-05, 0.001991201, 0.002000379, 0.000800284, 0.001155151, 0.000527799& +&, 0.001639604, 0.000886713, 0.001861885, 0.000793699, 0.001225093, 0.000749696, 0.001992563, 0.000956202, 0.001997755, 0& +&.001858075, 0.001939383, 0.000859437, 0.001977591, 0.002004376, 2.4673e-05, 0.00039795, 0.000619497, 0.000196627, 0.0005& +&50432, 0.001840431, 0.001935942, 0.00062531, 0.001936881, 0.00170111, 4.3617e-05, 0.00193067, 0.000192934, 0.001781822, & +&0.001935335, 0.001865204, 0.001933376, 0.001257028, 1.7211e-05, 0.001466975, 0.001933401, 9.771e-06, 0.001936501, 0.0004& +&12819, 0.001287704, 0.000342982, 0.001365904, 0.001212202, 0.001893528, 0.000416027, 7.594e-06, 0.001445023, 0.000686285& +&, 0.001931138, 0.001198861, 0.001936511, 0.001645547, 0.001881485, 0.000967231, 0.001926668, 0.001928141, 0.000104171, 0& +&.000153086, 0.000638613, 4.9702e-05, 0.000905784, 0.001707067, 0.001921818, 0.001940627, 0.000546347, 0.000613442, 0.001& +&569872, 0.001625303, 0.000147347, 0.000159249, 0.001939983, 0.001942013, 0.001946706, 0.001945334, 0.001440473, 0.001507& +&611, 0.001731059, 0.001775736, 0.001041049, 0.001068546, 0.001904836, 0.001908831, 8.7961e-05, 0.000125228, 6.99e-07, 2.& +&104e-06, 0.000944809, 0.000993389, 5.0979e-05, 8.6595e-05, 0.000516599, 0.000614321, 0.00180225, 0.001827114, 0.00194695& +&, 0.00194724, 0.000565596, 0.000668768, 0.001948779, 0.001947825, 5.8578e-05, 0.001418562, 0.001873505, 0.001946297, 0.0& +&13432985, 0.01340154, 0.013792584, 0.012837362, 0.008606819, 0.01239502, 0.012514689, 0.015284427, 0.014802172, 0.015390& +&661, 0.014643553, 0.012680099, 0.012716249, 0.001061007, 0.014035441, 0.007586338, 0.009283581, 0.010612993, 0.015322664& +&, 0.013108121, 0.015145333, 0.012508781, 0.007524729, 0.01548954, 0.013110388, 0.014553424, 3.0988e-05, 0.002883289, 0.0& +&12600742, 0.012898594, 0.010352839, 0.016049738, 0.012346942, 0.005573405, 0.012884918, 0.013368364, 0.015469482, 0.0130& +&11477, 0.013313126, 0.015085053, 0.013759896, 0.005955866, 0.013208009, 0.014635956, 0.01307328, 0.005021976, 0.01564246& +&4, 0.013128502, 0.014655592, 0.006852879, 0.013162458 /) +real(wp), parameter, dimension(783) :: spot_benzylalcohol_xtb = (/ -0.072851541, 0.038100463, -0.081310752, 0.00690092, & +&-0.040781913, -0.077025514, 0.003916954, 0.111254985, -0.074611808, -0.050737779, 0.019388727, 0.049093704, -0.026194536& +&, -0.010918094, 0.007878184, 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-0.035361998, 0.020769695, 0.000634993, 0.015667222, -0.004030342, 0.071558218, -0.043916& +&519, 0.030850036, 0.000846633, 0.035131016, -0.042421817, 0.020881041, -0.003087383, -0.011993446, 0.009969076, 0.002874& +&633, 0.016758442, -0.020656664, -0.055659743, 0.027807414, -0.024382578, 0.014044186, 0.010253062, -0.004912286, 0.00893& +&3875, 0.013999525, 0.014700627, 0.012794308, 0.013102059, -0.015586853, 0.024325139, 0.030230623, -0.019176125, -0.00648& +&2206, 0.02393906, 0.032398177, -0.051007399, -0.024863656, -0.029671119, -0.042711599, -0.062355123, -0.091437134, 0.002& +&441693, -0.036149846, -0.007398427, -0.094595584, 0.001924028, -0.002795735, 0.020294052, 0.021122826, 0.008790117, 0.00& +&9244356, 0.070127622, 0.049533179, -0.063261818, 0.013098101, 0.01505415, 0.008630674, 0.009768097, 0.01902036, 0.026273& +&498, -0.010471944, 0.002713624, 0.019412286, -0.099820948, -0.006877128, -0.024317116, -0.048875863, 0.012592373, -0.049& +&071989, -0.022725925, -0.067732521, 0.008105866, 0.010687224, 0.002036208, -0.01503672, 0.017814256, 0.013227245, 0.0255& +&4934, 0.002186402, 0.036185326, -0.067260102, 0.020987666, 0.004551475, 0.005555254, 0.022860938, 0.009136348, 0.0269433& +&09, 0.009179855, 0.004440744, 0.005791076, 0.000106348, 0.013726301, 0.004778998, 0.007735572, -0.002371805, 0.023928761& +&, 0.018147795, 0.022916208, 0.018227159, 0.028574687, 0.028711092, 0.023491191, 0.001724017, -0.006543654, 0.043360201, & +&0.017123532, 0.011555508, 0.018091713, 0.012563505, 0.015502129, 0.005577554, -0.005735316, 0.02230016, 0.006525679, 0.0& +&09027126, 0.02489, 0.014294229, 0.023822016, 0.016599374, 0.029763154, 0.035302436, 0.028201017, 0.018738209, 0.03011579& +&6, 0.014388586, -0.000586047, 0.029926396, 0.010213613, -0.001064311, 0.011863197, -0.007543343, 0.017991992, 0.01753059& +&3, 0.002279743, -0.001558234, -0.011706058, -9.8955e-05, -0.000274204, -0.02276269, 0.001242083, -0.003971178, 0.0002271& +&68, -0.002769503, -0.011765306, -0.010836326, -0.014756532, -0.010004106, 0.002841147, 0.002825731, -0.000189519, 0.0019& +&75323, -0.006065548, -0.017091366, 0.006409509, -0.004965269, -0.045197098, -0.043882435, 0.000912554, -0.000161262, -0.& +&010514159, -0.003951378, -0.008173366, 0.001296506, -0.002702762, -0.007553756, -0.019956073, -0.005635556, 0.00174999, & +&0.002206282, -0.007960728, 0.003581758, -0.006686031, -0.048148767, -0.001427109, 0.006664486, -0.029415359, 0.006301733& +&, -0.005802046, -0.024091131, -0.002283512, -0.000776929, -0.008532514, -0.010143355, 0.001902614, -0.003027218, 0.01408& +&1441, 0.018201196, -0.000559021, 0.001049534, 0.011485176, 0.01316021, 0.013757772, 0.002027175, 0.002278414, -0.0034125& +&8, -0.002379343, 0.003632163, 0.004166825, -0.002159729, -0.000631034, 0.017165213, 0.018654519, 0.01688654, 0.019345183& +&, 0.011662892, 0.013394551, 0.013568631, 0.017525397, 0.018811858, 0.006218787, 0.001634965, 0.009589495, 0.009349822, 0& +&.011096125, 0.010579029, 0.011059907, 0.012254385, 0.00721366, 0.006223372, -0.003761758, 0.007718922, 0.008407441, -0.0& +&07312501, 0.018028808, 0.016438059, 0.01524834, 0.01819427, 0.011494993, 0.013746636, 0.020671486, 0.021348396, 0.015443& +&08, 0.001521729, 0.002422509, 0.004389691, 0.007102696, 0.012718529, 0.006217594, -0.007638902, 0.007630499, -0.00720151& +&9, 0.014326806, 0.015004622, 0.012535184, 0.007512963, -0.005178868, -0.004643058, 0.005174214, -0.008060206, 0.00859404& +&, -0.00739088, -0.005568274, -0.004606154, -0.002837303, -0.007234819, -0.003551482, -0.005923796, -0.001554498, 0.00455& +&08, 0.009209755, 0.00419096, 0.010567501, 0.008512845, 0.010540618, 0.010814649, 0.0130538, -0.000518103, 0.002047924, -& +&0.015734967, 0.005534046, -0.015462288, 0.005622274, 0.000227865, 0.002691312, -0.001779264, 0.004707031, -0.005727658, & +&-0.00317646, 0.000553646, -0.009823902, -0.001757906, -0.007694667, 0.002979559, 0.002844069, 0.00827111, -0.001031932, & +&0.011475324, 0.006684091, 0.009634212, 0.002908014, 0.013715812, 0.010569215, -0.002043174, -0.010856844, 0.001019947, 0& +&.004580585, 0.009976424, -0.009518292, -0.001361919, -0.00697264, -0.001382989, 0.004101021, 0.004878376, 0.017075102, -& +&0.004435175, -0.000763505, 0.007138485, 0.004160219, 0.010106954, 0.007992403, -0.0059718, -0.001686018, -0.007171483, -& +&0.002677131, -0.001905012, 0.0021772, -0.00381466, 0.001066487, 0.014347385, 0.013811427, 0.017389258, 0.016957459, 0.01& +&1997488, 0.008641994, 0.013168246, 0.010487192, 0.005489128, 0.00458402, -0.007708965, 0.010503333, 0.009793464, 0.00456& +&5621, -0.000224757, 0.006717496, 0.003431454, 0.002196673, 0.00015891, -0.002633249, 0.005964557, -0.008337591, 0.004189& +&48, 0.01321043, 0.0065747, 0.012993004, 0.009705732, 0.01023547, 0.008717233, 0.014140066, 0.01298908, 0.017627248, 0.01& +&2001203, 0.014156507, 0.012583018, -0.010820767, 0.001290834, -0.006595198, 0.005813232, 0.009415369, 0.015269257, -0.00& +&1925735, -0.004955309, 0.001855549, -0.001610928, -0.008179366, 0.025355717, 0.023455191, 0.016523296, 0.027642991, 0.00& +&9945675, 0.021212346, 0.024348027, 0.022361299, 0.022501825, 0.026884676, 0.023106921, 0.028546007, 0.002136753, -0.0070& +&0455, 0.014072793, 0.031317274, 0.011539361, 0.01384805, 0.012092507, 0.021130187, 0.02492324, 0.022403783, 0.031242776,& +& 0.018850024, 0.0255902, 0.019427977, 0.027800851, 0.018814807, 0.032475275, 0.010499, -0.000921774, 0.018054326, 0.0313& +&81103, 0.00628709, 0.017562953, 0.026794298, 0.006565815, 0.022765275, 0.023829906, 0.02681564, -0.027116653, -0.0076382& +&75, 0.016683897, 0.000506056, 0.011957847, 0.016828014, 0.01999012, 0.013125804, 0.016010689, -0.005117848, 0.000106218,& +& -0.018122957, -0.010385596, -0.014303026, -0.016347645, -0.04047779, -0.011312376, 0.007730274, -0.032329343, 0.0073730& +&42, 0.003478995, 0.016397107, 0.005963347, 0.009878282, 0.016045033, 0.007935128, 0.014505037, -0.002289188, 0.006885968& +&, -0.036345304, -0.006767849, -0.055719733, -0.015960072, 0.000563812, -0.024200788, 0.010837504, 0.019037386, -0.002788& +&68, 0.01157478, 0.003857949, -0.030291293, 0.03349725, 0.025277206, 0.026794874, 0.020323549, 0.029224498, 0.022569295, & +&0.025671167, 0.024342796, 0.026167803, 0.024746985, 0.031715447, 0.032430629, 0.027947952, 0.021498438, 0.028841722, 0.0& +&28014279, 0.031697985, 0.024642874, 0.022501518, 0.026676836, 0.023801942, 0.025090317, 0.019466421, 0.028336441, 0.0261& +&27153, 0.022866221, 0.027419326, 0.023656936, 0.029193172, 0.031140738, 0.027141848, 0.023397679, 0.030007658, 0.0254230& +&22, 0.031733899, 0.033699698, 0.022488616, 0.024425544, 0.02437962, 0.025518361, -0.023732019, 0.002214164, -0.000274407& +&, 0.003962394, -0.011382844, 0.003071938, 0.001644397, 0.003840641, -0.000229405, 0.00253034, -0.014210628, -0.022879017& +&, -0.004227782, -0.008525444, -0.000780686, -0.021777441, 0.00296492, 0.004313498, -0.005530762, -0.001266667, 0.0023261& +&06, -0.012700239, 0.000728406, 0.004726324, -0.004565732, 0.002369631, -0.005819117, -0.017879284, -0.002392271, 0.00441& +&8857, -0.011828379, 0.002241495, -0.006872769, -0.031696022, 0.003709914, -0.006324839, 0.003628452, -0.000657724, 0.018& +&018677, 0.020702075, 0.018711275, 0.018040327, 0.01932286, 0.015774564, 0.020651773, 0.020447858, 0.020673876, 0.0205420& +&58, 0.018353811, 0.016741413, 0.018718951, 0.017394371, 0.019688753, 0.019901801, 0.016842878, 0.017983087, 0.018616438,& +& 0.018728452, 0.018900472, 0.019267802, 0.016980826, 0.017983618, 0.02012036, 0.019815386, 0.020047888, 0.020106853, 0.0& +&18587517, 0.019152387, 0.020706044, 0.020285526, 0.019386591, 0.015666187, 0.016648173, 0.017804918, 0.016769087, 0.0175& +&80605, 0.019902173, 0.020113283, 0.013202506, 0.011678885, 0.01215137, 0.006274592, 0.012664775, 0.008679918, 0.01091334& +&7, 0.012219767, 0.010796891, 0.0122198, 0.013183512, 0.01280723, 0.013541199, 0.013257085, 0.007063437, 0.013422366, 0.0& +&10963558, 0.012158991, 0.009215759, 0.011007903, 0.009097285, 0.011317588, 0.010124612, 0.005885137, 0.011093211, 0.0095& +&3147, 0.012458315, 0.009123514, 0.012610366, 0.012839677, 0.013372922, 0.009379887, 0.013046181, 0.013631179, 0.00978961& +&8, 0.011514365, 0.01272367, 0.008534447, 0.009145847, 0.011157861, 0.011097348, 0.016857926, 0.014982721, 0.01369248, 0.& +&016196873, 0.015101726, 0.01274036, 0.012346798, 0.016751153, 0.016417244, 0.017046132, 0.016725328, 0.016575433, 0.0151& +&50528, 0.01693924, 0.015608487, 0.014641909, 0.014188967, 0.016093691, 0.015703634, 0.014232373, 0.012789835, 0.01235938& +&4, 0.011413932, 0.014733318, 0.013953375, 0.015220795, 0.013183756, 0.016034681, 0.01431918, 0.016237243, 0.015463834, 0& +&.016919289, 0.016215421, 0.01654402, 0.014609086, 0.017051057, 0.016171216, 0.012269751, 0.014690323, 0.015788641, 0.016& +&643137, 0.075859649, 0.060997005, 0.061635598, 0.082505046, 0.01742753, 0.064886563, 0.071511614, 0.045673486, 0.0540014& +&2, 0.064517131, 0.07374867, 0.075342405, 0.082423524, -0.000602947, 0.058641055, 0.035235944, 0.028631026, 0.069787612, & +&0.05050534, 0.080009497, 0.043858364, 0.072475698, 0.012393324, 0.051209036, 0.077337419, 0.084275403, -0.015695975, 0.0& +&02851057, 0.065732176, 0.079362297, 0.017346804, 0.040323849, 0.041260657, 0.066762639, 0.071157065, 0.085258448, 0.0365& +&10692, 0.073752471, 0.027871349, 0.058265598, 0.079884906, 0.017001594, 0.067230821, 0.045301666, 0.065470525, 0.0087607& +&12, 0.057975058, 0.077814616, 0.02667598, 0.055726634, 0.08276715 /) diff --git a/DB/xtb/bromobenzene.fh b/DB/xtb/bromobenzene.fh new file mode 100644 index 0000000..4f33892 --- /dev/null +++ b/DB/xtb/bromobenzene.fh @@ -0,0 +1,448 @@ +!>COSMO file for bromobenzene from xtb +real(wp), parameter :: area_bromobenzene_xtb = 269.31572140678, volume_bromobenzene_xtb = 0, energy_bromobenzene_xtb = -& +&19.4666293673 +integer, parameter, dimension(12) :: aid_bromobenzene_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12 /) +real(wp), parameter, dimension(12,3) :: axyz_bromobenzene_xtb = reshape(btoa*(/ [0.0, 0.0, 6.09211419764452], [0.0, 0.0,& +& 2.45781813299183], [2.29845410092641, 0.0, 1.1904835398898], [-2.29845410092641, 0.0, 1.1904835398898], [2.277763123803& +&51, 0.0, -1.44333105125814], [-2.27776312380351, 0.0, -1.44333105125814], [0.0, 0.0, -2.76173521080342], [4.069458241717& +&28, 0.0, 2.22343368826272], [-4.06945824171728, 0.0, 2.22343368826272], [4.06255908878643, 0.0, -2.45691581848642], [-4.& +&06255908878643, 0.0, -2.45691581848642], [0.0, 0.0, -4.81366154682266] /), shape(axyz_bromobenzene_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(12) :: aelement_bromobenzene_xtb = (/ 'br', 'c', 'c', 'c', 'c', 'c', 'c', 'h', 'h& +&', 'h', 'h', 'h' /) +integer, parameter, dimension(623) :: sid_bromobenzene_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& +& 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& +& 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,& +& 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3,& +& 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3,& +& 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4,& +& 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5,& +& 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6,& +& 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6,& +& 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7,& +& 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8,& +& 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8,& +& 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9,& +& 9, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, & +&10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, & +&11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, & +&12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, & +&12, 12, 12, 12 /) +real(wp), parameter, dimension(623,3) :: sxyz_bromobenzene_xtb = reshape(btoa*(/ [4.08180805, 0.0, 6.092114198], [-4.081& +&80805, 0.0, 6.092114198], [0.0, 4.08180805, 6.092114198], [0.0, -4.08180805, 6.092114198], [0.0, 0.0, 10.173922248], [2.& +&356632977, 2.356632977, 8.448747174], [-2.356632977, 2.356632977, 8.448747174], [2.356632977, -2.356632977, 8.448747174]& +&, [-2.356632977, -2.356632977, 8.448747174], [0.755606491, 0.755606491, 10.031565254], [-0.755606491, 0.755606491, 10.03& +&1565254], [0.755606491, -0.755606491, 10.031565254], [-0.755606491, -0.755606491, 10.031565254], [0.755606491, 3.9394510& +&56, 6.847720688], [-0.755606491, 3.939451056, 6.847720688], [0.755606491, -3.939451056, 6.847720688], [-0.755606491, -3.& +&939451056, 6.847720688], [0.755606491, 3.939451056, 5.336507707], [-0.755606491, 3.939451056, 5.336507707], [0.755606491& +&, -3.939451056, 5.336507707], [-0.755606491, -3.939451056, 5.336507707], [3.939451056, 0.755606491, 6.847720688], [-3.93& +&9451056, 0.755606491, 6.847720688], [3.939451056, -0.755606491, 6.847720688], [-3.939451056, -0.755606491, 6.847720688],& +& [3.939451056, 0.755606491, 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0.0, -2.456915818], [-4.062559089, 0.& +&0, -4.743308221], [-5.382608358, 1.320049269, -3.776965088], [-5.382608358, -1.320049269, -3.776965088], [-3.639312106, & +&0.423246982, -4.66356808], [-4.485806071, 0.423246982, -4.66356808], [-3.639312106, -0.423246982, -4.66356808], [-4.4858& +&06071, -0.423246982, -4.66356808], [-4.485806071, 2.206652262, -2.880162801], [-4.485806071, -2.206652262, -2.880162801]& +&, [-6.26921135, 0.423246982, -2.033668836], [-6.26921135, -0.423246982, -2.033668836], [-6.26921135, 0.423246982, -2.880& +&162801], [-6.26921135, -0.423246982, -2.880162801], [-5.641132529, 1.57857344, -1.963152707], [-5.641132529, -1.57857344& +&, -1.963152707], [-5.641132529, 1.57857344, -2.95067893], [-5.641132529, -1.57857344, -2.95067893], [-5.641132529, 0.493& +&763111, -4.035489258], [-5.641132529, -0.493763111, -4.035489258], [-4.5563222, 1.57857344, -4.035489258], [-4.5563222, & +&-1.57857344, -4.035489258], [-4.967260494, 0.904701405, -4.351809207], [-4.967260494, 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-7.020313808], [-0.423246982, 0.42& +&3246982, -7.020313808], [0.423246982, -0.423246982, -7.020313808], [-0.423246982, -0.423246982, -7.020313808], [1.578573& +&44, 1.57857344, -5.307424658], [-1.57857344, 1.57857344, -5.307424658], [1.57857344, -1.57857344, -5.307424658], [-1.578& +&57344, -1.57857344, -5.307424658], [1.57857344, 0.493763111, -6.392234987], [-1.57857344, 0.493763111, -6.392234987], [1& +&.57857344, -0.493763111, -6.392234987], [-1.57857344, -0.493763111, -6.392234987], [0.493763111, 1.57857344, -6.39223498& +&7], [-0.493763111, 1.57857344, -6.392234987], [0.493763111, -1.57857344, -6.392234987], [-0.493763111, -1.57857344, -6.3& +&92234987], [0.904701405, 0.904701405, -6.708554936], [-0.904701405, 0.904701405, -6.708554936], [0.904701405, -0.9047014& +&05, -6.708554936], [-0.904701405, -0.904701405, -6.708554936], [0.904701405, 1.894893389, -5.718362952], [-0.904701405, & +&1.894893389, -5.718362952], [0.904701405, -1.894893389, -5.718362952], [-0.904701405, -1.894893389, -5.718362952], [1.89& +&4893389, 0.904701405, -5.718362952], [-1.894893389, 0.904701405, -5.718362952], [1.894893389, -0.904701405, -5.718362952& +&], [-1.894893389, -0.904701405, -5.718362952], [1.093739313, 0.0, -6.821477408], [-1.093739313, 0.0, -6.821477408], [2.0& +&07815862, 0.0, -5.90740086], [-2.007815862, 0.0, -5.90740086], [0.0, 1.093739313, -6.821477408], [0.0, -1.093739313, -6.& +&821477408], [0.0, 2.007815862, -5.90740086], [0.0, -2.007815862, -5.90740086] /), shape(sxyz_bromobenzene_xtb),order=(/2& +&,1/)) +real(wp), parameter, dimension(623) :: sarea_bromobenzene_xtb = (/ 0.224450193, 0.224450193, 0.224450193, 0.224450193, 0& +&.224450193, 0.574203488, 0.574203488, 0.574203488, 0.574203488, 0.481451355, 0.481451355, 0.481451355, 0.481451355, 0.48& +&1451355, 0.481451355, 0.481451355, 0.481451355, 0.481451355, 0.481451355, 0.481451355, 0.481451355, 0.481451355, 0.48145& +&1355, 0.481451355, 0.481451355, 0.481451355, 0.481451355, 0.481451355, 0.481451355, 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+real(wp), parameter, dimension(623) :: su_bromobenzene_xtb = (/ -0.003531123, -0.003531123, -0.003551176, -0.003551176, & +&-0.003786206, -0.003719083, -0.003719083, -0.003719083, -0.003719083, -0.003758561, -0.003758561, -0.003758561, -0.00375& +&8561, -0.003613358, -0.003613358, -0.003613358, -0.003613358, -0.0036103, -0.0036103, -0.0036103, -0.0036103, -0.0036176& +&01, -0.003617601, -0.003617601, -0.003617601, -0.003474848, -0.003474848, -0.003474848, -0.003474848, -0.003654662, -0.0& +&03654662, -0.003654662, -0.003654662, -0.003650404, -0.003650404, -0.003650404, -0.003650404, -0.003722893, -0.003722893& +&, -0.003722893, -0.003722893, -0.003732002, -0.003732002, -0.003732002, -0.003732002, -0.003715769, -0.003715769, -0.003& +&715769, -0.003715769, -0.003707169, -0.003707169, -0.003707169, -0.003707169, -0.003800691, -0.003800691, -0.003800691, & +&-0.003800691, -0.003687918, -0.003687918, -0.003687918, -0.003687918, -0.001865239, -0.001865239, -0.001865239, -0.00186& +&5239, 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-1.9091e-05, -1.9091e-05, -1.9091e-05, 0.000151159, 0.000151159, 0.000151159, 0.000151159, 0.00013400& +&7, 0.000134007, 0.000134007, 0.000134007, 0.001293799, 0.001293799, 0.001293799, 0.001293799, 0.001228785, 0.001228785, & +&0.001228785, 0.001228785, 0.001309943, 0.001309943, 0.001309943, 0.001309943, -9.537e-06, -9.537e-06, -9.537e-06, -9.537& +&e-06, 0.00040183, 0.00040183, 0.00040183, 0.00040183, 0.000123064, 0.000123064, 0.000123064, 0.000123064, 5.0643e-05, 5.& +&0643e-05, 5.0643e-05, 5.0643e-05, 0.001184109, 0.001184109, 0.000135463, 0.000135463, 0.001292285, 0.001292285, -0.00012& +&8094, -0.000128094, 0.000673264, 0.000673264, 0.003076968, 0.000950373, 0.003022371, 0.003022371, 0.002227491, 7.8911e-0& +&5, 0.002227491, 7.8911e-05, 6.751e-06, 6.751e-06, 0.003167937, 0.003167937, 0.002910882, 0.002910882, 0.002777284, 0.002& +&777284, 0.001167107, 0.001167107, 0.003167053, 0.003167053, 0.001596291, 0.001596291, 0.003127316, 0.003127316, 0.001515& +&944, 0.001515944, 0.003211914, 0.003211914, 0.001420095, 0.001420095, 0.00056924, 0.00056924, 0.003149835, 0.003149835, & +&0.003167864, 0.0031106, 0.001412385, 0.000755123, 0.000755123, 2.1e-06, 2.1e-06, 0.003076968, 0.000950373, 0.003022371, & +&0.003022371, 7.8911e-05, 0.002227491, 7.8911e-05, 0.002227491, 6.751e-06, 6.751e-06, 0.003167937, 0.003167937, 0.0029108& +&82, 0.002910882, 0.002777284, 0.002777284, 0.001167107, 0.001167107, 0.003167053, 0.003167053, 0.001596291, 0.001596291,& +& 0.003127316, 0.003127316, 0.001515944, 0.001515944, 0.003211914, 0.003211914, 0.001420095, 0.001420095, 0.00056924, 0.0& +&0056924, 0.003149835, 0.003149835, 0.003167864, 0.0031106, 0.001412385, 0.000755123, 0.000755123, 2.1e-06, 2.1e-06, 0.00& +&3165278, 0.00120799, 0.003109468, 0.003109468, 0.002405498, 5.6704e-05, 0.002405498, 5.6704e-05, 6.826e-06, 6.826e-06, 0& +&.002997808, 0.002997808, 0.003194513, 0.003194513, 0.001224554, 0.001224554, 0.00280436, 0.00280436, 0.003201323, 0.0032& +&01323, 0.001511439, 0.001511439, 0.003030905, 0.003030905, 0.001592809, 0.001592809, 0.001517139, 0.001517139, 0.0032191& +&1, 0.00321911, 0.00059578, 0.00059578, 0.003085783, 0.003085783, 0.003165085, 0.001497153, 0.003203059, 0.000724837, 0.0& +&00724837, 1.297e-06, 1.297e-06, 0.003165278, 0.00120799, 0.003109468, 0.003109468, 5.6704e-05, 0.002405498, 5.6704e-05, & +&0.002405498, 6.826e-06, 6.826e-06, 0.002997808, 0.002997808, 0.003194513, 0.003194513, 0.001224554, 0.001224554, 0.00280& +&436, 0.00280436, 0.003201323, 0.003201323, 0.001511439, 0.001511439, 0.003030905, 0.003030905, 0.001592809, 0.001592809,& +& 0.001517139, 0.001517139, 0.00321911, 0.00321911, 0.00059578, 0.00059578, 0.003085783, 0.003085783, 0.003165085, 0.0014& +&97153, 0.003203059, 0.000724837, 0.000724837, 1.297e-06, 1.297e-06, 0.003236835, 0.001988318, 0.001988318, 0.001988318, & +&0.001988318, 0.003215624, 0.003215624, 0.003215624, 0.003215624, 0.0, 0.0, 0.0, 0.0, 0.002794201, 0.002794201, 0.0027942& +&01, 0.002794201, 0.002735263, 0.002735263, 0.002735263, 0.002735263, 0.003180784, 0.003180784, 0.003180784, 0.003180784,& +& 0.000476977, 0.000476977, 0.000476977, 0.000476977, 0.000484913, 0.000484913, 0.000484913, 0.000484913, 0.003170852, 0.& +&003170852, 0.001117358, 0.001117358, 0.003206408, 0.003206408, 0.001082399, 0.001082399 /) +real(wp), parameter, dimension(623) :: spot_bromobenzene_xtb = (/ -0.040573715, -0.040573715, -0.048534564, -0.048534564& +&, -0.061592994, -0.056512286, -0.056512286, -0.056512286, -0.056512286, -0.061232788, -0.061232788, -0.061232788, -0.061& +&232788, -0.051769932, -0.051769932, -0.051769932, -0.051769932, -0.04412891, -0.04412891, -0.04412891, -0.04412891, -0.0& +&47051024, -0.047051024, -0.047051024, -0.047051024, -0.032713731, -0.032713731, -0.032713731, -0.032713731, -0.050418929& +&, -0.050418929, -0.050418929, -0.050418929, -0.03919954, -0.03919954, -0.03919954, -0.03919954, -0.057544573, -0.0575445& +&73, -0.057544573, -0.057544573, -0.058503271, -0.058503271, -0.058503271, -0.058503271, -0.059733131, -0.059733131, -0.0& +&59733131, -0.059733131, -0.054581507, -0.054581507, -0.054581507, -0.054581507, -0.03638103, -0.03638103, -0.03638103, -& +&0.03638103, -0.052712088, -0.052712088, -0.052712088, -0.052712088, -0.024988082, -0.024988082, -0.024988082, -0.0249880& +&82, -0.047315315, -0.047315315, -0.047315315, -0.047315315, -0.043200445, -0.043200445, -0.043200445, -0.043200445, -0.0& +&60093067, -0.060093067, -0.053743784, -0.053743784, -0.060488138, -0.060488138, -0.056127342, -0.056127342, -0.034804416& +&, -0.034804416, -0.009589726, -0.009589726, -0.045390468, -0.045390468, -0.045390468, -0.045390468, -0.017444928, -0.017& +&444928, -0.017444928, -0.017444928, -0.002993317, -0.002993317, -0.002993317, -0.002993317, -0.011557239, -0.011557239, & +&-0.011557239, -0.011557239, -0.029441547, -0.029441547, -0.029441547, -0.029441547, 0.003857544, 0.003857544, 0.00385754& +&4, 0.003857544, -0.015271647, -0.015271647, -0.015271647, -0.015271647, -0.006817338, -0.006817338, -0.006817338, -0.006& +&817338, -0.017226548, -0.017226548, -0.038580077, -0.038580077, 0.004065972, 0.004065972, 0.024926439, 0.001983146, 0.00& +&1983146, 7.5819e-05, 7.5819e-05, 0.028301154, 0.028301154, -0.054257567, -0.054257567, -0.000183659, -0.004246188, -0.00& +&0183659, -0.004246188, 0.007686056, 0.004684572, 0.007686056, 0.004684572, 0.022769455, 0.022769455, 0.025941393, 0.0259& +&41393, 0.010325035, 0.010325035, 0.017420686, 0.017420686, 0.004251502, 0.004251502, -0.018973708, -0.018973708, -0.0198& +&04796, -0.019804796, -0.00140466, -0.014514786, -0.00140466, -0.014514786, 0.015504612, 0.007993134, 0.015504612, 0.0079& +&93134, 0.014934648, 0.014934648, 0.027848283, 0.027848283, 0.008529113, 0.0003719, 0.008529113, 0.0003719, 0.019436277, & +&0.019436277, -0.017823046, 0.018916117, 0.036162665, -0.013213672, -0.013213672, 0.011909456, 0.011909456, 0.024926439, & +&0.001983146, 0.001983146, 7.5819e-05, 7.5819e-05, 0.028301154, 0.028301154, -0.054257567, -0.054257567, -0.004246188, -0& +&.000183659, -0.004246188, -0.000183659, 0.004684572, 0.007686056, 0.004684572, 0.007686056, 0.022769455, 0.022769455, 0.& +&025941393, 0.025941393, 0.010325035, 0.010325035, 0.017420686, 0.017420686, 0.004251502, 0.004251502, -0.018973708, -0.0& +&18973708, -0.019804796, -0.019804796, -0.014514786, -0.00140466, -0.014514786, -0.00140466, 0.007993134, 0.015504612, 0.& +&007993134, 0.015504612, 0.014934648, 0.014934648, 0.027848283, 0.027848283, 0.0003719, 0.008529113, 0.0003719, 0.0085291& +&13, 0.019436277, 0.019436277, -0.017823046, 0.018916117, 0.036162665, -0.013213672, -0.013213672, 0.011909456, 0.0119094& +&56, 0.034112945, 0.013149401, 0.013149401, 0.046841284, 0.018739133, 0.018739133, 0.032608856, 0.032608856, 0.039929891,& +& 0.039929891, 0.011979328, 0.009147276, 0.011979328, 0.009147276, 0.017661834, 0.015436366, 0.017661834, 0.015436366, 0.& +&029834099, 0.029834099, 0.037442979, 0.037442979, 0.020407263, 0.020407263, 0.026860867, 0.026860867, 0.041386874, 0.041& +&386874, 0.028957662, 0.029772567, 0.028957662, 0.029772567, 0.036009693, 0.036009693, 0.01255677, 0.005249577, 0.0125567& +&7, 0.005249577, 0.024153738, 0.020365528, 0.024153738, 0.020365528, 0.025252779, 0.025252779, 0.037122295, 0.037122295, & +&0.018574038, 0.011662078, 0.018574038, 0.011662078, 0.028718992, 0.028718992, 0.040130536, 0.030900516, 0.043943188, 0.0& +&36692745, 0.036692745, 0.005747304, 0.005747304, 0.022135307, 0.022135307, 0.034112945, 0.013149401, 0.013149401, 0.0468& +&41284, 0.018739133, 0.018739133, 0.032608856, 0.032608856, 0.039929891, 0.039929891, 0.009147276, 0.011979328, 0.0091472& +&76, 0.011979328, 0.015436366, 0.017661834, 0.015436366, 0.017661834, 0.029834099, 0.029834099, 0.037442979, 0.037442979,& +& 0.020407263, 0.020407263, 0.026860867, 0.026860867, 0.041386874, 0.041386874, 0.029772567, 0.028957662, 0.029772567, 0.& +&028957662, 0.036009693, 0.036009693, 0.005249577, 0.01255677, 0.005249577, 0.01255677, 0.020365528, 0.024153738, 0.02036& +&5528, 0.024153738, 0.025252779, 0.025252779, 0.037122295, 0.037122295, 0.011662078, 0.018574038, 0.011662078, 0.01857403& +&8, 0.028718992, 0.028718992, 0.040130536, 0.030900516, 0.043943188, 0.036692745, 0.036692745, 0.005747304, 0.005747304, & +&0.022135307, 0.022135307, 0.016371712, 0.016371712, 0.048276264, 0.032657267, 0.032657267, 0.032657267, 0.032657267, 0.0& +&45595285, 0.045595285, 0.045595285, 0.045595285, 0.013776443, 0.013776443, 0.013776443, 0.013776443, 0.019899241, 0.0198& +&99241, 0.019899241, 0.019899241, 0.02852836, 0.02852836, 0.02852836, 0.02852836, 0.039124181, 0.039124181, 0.039124181, & +&0.039124181, 0.031802557, 0.031802557, 0.031802557, 0.031802557, 0.038679117, 0.038679117, 0.038679117, 0.038679117, 0.0& +&11884186, 0.011884186, 0.011884186, 0.011884186, 0.025500613, 0.025500613, 0.025500613, 0.025500613, 0.039996236, 0.0399& +&96236, 0.039996236, 0.039996236, 0.019470297, 0.019470297, 0.019470297, 0.019470297, 0.042254384, 0.042254384, 0.0468240& +&56, 0.046824056, 0.039393576, 0.039393576, 0.008719967, 0.008719967, 0.025393322, 0.025393322, 0.024147037, -0.011611292& +&, 0.011687994, 0.011687994, -0.004549408, -0.017357801, -0.004549408, -0.017357801, 0.013582057, 0.013582057, 0.02140108& +&6, 0.021401086, 0.026471297, 0.026471297, 0.018575828, 0.018575828, 0.024775877, 0.024775877, 0.011153909, 0.011153909, & +&0.003883341, 0.003883341, 0.003883113, 0.003883113, 0.012572577, 0.012572577, 0.017303709, 0.017303709, 0.028726925, 0.0& +&28726925, 0.019696306, 0.019696306, 0.023211158, 0.023211158, 0.004229919, 0.016590745, 0.03057202, -0.006717642, -0.006& +&717642, 0.005071025, 0.005071025, 0.024147037, -0.011611292, 0.011687994, 0.011687994, -0.017357801, -0.004549408, -0.01& +&7357801, -0.004549408, 0.013582057, 0.013582057, 0.021401086, 0.021401086, 0.026471297, 0.026471297, 0.018575828, 0.0185& +&75828, 0.024775877, 0.024775877, 0.011153909, 0.011153909, 0.003883341, 0.003883341, 0.003883113, 0.003883113, 0.0125725& +&77, 0.012572577, 0.017303709, 0.017303709, 0.028726925, 0.028726925, 0.019696306, 0.019696306, 0.023211158, 0.023211158,& +& 0.004229919, 0.016590745, 0.03057202, -0.006717642, -0.006717642, 0.005071025, 0.005071025, 0.040553707, 0.046765557, 0& +&.042121561, 0.042121561, 0.045425454, 0.047821255, 0.045425454, 0.047821255, 0.039281749, 0.039281749, 0.040191505, 0.04& +&0191505, 0.040925789, 0.040925789, 0.039174223, 0.039174223, 0.040542321, 0.040542321, 0.042696191, 0.042696191, 0.04302& +&9362, 0.043029362, 0.043769858, 0.043769858, 0.04100434, 0.04100434, 0.039646455, 0.039646455, 0.041444427, 0.041444427,& +& 0.039111974, 0.039111974, 0.040253325, 0.040253325, 0.043957574, 0.040025811, 0.041808086, 0.04538079, 0.04538079, 0.04& +&1366175, 0.041366175, 0.040553707, 0.046765557, 0.042121561, 0.042121561, 0.047821255, 0.045425454, 0.047821255, 0.04542& +&5454, 0.039281749, 0.039281749, 0.040191505, 0.040191505, 0.040925789, 0.040925789, 0.039174223, 0.039174223, 0.04054232& +&1, 0.040542321, 0.042696191, 0.042696191, 0.043029362, 0.043029362, 0.043769858, 0.043769858, 0.04100434, 0.04100434, 0.& +&039646455, 0.039646455, 0.041444427, 0.041444427, 0.039111974, 0.039111974, 0.040253325, 0.040253325, 0.043957574, 0.040& +&025811, 0.041808086, 0.04538079, 0.04538079, 0.041366175, 0.041366175, 0.046072851, 0.046169856, 0.046169856, 0.04616985& +&6, 0.046169856, 0.046089258, 0.046089258, 0.046089258, 0.046089258, 0.045774056, 0.045774056, 0.045774056, 0.045774056, & +&0.047074635, 0.047074635, 0.047074635, 0.047074635, 0.045363733, 0.045363733, 0.045363733, 0.045363733, 0.04614371, 0.04& +&614371, 0.04614371, 0.04614371, 0.044708133, 0.044708133, 0.044708133, 0.044708133, 0.047684252, 0.047684252, 0.04768425& +&2, 0.047684252, 0.04650518, 0.04650518, 0.048335697, 0.048335697, 0.045764464, 0.045764464, 0.044383303, 0.044383303 /) diff --git a/DB/xtb/bromoethane.fh b/DB/xtb/bromoethane.fh new file mode 100644 index 0000000..972236a --- /dev/null +++ b/DB/xtb/bromoethane.fh @@ -0,0 +1,326 @@ +!>COSMO file for bromoethane from xtb +real(wp), parameter :: area_bromoethane_xtb = 166.3672544145292, volume_bromoethane_xtb = 0, energy_bromoethane_xtb = -1& +&0.9169402832 +integer, parameter, dimension(8) :: aid_bromoethane_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8 /) +real(wp), parameter, dimension(8,3) :: axyz_bromoethane_xtb = reshape(btoa*(/ [4.23128770135575, 0.5589094777441, 0.0], & +&[0.80664364514983, -1.06838435082009, 0.0], [-1.25290962985371, 0.89781156418785, 0.0], [0.81118820710418, -2.2426334710& +&3282, -1.69080956061616], [0.81118820710418, -2.24263347103282, 1.69080956061616], [-3.0773734775366, -0.08775325411372,& +& 0.0], [-1.16491784037626, 2.09234175253376, 1.68299525077168], [-1.16491784037626, 2.09234175253376, -1.68299525077168]& +& /), shape(axyz_bromoethane_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(8) :: aelement_bromoethane_xtb = (/ 'br', 'c', 'c', 'h', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(445) :: sid_bromoethane_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & +&1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & +&1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & +&2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & +&2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, & +&3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, & +&3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, & +&4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, & +&5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, & +&6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, & +&7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, & +&8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 /) +real(wp), parameter, dimension(445,3) :: sxyz_bromoethane_xtb = reshape(btoa*(/ [8.313095752, 0.558909478, 0.0], [4.2312& +&87701, 4.640717528, 0.0], [4.231287701, -3.522898573, 0.0], [4.231287701, 0.558909478, 4.08180805], [4.231287701, 0.5589& +&09478, -4.08180805], [6.587920678, 2.915542454, 2.356632977], [1.874654725, 2.915542454, 2.356632977], [6.587920678, -1.& +&797723499, 2.356632977], [6.587920678, 2.915542454, -2.356632977], [1.874654725, 2.915542454, -2.356632977], [6.58792067& +&8, -1.797723499, -2.356632977], [4.986894192, 1.314515968, 3.939451056], [3.475681211, 1.314515968, 3.939451056], [4.986& +&894192, -0.196697013, 3.939451056], [3.475681211, -0.196697013, 3.939451056], [4.986894192, 1.314515968, -3.939451056], & +&[3.475681211, 1.314515968, -3.939451056], [4.986894192, -0.196697013, -3.939451056], [3.475681211, -0.196697013, -3.9394& +&51056], [4.986894192, 4.498360534, 0.755606491], [3.475681211, 4.498360534, 0.755606491], [4.986894192, -3.380541578, 0.& +&755606491], [3.475681211, -3.380541578, 0.755606491], [4.986894192, 4.498360534, -0.755606491], [3.475681211, 4.49836053& +&4, -0.755606491], [4.986894192, -3.380541578, -0.755606491], [3.475681211, -3.380541578, -0.755606491], [8.170738757, 1.& +&314515968, 0.755606491], [8.170738757, -0.196697013, 0.755606491], [8.170738757, 1.314515968, -0.755606491], [8.17073875& +&7, -0.196697013, -0.755606491], [7.049453895, 3.377075671, 0.881496212], [1.413121508, 3.377075671, 0.881496212], [7.049& +&453895, -2.259256716, 0.881496212], [7.049453895, 3.377075671, -0.881496212], [1.413121508, 3.377075671, -0.881496212], & +&[7.049453895, -2.259256716, -0.881496212], [7.049453895, 1.44040569, 2.818166194], [1.413121508, 1.44040569, 2.818166194& +&], [7.049453895, -0.322586735, 2.818166194], [7.049453895, 1.44040569, -2.818166194], [1.413121508, 1.44040569, -2.81816& +&6194], [7.049453895, -0.322586735, -2.818166194], [5.112783914, 3.377075671, 2.818166194], [3.349791489, 3.377075671, 2.& +&818166194], [5.112783914, -2.259256716, 2.818166194], [3.349791489, -2.259256716, 2.818166194], [5.112783914, 3.37707567& +&1, -2.818166194], [3.349791489, 3.377075671, -2.818166194], [5.112783914, -2.259256716, -2.818166194], [3.349791489, -2.& +&259256716, -2.818166194], [5.846416178, 2.174037954, 3.382879981], [2.616159225, 2.174037954, 3.382879981], [5.846416178& +&, -1.056218999, 3.382879981], [2.616159225, -1.056218999, 3.382879981], [5.846416178, 2.174037954, -3.382879981], [2.616& +&159225, 2.174037954, -3.382879981], [5.846416178, -1.056218999, -3.382879981], [2.616159225, -1.056218999, -3.382879981]& +&, [5.846416178, 3.941789459, 1.615128477], [2.616159225, 3.941789459, 1.615128477], [5.846416178, -2.823970504, 1.615128& +&477], [5.846416178, 3.941789459, -1.615128477], [2.616159225, 3.941789459, -1.615128477], [5.846416178, -2.823970504, -1& +&.615128477], [7.614167683, 2.174037954, 1.615128477], [7.614167683, -1.056218999, 1.615128477], [7.614167683, 2.17403795& +&4, -1.615128477], [7.614167683, -1.056218999, -1.615128477], [6.183898254, 4.143385589, 0.0], [2.278677148, 4.143385589,& +& 0.0], [6.183898254, -3.025566633, 0.0], [7.815763812, 2.511520031, 0.0], [7.815763812, -1.393701075, 0.0], [6.183898254& +&, 0.558909478, 3.584476111], [2.278677148, 0.558909478, 3.584476111], [6.183898254, 0.558909478, -3.584476111], [2.27867& +&7148, 0.558909478, -3.584476111], [7.815763812, 0.558909478, 1.952610553], [7.815763812, 0.558909478, -1.952610553], [4.& +&231287701, 2.511520031, 3.584476111], [4.231287701, -1.393701075, 3.584476111], [4.231287701, 2.511520031, -3.584476111]& +&, [4.231287701, -1.393701075, -3.584476111], [4.231287701, 4.143385589, 1.952610553], [4.231287701, -3.025566633, 1.9526& +&10553], [4.231287701, 4.143385589, -1.952610553], [4.231287701, -3.025566633, -1.952610553], [0.806643645, -5.2996314, 0& +&.0], [0.806643645, -1.068384351, 4.231247049], [0.806643645, -1.068384351, -4.231247049], [3.249555268, -3.511295974, 2.& +&442911623], [-1.636267978, -3.511295974, 2.442911623], [3.249555268, -3.511295974, -2.442911623], [-1.636267978, -3.5112& +&95974, -2.442911623], [1.589913631, -0.285114365, 4.083678226], [0.023373659, -0.285114365, 4.083678226], [1.589913631, & +&-1.851654337, 4.083678226], [0.023373659, -1.851654337, 4.083678226], [1.589913631, -0.285114365, -4.083678226], [0.0233& +&73659, -0.285114365, -4.083678226], [1.589913631, -1.851654337, -4.083678226], [0.023373659, -1.851654337, -4.083678226]& +&, [1.589913631, -5.152062577, 0.783269986], [0.023373659, -5.152062577, 0.783269986], [1.589913631, -5.152062577, -0.783& +&269986], [0.023373659, -5.152062577, -0.783269986], [3.727985669, -3.989726375, 0.913768654], [-2.114698379, -3.98972637& +&5, 0.913768654], [3.727985669, -3.989726375, -0.913768654], [-2.114698379, -3.989726375, -0.913768654], [3.727985669, -1& +&.982153005, 2.921342024], [-2.114698379, -1.982153005, 2.921342024], [3.727985669, -1.982153005, -2.921342024], [-2.1146& +&98379, -1.982153005, -2.921342024], [1.720412299, 1.852957673, 2.921342024], [1.720412299, -3.989726375, 2.921342024], [& +&-0.107125009, -3.989726375, 2.921342024], [1.720412299, 1.852957673, -2.921342024], [1.720412299, -3.989726375, -2.92134& +&2024], [-0.107125009, -3.989726375, -2.921342024], [2.480903561, 0.605875565, 3.506730538], [-0.86761627, 0.605875565, 3& +&.506730538], [2.480903561, -2.742644266, 3.506730538], [-0.86761627, -2.742644266, 3.506730538], [2.480903561, 0.6058755& +&65, -3.506730538], [-0.86761627, 0.605875565, -3.506730538], [2.480903561, -2.742644266, -3.506730538], [-0.86761627, -2& +&.742644266, -3.506730538], [2.480903561, -4.575114889, 1.674259915], [-0.86761627, -4.575114889, 1.674259915], [2.480903& +&561, -4.575114889, -1.674259915], [-0.86761627, -4.575114889, -1.674259915], [4.313374183, -2.742644266, 1.674259915], [& +&-2.700086893, -2.742644266, 1.674259915], [4.313374183, -2.742644266, -1.674259915], [-2.700086893, -2.742644266, -1.674& +&259915], [2.830741187, -4.78409165, 0.0], [-1.217453897, -4.78409165, 0.0], [4.522350945, -3.092481893, 0.0], [-2.909063& +&654, -3.092481893, 0.0], [2.830741187, -1.068384351, 3.715707299], [-1.217453897, -1.068384351, 3.715707299], [2.8307411& +&87, -1.068384351, -3.715707299], [-1.217453897, -1.068384351, -3.715707299], [0.806643645, 0.955713191, 3.715707299], [0& +&.806643645, -3.092481893, 3.715707299], [0.806643645, 0.955713191, -3.715707299], [0.806643645, -3.092481893, -3.7157072& +&99], [0.806643645, -4.78409165, 2.024097542], [0.806643645, -4.78409165, -2.024097542], [-5.484156679, 0.897811564, 0.0]& +&, [-1.25290963, 5.129058614, 0.0], [-1.25290963, 0.897811564, 4.231247049], [-1.25290963, 0.897811564, -4.231247049], [1& +&.190001993, 3.340723187, 2.442911623], [-3.695821253, 3.340723187, 2.442911623], [-3.695821253, -1.545100059, 2.44291162& +&3], [1.190001993, 3.340723187, -2.442911623], [-3.695821253, 3.340723187, -2.442911623], [-3.695821253, -1.545100059, -2& +&.442911623], [-0.469639644, 1.68108155, 4.083678226], [-2.036179616, 1.68108155, 4.083678226], [-0.469639644, 0.11454157& +&8, 4.083678226], [-2.036179616, 0.114541578, 4.083678226], [-0.469639644, 1.68108155, -4.083678226], [-2.036179616, 1.68& +&108155, -4.083678226], [-0.469639644, 0.114541578, -4.083678226], [-2.036179616, 0.114541578, -4.083678226], [-0.4696396& +&44, 4.98148979, 0.783269986], [-2.036179616, 4.98148979, 0.783269986], [-2.036179616, -3.185866662, 0.783269986], [-0.46& +&9639644, 4.98148979, -0.783269986], [-2.036179616, 4.98148979, -0.783269986], [-2.036179616, -3.185866662, -0.783269986]& +&, [-5.336587856, 1.68108155, 0.783269986], [-5.336587856, 0.114541578, 0.783269986], [-5.336587856, 1.68108155, -0.78326& +&9986], [-5.336587856, 0.114541578, -0.783269986], [1.668432394, 3.819153588, 0.913768654], [-4.174251654, 3.819153588, 0& +&.913768654], [-4.174251654, -2.02353046, 0.913768654], [1.668432394, 3.819153588, -0.913768654], [-4.174251654, 3.819153& +&588, -0.913768654], [-4.174251654, -2.02353046, -0.913768654], [1.668432394, 1.811580218, 2.921342024], [-4.174251654, 1& +&.811580218, 2.921342024], [-4.174251654, -0.01595709, 2.921342024], [1.668432394, 1.811580218, -2.921342024], [-4.174251& +&654, 1.811580218, -2.921342024], [-4.174251654, -0.01595709, -2.921342024], [-0.339140976, 3.819153588, 2.921342024], [-& +&2.166678284, 3.819153588, 2.921342024], [-2.166678284, -2.02353046, 2.921342024], [-0.339140976, 3.819153588, -2.9213420& +&24], [-2.166678284, 3.819153588, -2.921342024], [-2.166678284, -2.02353046, -2.921342024], [0.421350286, 2.57207148, 3.5& +&06730538], [-2.927169545, 2.57207148, 3.506730538], [0.421350286, -0.776448351, 3.506730538], [-2.927169545, -0.77644835& +&1, 3.506730538], [0.421350286, 2.57207148, -3.506730538], [-2.927169545, 2.57207148, -3.506730538], [0.421350286, -0.776& +&448351, -3.506730538], [-2.927169545, -0.776448351, -3.506730538], [0.421350286, 4.404542102, 1.674259915], [-2.92716954& +&5, 4.404542102, 1.674259915], [-2.927169545, -2.608918974, 1.674259915], [0.421350286, 4.404542102, -1.674259915], [-2.9& +&27169545, 4.404542102, -1.674259915], [-2.927169545, -2.608918974, -1.674259915], [2.253820908, 2.57207148, 1.674259915]& +&, [-4.759640168, 2.57207148, 1.674259915], [-4.759640168, -0.776448351, 1.674259915], [2.253820908, 2.57207148, -1.67425& +&9915], [-4.759640168, 2.57207148, -1.674259915], [-4.759640168, -0.776448351, -1.674259915], [0.771187912, 4.613518864, & +&0.0], [-3.277007172, 4.613518864, 0.0], [-3.277007172, -2.817895735, 0.0], [-4.968616929, 2.921909106, 0.0], [-4.9686169& +&29, -1.126285978, 0.0], [0.771187912, 0.897811564, 3.715707299], [-3.277007172, 0.897811564, 3.715707299], [0.771187912,& +& 0.897811564, -3.715707299], [-3.277007172, 0.897811564, -3.715707299], [-4.968616929, 0.897811564, 2.024097542], [-4.96& +&8616929, 0.897811564, -2.024097542], [-1.25290963, 2.921909106, 3.715707299], [-1.25290963, -1.126285978, 3.715707299], & +&[-1.25290963, 2.921909106, -3.715707299], [-1.25290963, -1.126285978, -3.715707299], [-1.25290963, 4.613518864, 2.024097& +&542], [-1.25290963, 4.613518864, -2.024097542], [0.811188207, -4.529025874, -1.690809561], [0.811188207, -2.242633471, -& +&3.977201963], [2.131237476, -3.56268274, -3.01085883], [-0.508861062, -3.56268274, -3.01085883], [1.234435189, -1.819386& +&489, -3.897461822], [0.387941225, -1.819386489, -3.897461822], [1.234435189, -2.665880453, -3.897461822], [0.387941225, & +&-2.665880453, -3.897461822], [1.234435189, -4.449285733, -1.267562578], [0.387941225, -4.449285733, -1.267562578], [1.23& +&4435189, -4.449285733, -2.114056543], [0.387941225, -4.449285733, -2.114056543], [3.017840469, -2.665880453, -2.11405654& +&3], [2.389761647, -3.821206911, -1.197046449], [-0.767385233, -3.821206911, -1.197046449], [2.389761647, -3.821206911, -& +&2.184572672], [-0.767385233, -3.821206911, -2.184572672], [2.389761647, -1.74887036, -3.269383], [-0.767385233, -1.74887& +&036, -3.269383], [2.389761647, -2.736396582, -3.269383], [-0.767385233, -2.736396582, -3.269383], [1.304951319, -3.82120& +&6911, -3.269383], [0.317425096, -3.821206911, -3.269383], [1.715889612, -1.337932066, -3.585702949], [-0.093513198, -1.3& +&37932066, -3.585702949], [1.715889612, -3.147334876, -3.585702949], [-0.093513198, -3.147334876, -3.585702949], [1.71588& +&9612, -4.13752686, -2.595510966], [-0.093513198, -4.13752686, -2.595510966], [2.706081596, -3.147334876, -2.595510966], & +&[-1.083705182, -3.147334876, -2.595510966], [1.90492752, -4.250449333, -1.690809561], [-0.282551106, -4.250449333, -1.69& +&0809561], [2.819004069, -3.336372784, -1.690809561], [-1.196627655, -3.336372784, -1.690809561], [1.90492752, -2.2426334& +&71, -3.698625422], [-0.282551106, -2.242633471, -3.698625422], [2.819004069, -2.242633471, -2.784548874], [-1.196627655,& +& -2.242633471, -2.784548874], [0.811188207, -1.148894158, -3.698625422], [0.811188207, -3.336372784, -3.698625422], [0.8& +&11188207, -4.250449333, -2.784548874], [0.811188207, -4.529025874, 1.690809561], [0.811188207, -2.242633471, 3.977201963& +&], [2.131237476, -3.56268274, 3.01085883], [-0.508861062, -3.56268274, 3.01085883], [1.234435189, -1.819386489, 3.897461& +&822], [0.387941225, -1.819386489, 3.897461822], [1.234435189, -2.665880453, 3.897461822], [0.387941225, -2.665880453, 3.& +&897461822], [1.234435189, -4.449285733, 2.114056543], [0.387941225, -4.449285733, 2.114056543], [1.234435189, -4.4492857& +&33, 1.267562578], [0.387941225, -4.449285733, 1.267562578], [3.017840469, -2.665880453, 2.114056543], [2.389761647, -3.8& +&21206911, 2.184572672], [-0.767385233, -3.821206911, 2.184572672], [2.389761647, -3.821206911, 1.197046449], [-0.7673852& +&33, -3.821206911, 1.197046449], [2.389761647, -1.74887036, 3.269383], [-0.767385233, -1.74887036, 3.269383], [2.38976164& +&7, -2.736396582, 3.269383], [-0.767385233, -2.736396582, 3.269383], [1.304951319, -3.821206911, 3.269383], [0.317425096,& +& -3.821206911, 3.269383], [1.715889612, -1.337932066, 3.585702949], [-0.093513198, -1.337932066, 3.585702949], [1.715889& +&612, -3.147334876, 3.585702949], [-0.093513198, -3.147334876, 3.585702949], [1.715889612, -4.13752686, 2.595510966], [-0& +&.093513198, -4.13752686, 2.595510966], [2.706081596, -3.147334876, 2.595510966], [-1.083705182, -3.147334876, 2.59551096& +&6], [1.90492752, -4.250449333, 1.690809561], [-0.282551106, -4.250449333, 1.690809561], [2.819004069, -3.336372784, 1.69& +&0809561], [-1.196627655, -3.336372784, 1.690809561], [1.90492752, -2.242633471, 3.698625422], [-0.282551106, -2.24263347& +&1, 3.698625422], [2.819004069, -2.242633471, 2.784548874], [-1.196627655, -2.242633471, 2.784548874], [0.811188207, -1.1& +&48894158, 3.698625422], [0.811188207, -3.336372784, 3.698625422], [0.811188207, -4.250449333, 2.784548874], [-5.36376588& +&, -0.087753254, 0.0], [-3.077373478, -2.374145657, 0.0], [-4.397422747, 1.232296015, 1.320049269], [-4.397422747, -1.407& +&802523, 1.320049269], [-4.397422747, 1.232296015, -1.320049269], [-4.397422747, -1.407802523, -1.320049269], [-3.5006204& +&6, -0.511000236, 2.206652262], [-3.50062046, -0.511000236, -2.206652262], [-3.50062046, -2.294405516, 0.423246982], [-3.& +&50062046, -2.294405516, -0.423246982], [-5.284025739, 0.335493728, 0.423246982], [-5.284025739, -0.511000236, 0.42324698& +&2], [-5.284025739, 0.335493728, -0.423246982], [-5.284025739, -0.511000236, -0.423246982], [-4.655946917, 1.490820186, 0& +&.493763111], [-4.655946917, -1.666326694, 0.493763111], [-4.655946917, 1.490820186, -0.493763111], [-4.655946917, -1.666& +&326694, -0.493763111], [-4.655946917, 0.406009857, 1.57857344], [-4.655946917, -0.581516366, 1.57857344], [-4.655946917,& +& 0.406009857, -1.57857344], [-4.655946917, -0.581516366, -1.57857344], [-3.571136589, -1.666326694, 1.57857344], [-3.571& +&136589, -1.666326694, -1.57857344], [-3.982074883, -0.992454659, 1.894893389], [-3.982074883, -0.992454659, -1.894893389& +&], [-3.982074883, -1.982646643, 0.904701405], [-3.982074883, -1.982646643, -0.904701405], [-4.972266866, 0.816948151, 0.& +&904701405], [-4.972266866, -0.992454659, 0.904701405], [-4.972266866, 0.816948151, -0.904701405], [-4.972266866, -0.9924& +&54659, -0.904701405], [-4.171112791, -2.095569116, 0.0], [-5.085189339, 1.005986059, 0.0], [-5.085189339, -1.181492567, & +&0.0], [-4.171112791, -0.087753254, 2.007815862], [-4.171112791, -0.087753254, -2.007815862], [-5.085189339, -0.087753254& +&, 1.093739313], [-5.085189339, -0.087753254, -1.093739313], [-3.077373478, -1.181492567, 2.007815862], [-3.077373478, -1& +&.181492567, -2.007815862], [-3.077373478, -2.095569116, 1.093739313], [-3.077373478, -2.095569116, -1.093739313], [-1.16& +&491784, 4.378734155, 1.682995251], [-1.16491784, 2.092341753, 3.969387654], [0.155131429, 3.412391022, 3.00304452], [-2.& +&48496711, 3.412391022, 3.00304452], [-0.741670858, 2.515588735, 3.889647512], [-1.588164823, 2.515588735, 3.889647512], & +&[-0.741670858, 1.66909477, 3.889647512], [-1.588164823, 1.66909477, 3.889647512], [-0.741670858, 4.298994014, 2.10624223& +&3], [-1.588164823, 4.298994014, 2.106242233], [-0.741670858, 4.298994014, 1.259748268], [-1.588164823, 4.298994014, 1.25& +&9748268], [1.041734421, 2.515588735, 2.106242233], [-3.371570102, 2.515588735, 2.106242233], [0.413655599, 3.670915192, & +&2.176758362], [-2.74349128, 3.670915192, 2.176758362], [0.413655599, 3.670915192, 1.189232139], [0.413655599, 2.58610486& +&4, 3.261568691], [-2.74349128, 2.586104864, 3.261568691], [0.413655599, 1.598578641, 3.261568691], [-2.74349128, 1.59857& +&8641, 3.261568691], [-0.671154729, 3.670915192, 3.261568691], [-1.658680952, 3.670915192, 3.261568691], [-0.260216435, 2& +&.997043158, 3.57788864], [-2.069619245, 2.997043158, 3.57788864], [-0.260216435, 1.187640347, 3.57788864], [-2.069619245& +&, 1.187640347, 3.57788864], [-0.260216435, 3.987235141, 2.587696656], [-2.069619245, 3.987235141, 2.587696656], [0.72997& +&5548, 2.997043158, 2.587696656], [-3.059811229, 2.997043158, 2.587696656], [-0.071178527, 4.100157614, 1.682995251], [-2& +&.258657154, 4.100157614, 1.682995251], [0.842898021, 3.186081066, 1.682995251], [-3.172733702, 3.186081066, 1.682995251]& +&, [-0.071178527, 2.092341753, 3.690811112], [-2.258657154, 2.092341753, 3.690811112], [0.842898021, 2.092341753, 2.77673& +&4564], [-3.172733702, 2.092341753, 2.776734564], [-1.16491784, 3.186081066, 3.690811112], [-1.16491784, 0.998602439, 3.6& +&90811112], [-1.16491784, 4.100157614, 2.776734564], [-1.16491784, 4.378734155, -1.682995251], [-1.16491784, 2.092341753,& +& -3.969387654], [0.155131429, 3.412391022, -3.00304452], [-2.48496711, 3.412391022, -3.00304452], [-0.741670858, 2.51558& +&8735, -3.889647512], [-1.588164823, 2.515588735, -3.889647512], [-0.741670858, 1.66909477, -3.889647512], [-1.588164823,& +& 1.66909477, -3.889647512], [-0.741670858, 4.298994014, -1.259748268], [-1.588164823, 4.298994014, -1.259748268], [-0.74& +&1670858, 4.298994014, -2.106242233], [-1.588164823, 4.298994014, -2.106242233], [1.041734421, 2.515588735, -2.106242233]& +&, [-3.371570102, 2.515588735, -2.106242233], [0.413655599, 3.670915192, -1.189232139], [0.413655599, 3.670915192, -2.176& +&758362], [-2.74349128, 3.670915192, -2.176758362], [0.413655599, 2.586104864, -3.261568691], [-2.74349128, 2.586104864, & +&-3.261568691], [0.413655599, 1.598578641, -3.261568691], [-2.74349128, 1.598578641, -3.261568691], [-0.671154729, 3.6709& +&15192, -3.261568691], [-1.658680952, 3.670915192, -3.261568691], [-0.260216435, 2.997043158, -3.57788864], [-2.069619245& +&, 2.997043158, -3.57788864], [-0.260216435, 1.187640347, -3.57788864], [-2.069619245, 1.187640347, -3.57788864], [-0.260& +&216435, 3.987235141, -2.587696656], [-2.069619245, 3.987235141, -2.587696656], [0.729975548, 2.997043158, -2.587696656],& +& [-3.059811229, 2.997043158, -2.587696656], [-0.071178527, 4.100157614, -1.682995251], [-2.258657154, 4.100157614, -1.68& +&2995251], [0.842898021, 3.186081066, -1.682995251], [-3.172733702, 3.186081066, -1.682995251], [-0.071178527, 2.09234175& +&3, -3.690811112], [-2.258657154, 2.092341753, -3.690811112], [0.842898021, 2.092341753, -2.776734564], [-3.172733702, 2.& +&092341753, -2.776734564], [-1.16491784, 3.186081066, -3.690811112], [-1.16491784, 0.998602439, -3.690811112], [-1.164917& +&84, 4.100157614, -2.776734564] /), shape(sxyz_bromoethane_xtb),order=(/2,1/)) +real(wp), parameter, dimension(445) :: sarea_bromoethane_xtb = (/ 0.224450193, 0.224450193, 0.224450193, 0.224450193, 0.& +&224450193, 0.574203488, 0.574203488, 0.574203488, 0.574203488, 0.574203488, 0.574203488, 0.481451355, 0.481451355, 0.481& +&451355, 0.481451355, 0.481451355, 0.481451355, 0.481451355, 0.481451355, 0.481451355, 0.481451355, 0.481451355, 0.481451& +&355, 0.481451355, 0.481451355, 0.481451355, 0.481451355, 0.481451355, 0.481451355, 0.481451355, 0.481451355, 0.582943844& +&, 0.582943844, 0.582943844, 0.582943844, 0.582943844, 0.582943844, 0.582943844, 0.582943844, 0.582943844, 0.582943844, 0& +&.582943844, 0.582943844, 0.582943844, 0.582943844, 0.582943844, 0.582943844, 0.582943844, 0.582943844, 0.582943844, 0.58& +&2943844, 0.56257921, 0.56257921, 0.56257921, 0.56257921, 0.56257921, 0.56257921, 0.56257921, 0.56257921, 0.56257921, 0.5& +&6257921, 0.56257921, 0.56257921, 0.56257921, 0.56257921, 0.56257921, 0.56257921, 0.56257921, 0.56257921, 0.568414328, 0.& +&568414328, 0.568414328, 0.568414328, 0.568414328, 0.568414328, 0.568414328, 0.568414328, 0.568414328, 0.568414328, 0.568& +&414328, 0.568414328, 0.568414328, 0.568414328, 0.568414328, 0.568414328, 0.568414328, 0.568414328, 0.568414328, 0.241185& +&721, 0.241185721, 0.241185721, 0.617017436, 0.617017436, 0.617017436, 0.617017436, 0.517349488, 0.517349488, 0.517349488& +&, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0& +&.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.62& +&6409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.60452& +&6425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.60452642& +&5, 0.604526425, 0.604526425, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, & +&0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.241185721, 0.241185721, 0.2& +&41185721, 0.241185721, 0.617017436, 0.617017436, 0.617017436, 0.617017436, 0.617017436, 0.617017436, 0.517349488, 0.5173& +&49488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.5173494& +&88, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.626409493, 0.626409493,& +& 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.& +&626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.604526425, 0.604526425, 0.604& +&526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526& +&425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.610796623& +&, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0& +&.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.070423299, 0.070423299, 0.18& +&0161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.15105& +&9761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.18290395& +&7, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, & +&0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.1& +&78345189, 0.178345189, 0.178345189, 0.070423299, 0.070423299, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.1510& +&59761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.1829039& +&57, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367,& +& 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.& +&178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.070& +&423299, 0.180161591, 0.180161591, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059& +&761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957& +&, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0& +&.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.17& +&8345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.070423299, 0.180161591, 0.180161591, 0.15105& +&9761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.15105976& +&1, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, & +&0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.1& +&78345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.1783& +&45189, 0.070423299, 0.070423299, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.1510597& +&61, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957,& +& 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.& +&176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178& +&345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189 /) +real(wp), parameter, dimension(445) :: su_bromoethane_xtb = (/ -0.004458303, -0.004502895, -0.004000079, -0.004300267, -& +&0.004300267, -0.0045001, -0.004457579, -0.004341521, -0.0045001, -0.004457579, -0.004341521, -0.004364981, -0.004321289,& +& -0.00432331, -0.004139019, -0.004364981, -0.004321289, -0.00432331, -0.004139019, -0.004466628, -0.00451001, -0.0041454& +&8, -0.000460719, -0.004466628, -0.00451001, -0.00414548, -0.000460719, -0.004457756, -0.004446662, -0.004457756, -0.0044& +&46662, -0.004463337, -0.00162716, -0.004337905, -0.004463337, -0.00162716, -0.004337905, -0.004416451, -0.001118953, -0.& +&004415387, -0.004416451, -0.001118953, -0.004415387, -0.004426332, -0.004401678, -0.004119788, -0.00321384, -0.004426332& +&, -0.004401678, -0.004119788, -0.00321384, -0.004409451, -0.004396827, -0.004351795, -0.002206003, -0.004409451, -0.0043& +&96827, -0.004351795, -0.002206003, -0.004477141, -0.004479663, -0.004210063, -0.004477141, -0.004479663, -0.004210063, -& +&0.004475569, -0.004417093, -0.004475569, -0.004417093, -0.004429398, -0.004538632, -0.004280331, -0.004459269, -0.004413& +&257, -0.004394238, -0.004166732, -0.004394238, -0.004166732, -0.004420909, -0.004420909, -0.004374181, -0.00408426, -0.0& +&04374181, -0.00408426, -0.004428839, -0.003936272, -0.004428839, -0.003936272, 0.003361633, 0.002087838, 0.002087838, 0.& +&001744215, 0.003056635, 0.001744215, 0.003056635, 0.001301635, 0.002200658, 0.001572113, 0.002097464, 0.001301635, 0.002& +&200658, 0.001572113, 0.002097464, 0.003102842, 0.003206858, 0.003102842, 0.003206858, 0.000910135, 0.002844292, 0.000910& +&135, 0.002844292, 0.001138095, 0.002621749, 0.001138095, 0.002621749, 0.000201456, 0.001766666, 0.002015704, 0.000201456& +&, 0.001766666, 0.002015704, 0.000371749, 8.8362e-05, 0.001416018, 0.002164235, 0.000371749, 8.8362e-05, 0.001416018, 0.0& +&02164235, 0.002341537, 0.003040818, 0.002341537, 0.003040818, 0.000603824, 0.002804502, 0.000603824, 0.002804502, 0.0018& +&77241, 0.002850276, 0.000161634, 0.002347283, 0.000973404, 0.002450965, 0.000973404, 0.002450965, 0.000737071, 0.0011775& +&92, 0.000737071, 0.001177592, 0.002707468, 0.002707468, 0.001315954, 0.001439808, 0.001472311, 0.001472311, 0.000194989,& +& 0.001447386, 0.001815688, 0.000194989, 0.001447386, 0.001815688, 0.000689065, 0.001133383, 0.001260758, 0.001481587, 0.& +&000689065, 0.001133383, 0.001260758, 0.001481587, 0.001156455, 0.001418264, 0.000140023, 0.001156455, 0.001418264, 0.000& +&140023, 0.001606254, 0.000903666, 0.001606254, 0.000903666, -0.000636919, 0.001043758, 0.000836608, -0.000636919, 0.0010& +&43758, 0.000836608, -0.000455036, 0.001667548, 0.001719957, -0.000455036, 0.001667548, 0.001719957, 5.4913e-05, 0.000461& +&764, 0.000828581, 5.4913e-05, 0.000461764, 0.000828581, -5.597e-05, 0.001039274, 1.2171e-05, 0.001394991, -5.597e-05, 0.& +&001039274, 1.2171e-05, 0.001394991, 0.000673763, 0.001253989, 0.001435124, 0.000673763, 0.001253989, 0.001435124, -5.1e-& +&08, 0.001599135, 0.001193202, -5.1e-08, 0.001599135, 0.001193202, 0.000171668, 0.00110867, 0.001014267, 0.001169969, 4.6& +&436e-05, 0.00023257, 0.00153296, 0.00023257, 0.00153296, 0.001655956, 0.001655956, -0.000101217, 0.000645863, -0.0001012& +&17, 0.000645863, 0.000858518, 0.000858518, 0.002501442, 0.004144367, 0.004167779, 0.004122979, 0.003499305, 0.003561372,& +& 0.004154797, 0.004281107, 0.000662536, 0.000662261, 0.003732131, 0.00377336, 1.019e-05, 4.2e-08, 6e-09, 0.002385531, 0.& +&002486529, 0.000988682, 0.001060436, 0.003521385, 0.00354673, 0.004093596, 0.004245909, 0.001135553, 0.001175278, 0.0041& +&63605, 0.004286032, 0.004143591, 0.004180072, 0.002049727, 0.002281075, 0.001742758, 0.001724791, 2.7983e-05, 3.2942e-05& +&, 0.003631439, 0.003772468, 0.000565257, 0.000603484, 0.001106401, 0.004232767, 0.00413929, 0.002501442, 0.004144367, 0.& +&004167779, 0.004122979, 0.003499305, 0.003561372, 0.004154797, 0.004281107, 0.003732131, 0.00377336, 0.000662536, 0.0006& +&62261, 1.019e-05, 0.002385531, 0.002486529, 4.2e-08, 6e-09, 0.000988682, 0.001060436, 0.003521385, 0.00354673, 0.0040935& +&96, 0.004245909, 0.001135553, 0.001175278, 0.004163605, 0.004286032, 0.004143591, 0.004180072, 0.002049727, 0.002281075,& +& 0.001742758, 0.001724791, 2.7983e-05, 3.2942e-05, 0.003631439, 0.003772468, 0.000565257, 0.000603484, 0.001106401, 0.00& +&4232767, 0.00413929, 0.003832502, 0.001479358, 4.468e-06, 0.003872868, 4.468e-06, 0.003872868, 1.6258e-05, 1.6258e-05, 0& +&.003392032, 0.003392032, 0.003717049, 0.003945986, 0.003717049, 0.003945986, 6.2907e-05, 0.003873363, 6.2907e-05, 0.0038& +&73363, 0.001756613, 0.003629061, 0.001756613, 0.003629061, 0.00211238, 0.00211238, 0.002115973, 0.002115973, 0.004055064& +&, 0.004055064, 0.002154402, 0.003940855, 0.002154402, 0.003940855, 0.004168569, 0.002225325, 0.003921209, 0.000891475, 0& +&.000891475, 0.003905028, 0.003905028, 2.273e-06, 2.273e-06, 0.000979015, 0.000979015, 0.002175765, 0.003322933, 0.003351& +&081, 0.00327019, 0.003354053, 0.003382971, 0.00300771, 0.002913166, 0.00312612, 0.003090701, 0.000681288, 0.000593028, 6& +&.1738e-05, 1.1e-07, 0.002452292, 0.001889215, 1.2933e-05, 0.003276355, 0.002815297, 0.001174248, 0.000664083, 0.00334779& +&8, 0.003403523, 0.00338357, 0.003429897, 0.001122232, 0.000838701, 0.003340287, 0.003290721, 0.002236399, 0.001604225, 0& +&.001720826, 0.001341055, 0.000127126, 4.456e-06, 0.003303404, 0.003065107, 0.000790602, 0.000297354, 0.003445122, 0.0009& +&28905, 0.003382889, 0.002175765, 0.003322933, 0.003351081, 0.00327019, 0.003354053, 0.003382971, 0.00300771, 0.002913166& +&, 0.000681288, 0.000593028, 0.00312612, 0.003090701, 6.1738e-05, 1.1e-07, 1.2933e-05, 0.002452292, 0.001889215, 0.003276& +&355, 0.002815297, 0.001174248, 0.000664083, 0.003347798, 0.003403523, 0.00338357, 0.003429897, 0.001122232, 0.000838701,& +& 0.003340287, 0.003290721, 0.002236399, 0.001604225, 0.001720826, 0.001341055, 0.000127126, 4.456e-06, 0.003303404, 0.00& +&3065107, 0.000790602, 0.000297354, 0.003445122, 0.000928905, 0.003382889 /) +real(wp), parameter, dimension(445) :: spot_bromoethane_xtb = (/ -0.066777369, -0.056717076, -0.021416781, -0.045426207,& +& -0.045426207, -0.064300404, -0.029742212, -0.0543319, -0.064300404, -0.029742212, -0.0543319, -0.053364793, -0.04190452& +&8, -0.048495019, -0.033646814, -0.053364793, -0.041904528, -0.048495019, -0.033646814, -0.060258329, -0.051769281, -0.03& +&4082679, -0.004319173, -0.060258329, -0.051769281, -0.034082679, -0.004319173, -0.067392937, -0.065126106, -0.067392937,& +& -0.065126106, -0.066602903, -0.025926768, -0.055901329, -0.066602903, -0.025926768, -0.055901329, -0.063647767, -0.0133& +&06219, -0.060314135, -0.063647767, -0.013306219, -0.060314135, -0.058796045, -0.047807017, -0.040749411, -0.010379176, -& +&0.058796045, -0.047807017, -0.040749411, -0.010379176, -0.059927515, -0.036615584, -0.051710812, -0.008315626, -0.059927& +&515, -0.036615584, -0.051710812, -0.008315626, -0.063039241, -0.043117903, -0.0456413, -0.063039241, -0.043117903, -0.04& +&56413, -0.066796266, -0.061377358, -0.066796266, -0.061377358, -0.064648896, -0.040723901, -0.047857872, -0.067900903, -& +&0.061613054, -0.058088096, -0.022169433, -0.058088096, -0.022169433, -0.06505327, -0.06505327, -0.05183736, -0.03518564,& +& -0.05183736, -0.03518564, -0.055665829, -0.023892056, -0.055665829, -0.023892056, 0.040956325, 0.025266431, 0.025266431& +&, 0.007073464, 0.052823327, 0.007073464, 0.052823327, 0.00506804, 0.027303261, 0.023920656, 0.040424015, 0.00506804, 0.0& +&27303261, 0.023920656, 0.040424015, 0.035225701, 0.046089781, 0.035225701, 0.046089781, -0.002472021, 0.052024363, -0.00& +&2472021, 0.052024363, -0.025219542, 0.050306203, -0.025219542, 0.050306203, -0.022282001, 0.039141827, 0.053575243, -0.0& +&22282001, 0.039141827, 0.053575243, -0.028801182, 0.037075688, 0.018270838, 0.05070353, -0.028801182, 0.037075688, 0.018& +&270838, 0.05070353, 0.025487644, 0.051156057, 0.025487644, 0.051156057, -0.035030771, 0.055121513, -0.035030771, 0.05512& +&1513, 0.01838411, 0.049436129, -0.038031275, 0.056701221, -0.011948464, 0.041954432, -0.011948464, 0.041954432, 0.008553& +&597, 0.046310449, 0.008553597, 0.046310449, 0.045857139, 0.045857139, 0.046764538, 0.016411398, 0.030404122, 0.030404122& +&, -0.009180923, 0.0329553, 0.048379519, -0.009180923, 0.0329553, 0.048379519, 0.024391964, 0.033666154, 0.028799202, 0.0& +&34938755, 0.024391964, 0.033666154, 0.028799202, 0.034938755, 0.010920927, 0.021854456, 0.062373235, 0.010920927, 0.0218& +&54456, 0.062373235, 0.040806016, 0.051508288, 0.040806016, 0.051508288, -0.028446621, 0.030209234, 0.057021241, -0.02844& +&6621, 0.030209234, 0.057021241, -0.020743173, 0.036655398, 0.042107785, -0.020743173, 0.036655398, 0.042107785, 0.020241& +&613, 0.032235095, 0.049897739, 0.020241613, 0.032235095, 0.049897739, 0.011551076, 0.035228558, 0.037576978, 0.040682311& +&, 0.011551076, 0.035228558, 0.037576978, 0.040682311, 0.002959779, 0.028111, 0.05446709, 0.002959779, 0.028111, 0.054467& +&09, -0.057414175, 0.035274246, 0.05191916, -0.057414175, 0.035274246, 0.05191916, -0.006506753, 0.026107153, 0.057316945& +&, 0.03415288, 0.059276032, 0.009608379, 0.036519832, 0.009608379, 0.036519832, 0.04252194, 0.04252194, 0.031567351, 0.04& +&21698, 0.031567351, 0.0421698, 0.022523131, 0.022523131, 0.054314389, 0.04044603, 0.033412233, 0.056654729, 0.033721612,& +& 0.043375636, 0.037966219, 0.045830295, 0.053161732, 0.060588996, 0.048468233, 0.055183008, 0.006863763, 0.035638793, 0.& +&069777513, 0.032677344, 0.062380919, 0.012865026, 0.056165279, 0.023879895, 0.056927413, 0.042625479, 0.050395569, 0.022& +&509398, 0.047753259, 0.035431196, 0.051352583, 0.041407366, 0.056011875, 0.021779933, 0.062417196, 0.042798349, 0.062201& +&233, 0.021169963, 0.069003119, 0.027474159, 0.05107775, 0.007993456, 0.062428383, 0.035624631, 0.044499216, 0.049046639,& +& 0.054314389, 0.04044603, 0.033412233, 0.056654729, 0.033721612, 0.043375636, 0.037966219, 0.045830295, 0.048468233, 0.0& +&55183008, 0.053161732, 0.060588996, 0.006863763, 0.032677344, 0.062380919, 0.035638793, 0.069777513, 0.012865026, 0.0561& +&65279, 0.023879895, 0.056927413, 0.042625479, 0.050395569, 0.022509398, 0.047753259, 0.035431196, 0.051352583, 0.0414073& +&66, 0.056011875, 0.021779933, 0.062417196, 0.042798349, 0.062201233, 0.021169963, 0.069003119, 0.027474159, 0.05107775, & +&0.007993456, 0.062428383, 0.035624631, 0.044499216, 0.049046639, 0.054158689, 0.06580798, 0.053299315, 0.057567286, 0.05& +&3299315, 0.057567286, 0.056928941, 0.056928941, 0.0630436, 0.0630436, 0.053643118, 0.054821791, 0.053643118, 0.054821791& +&, 0.052312387, 0.057672696, 0.052312387, 0.057672696, 0.05413547, 0.05556108, 0.05413547, 0.05556108, 0.060378685, 0.060& +&378685, 0.057323185, 0.057323185, 0.060097916, 0.060097916, 0.053233474, 0.055898597, 0.053233474, 0.055898597, 0.059857& +&632, 0.052818933, 0.056090423, 0.05533142, 0.05533142, 0.054390994, 0.054390994, 0.060028149, 0.060028149, 0.064496664, & +&0.064496664, 0.026130121, 0.031839725, 0.01510276, 0.035920965, 0.027292458, 0.033156925, 0.030383497, 0.036268363, 0.02& +&2669151, 0.029240853, 0.022479576, 0.029787952, -0.006989826, 0.044933032, 0.008964683, 0.037169987, 0.00563966, 0.01319& +&9488, 0.039502515, 0.01622906, 0.043737267, 0.023737146, 0.030733548, 0.021479962, 0.034587215, 0.028431724, 0.041707081& +&, 0.018700876, 0.032595692, 0.004582486, 0.040390055, 0.015022833, 0.034011596, -0.002888356, 0.041535351, 0.021981933, & +&0.03843099, 0.003520109, 0.044547609, 0.02866212, 0.037293406, 0.026644509, 0.026130121, 0.031839725, 0.01510276, 0.0359& +&20965, 0.027292458, 0.033156925, 0.030383497, 0.036268363, 0.022479576, 0.029787952, 0.022669151, 0.029240853, -0.006989& +&826, 0.044933032, 0.00563966, 0.008964683, 0.037169987, 0.013199488, 0.039502515, 0.01622906, 0.043737267, 0.023737146, & +&0.030733548, 0.021479962, 0.034587215, 0.028431724, 0.041707081, 0.018700876, 0.032595692, 0.004582486, 0.040390055, 0.0& +&15022833, 0.034011596, -0.002888356, 0.041535351, 0.021981933, 0.03843099, 0.003520109, 0.044547609, 0.02866212, 0.03729& +&3406, 0.026644509 /) diff --git a/DB/xtb/bromoform.fh b/DB/xtb/bromoform.fh new file mode 100644 index 0000000..252f71f --- /dev/null +++ b/DB/xtb/bromoform.fh @@ -0,0 +1,252 @@ +!>COSMO file for bromoform from xtb +real(wp), parameter :: area_bromoform_xtb = 170.6269463071051, volume_bromoform_xtb = 0, energy_bromoform_xtb = -14.872066709 +integer, parameter, dimension(5) :: aid_bromoform_xtb = (/ 1, 2, 3, 4, 5 /) +real(wp), parameter, dimension(5,3) :: axyz_bromoform_xtb = reshape(btoa*(/ [1.75728267187329, 3.04370287094494, 0.85264& +&645135177], [1.75728267187329, -3.04370287094494, 0.85264645135177], [-3.5145653437466, 0.0, 0.85264645135177], [0.0, 0.& +&0, -0.25341301287372], [0.0, 0.0, -2.30376841107906] /), shape(axyz_bromoform_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(5) :: aelement_bromoform_xtb = (/ 'br', 'br', 'br', 'c', 'h' /) +integer, parameter, dimension(341) :: sid_bromoform_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& +& 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& +& 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,& +& 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,& +& 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3,& +& 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3,& +& 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4,& +& 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4,& +& 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5,& +& 5 /) +real(wp), parameter, dimension(341,3) :: sxyz_bromoform_xtb = reshape(btoa*(/ [5.839090722, 3.043702871, 0.852646451], [& +&1.757282672, 7.125510921, 0.852646451], [1.757282672, 3.043702871, 4.934454502], [1.757282672, 3.043702871, -3.229161599& +&], [4.113915649, 5.400335848, 3.209279428], [-0.599350305, 5.400335848, 3.209279428], [4.113915649, 0.687069894, 3.20927& +&9428], [4.113915649, 5.400335848, -1.503986525], [-0.599350305, 5.400335848, -1.503986525], [4.113915649, 0.687069894, -& +&1.503986525], [2.512889162, 3.799309362, 4.792097507], [1.001676181, 3.799309362, 4.792097507], [2.512889162, 2.28809638& +&, 4.792097507], [1.001676181, 2.28809638, 4.792097507], [2.512889162, 3.799309362, -3.086804605], [1.001676181, 3.799309& +&362, -3.086804605], [2.512889162, 2.28809638, -3.086804605], [1.001676181, 2.28809638, -3.086804605], [2.512889162, 6.98& +&3153927, 1.608252942], [1.001676181, 6.983153927, 1.608252942], [2.512889162, 6.983153927, 0.097039961], [1.001676181, 6& +&.983153927, 0.097039961], [5.696733728, 3.799309362, 1.608252942], [-2.182168384, 3.799309362, 1.608252942], [5.69673372& +&8, 2.28809638, 1.608252942], [5.696733728, 3.799309362, 0.097039961], [-2.182168384, 3.799309362, 0.097039961], [5.69673& +&3728, 2.28809638, 0.097039961], [4.575448865, 5.861869064, 1.734142664], [-1.060883522, 5.861869064, 1.734142664], [4.57& +&5448865, 0.225536677, 1.734142664], [4.575448865, 5.861869064, -0.028849761], [-1.060883522, 5.861869064, -0.028849761],& +& [4.575448865, 0.225536677, -0.028849761], [4.575448865, 3.925199083, 3.670812645], [-1.060883522, 3.925199083, 3.670812& +&645], [4.575448865, 2.162206659, 3.670812645], [-1.060883522, 2.162206659, 3.670812645], [4.575448865, 3.925199083, -1.9& +&65519742], [-1.060883522, 3.925199083, -1.965519742], [4.575448865, 2.162206659, -1.965519742], [2.638778884, 5.86186906& +&4, 3.670812645], [0.875786459, 5.861869064, 3.670812645], [2.638778884, 0.225536677, 3.670812645], [0.875786459, 0.22553& +&6677, 3.670812645], [2.638778884, 5.861869064, -1.965519742], [0.875786459, 5.861869064, -1.965519742], [3.372411148, 4.& +&658831348, 4.235526433], [0.142154195, 4.658831348, 4.235526433], [3.372411148, 1.428574394, 4.235526433], [0.142154195,& +& 1.428574394, 4.235526433], [3.372411148, 4.658831348, -2.53023353], [0.142154195, 4.658831348, -2.53023353], [3.3724111& +&48, 1.428574394, -2.53023353], [3.372411148, 6.426582852, 2.467774928], [0.142154195, 6.426582852, 2.467774928], [3.3724& +&11148, -0.339177111, 2.467774928], [3.372411148, 6.426582852, -0.762482025], [0.142154195, 6.426582852, -0.762482025], [& +&5.140162653, 4.658831348, 2.467774928], [-1.62559731, 4.658831348, 2.467774928], [5.140162653, 1.428574394, 2.467774928]& +&, [5.140162653, 4.658831348, -0.762482025], [-1.62559731, 4.658831348, -0.762482025], [5.140162653, 1.428574394, -0.7624& +&82025], [3.709893225, 6.628178982, 0.852646451], [-0.195327881, 6.628178982, 0.852646451], [5.341758783, 4.996313424, 0.& +&852646451], [-1.827193439, 4.996313424, 0.852646451], [5.341758783, 1.091092318, 0.852646451], [3.709893225, 3.043702871& +&, 4.437122562], [-0.195327881, 3.043702871, 4.437122562], [3.709893225, 3.043702871, -2.73182966], [-0.195327881, 3.0437& +&02871, -2.73182966], [5.341758783, 3.043702871, 2.805257004], [-1.827193439, 3.043702871, 2.805257004], [5.341758783, 3.& +&043702871, -1.099964102], [-1.827193439, 3.043702871, -1.099964102], [1.757282672, 4.996313424, 4.437122562], [1.7572826& +&72, 1.091092318, 4.437122562], [1.757282672, 4.996313424, -2.73182966], [1.757282672, 6.628178982, 2.805257004], [1.7572& +&82672, 6.628178982, -1.099964102], [5.839090722, -3.043702871, 0.852646451], [1.757282672, -7.125510921, 0.852646451], [& +&1.757282672, -3.043702871, 4.934454502], [1.757282672, -3.043702871, -3.229161599], [4.113915649, -0.687069894, 3.209279& +&428], [4.113915649, -5.400335848, 3.209279428], [-0.599350305, -5.400335848, 3.209279428], [4.113915649, -0.687069894, -& +&1.503986525], [4.113915649, -5.400335848, -1.503986525], [-0.599350305, -5.400335848, -1.503986525], [2.512889162, -2.28& +&809638, 4.792097507], [1.001676181, -2.28809638, 4.792097507], [2.512889162, -3.799309362, 4.792097507], [1.001676181, -& +&3.799309362, 4.792097507], [2.512889162, -2.28809638, -3.086804605], [1.001676181, -2.28809638, -3.086804605], [2.512889& +&162, -3.799309362, -3.086804605], [1.001676181, -3.799309362, -3.086804605], [2.512889162, -6.983153927, 1.608252942], [& +&1.001676181, -6.983153927, 1.608252942], [2.512889162, -6.983153927, 0.097039961], [1.001676181, -6.983153927, 0.0970399& +&61], [5.696733728, -2.28809638, 1.608252942], [5.696733728, -3.799309362, 1.608252942], [-2.182168384, -3.799309362, 1.6& +&08252942], [5.696733728, -2.28809638, 0.097039961], [5.696733728, -3.799309362, 0.097039961], [-2.182168384, -3.79930936& +&2, 0.097039961], [4.575448865, -0.225536677, 1.734142664], [4.575448865, -5.861869064, 1.734142664], [-1.060883522, -5.8& +&61869064, 1.734142664], [4.575448865, -0.225536677, -0.028849761], [4.575448865, -5.861869064, -0.028849761], [-1.060883& +&522, -5.861869064, -0.028849761], [4.575448865, -2.162206659, 3.670812645], [-1.060883522, -2.162206659, 3.670812645], [& +&4.575448865, -3.925199083, 3.670812645], [-1.060883522, -3.925199083, 3.670812645], [4.575448865, -2.162206659, -1.96551& +&9742], [4.575448865, -3.925199083, -1.965519742], [-1.060883522, -3.925199083, -1.965519742], [2.638778884, -0.225536677& +&, 3.670812645], [0.875786459, -0.225536677, 3.670812645], [2.638778884, -5.861869064, 3.670812645], [0.875786459, -5.861& +&869064, 3.670812645], [2.638778884, -5.861869064, -1.965519742], [0.875786459, -5.861869064, -1.965519742], [3.372411148& +&, -1.428574394, 4.235526433], [0.142154195, -1.428574394, 4.235526433], [3.372411148, -4.658831348, 4.235526433], [0.142& +&154195, -4.658831348, 4.235526433], [3.372411148, -1.428574394, -2.53023353], [3.372411148, -4.658831348, -2.53023353], & +&[0.142154195, -4.658831348, -2.53023353], [3.372411148, 0.339177111, 2.467774928], [3.372411148, -6.426582852, 2.4677749& +&28], [0.142154195, -6.426582852, 2.467774928], [3.372411148, -6.426582852, -0.762482025], [0.142154195, -6.426582852, -0& +&.762482025], [5.140162653, -1.428574394, 2.467774928], [5.140162653, -4.658831348, 2.467774928], [-1.62559731, -4.658831& +&348, 2.467774928], [5.140162653, -1.428574394, -0.762482025], [5.140162653, -4.658831348, -0.762482025], [-1.62559731, -& +&4.658831348, -0.762482025], [3.709893225, -6.628178982, 0.852646451], [-0.195327881, -6.628178982, 0.852646451], [5.3417& +&58783, -1.091092318, 0.852646451], [5.341758783, -4.996313424, 0.852646451], [-1.827193439, -4.996313424, 0.852646451], & +&[3.709893225, -3.043702871, 4.437122562], [-0.195327881, -3.043702871, 4.437122562], [3.709893225, -3.043702871, -2.7318& +&2966], [-0.195327881, -3.043702871, -2.73182966], [5.341758783, -3.043702871, 2.805257004], [-1.827193439, -3.043702871,& +& 2.805257004], [5.341758783, -3.043702871, -1.099964102], [-1.827193439, -3.043702871, -1.099964102], [1.757282672, -1.0& +&91092318, 4.437122562], [1.757282672, -4.996313424, 4.437122562], [1.757282672, -4.996313424, -2.73182966], [1.757282672& +&, -6.628178982, 2.805257004], [1.757282672, -6.628178982, -1.099964102], [-7.596373394, 0.0, 0.852646451], [-3.514565344& +&, 4.08180805, 0.852646451], [-3.514565344, -4.08180805, 0.852646451], [-3.514565344, 0.0, 4.934454502], [-3.514565344, 0& +&.0, -3.229161599], [-1.157932367, 2.356632977, 3.209279428], [-5.87119832, 2.356632977, 3.209279428], [-1.157932367, -2.& +&356632977, 3.209279428], [-5.87119832, -2.356632977, 3.209279428], [-5.87119832, 2.356632977, -1.503986525], [-5.8711983& +&2, -2.356632977, -1.503986525], [-2.758958853, 0.755606491, 4.792097507], [-4.270171834, 0.755606491, 4.792097507], [-2.& +&758958853, -0.755606491, 4.792097507], [-4.270171834, -0.755606491, 4.792097507], [-2.758958853, 0.755606491, -3.0868046& +&05], [-4.270171834, 0.755606491, -3.086804605], [-2.758958853, -0.755606491, -3.086804605], [-4.270171834, -0.755606491,& +& -3.086804605], [-2.758958853, 3.939451056, 1.608252942], [-4.270171834, 3.939451056, 1.608252942], [-2.758958853, -3.93& +&9451056, 1.608252942], [-4.270171834, -3.939451056, 1.608252942], [-2.758958853, 3.939451056, 0.097039961], [-4.27017183& +&4, 3.939451056, 0.097039961], [-2.758958853, -3.939451056, 0.097039961], [-4.270171834, -3.939451056, 0.097039961], [-7.& +&4540164, 0.755606491, 1.608252942], [-7.4540164, -0.755606491, 1.608252942], [-7.4540164, 0.755606491, 0.097039961], [-7& +&.4540164, -0.755606491, 0.097039961], [-6.332731537, 2.818166194, 1.734142664], [-6.332731537, -2.818166194, 1.734142664& +&], [-6.332731537, 2.818166194, -0.028849761], [-6.332731537, -2.818166194, -0.028849761], [-0.69639915, 0.881496212, 3.6& +&70812645], [-6.332731537, 0.881496212, 3.670812645], [-0.69639915, -0.881496212, 3.670812645], [-6.332731537, -0.8814962& +&12, 3.670812645], [-6.332731537, 0.881496212, -1.965519742], [-6.332731537, -0.881496212, -1.965519742], [-2.633069131, & +&2.818166194, 3.670812645], [-4.396061556, 2.818166194, 3.670812645], [-2.633069131, -2.818166194, 3.670812645], [-4.3960& +&61556, -2.818166194, 3.670812645], [-2.633069131, 2.818166194, -1.965519742], [-4.396061556, 2.818166194, -1.965519742],& +& [-2.633069131, -2.818166194, -1.965519742], [-4.396061556, -2.818166194, -1.965519742], [-1.899436867, 1.615128477, 4.2& +&35526433], [-5.12969382, 1.615128477, 4.235526433], [-1.899436867, -1.615128477, 4.235526433], [-5.12969382, -1.61512847& +&7, 4.235526433], [-5.12969382, 1.615128477, -2.53023353], [-5.12969382, -1.615128477, -2.53023353], [-1.899436867, 3.382& +&879981, 2.467774928], [-5.12969382, 3.382879981, 2.467774928], [-1.899436867, -3.382879981, 2.467774928], [-5.12969382, & +&-3.382879981, 2.467774928], [-1.899436867, 3.382879981, -0.762482025], [-5.12969382, 3.382879981, -0.762482025], [-1.899& +&436867, -3.382879981, -0.762482025], [-5.12969382, -3.382879981, -0.762482025], [-6.897445325, 1.615128477, 2.467774928]& +&, [-6.897445325, -1.615128477, 2.467774928], [-6.897445325, 1.615128477, -0.762482025], [-6.897445325, -1.615128477, -0.& +&762482025], [-5.467175897, 3.584476111, 0.852646451], [-5.467175897, -3.584476111, 0.852646451], [-7.099041455, 1.952610& +&553, 0.852646451], [-7.099041455, -1.952610553, 0.852646451], [-1.561954791, 0.0, 4.437122562], [-5.467175897, 0.0, 4.43& +&7122562], [-5.467175897, 0.0, -2.73182966], [-7.099041455, 0.0, 2.805257004], [-7.099041455, 0.0, -1.099964102], [-3.514& +&565344, 1.952610553, 4.437122562], [-3.514565344, -1.952610553, 4.437122562], [-3.514565344, 1.952610553, -2.73182966], & +&[-3.514565344, -1.952610553, -2.73182966], [-3.514565344, 3.584476111, 2.805257004], [-3.514565344, -3.584476111, 2.8052& +&57004], [-3.514565344, 3.584476111, -1.099964102], [-3.514565344, -3.584476111, -1.099964102], [4.231247049, 0.0, -0.253& +&413013], [0.0, 0.0, 3.977834037], [0.0, 0.0, -4.484660062], [2.442911623, 2.442911623, -2.696324636], [-2.442911623, 2.4& +&42911623, -2.696324636], [2.442911623, -2.442911623, -2.696324636], [-2.442911623, -2.442911623, -2.696324636], [0.78326& +&9986, 0.783269986, 3.830265213], [-0.783269986, 0.783269986, 3.830265213], [0.783269986, -0.783269986, 3.830265213], [-0& +&.783269986, -0.783269986, 3.830265213], [0.783269986, 0.783269986, -4.337091239], [-0.783269986, 0.783269986, -4.3370912& +&39], [0.783269986, -0.783269986, -4.337091239], [-0.783269986, -0.783269986, -4.337091239], [-0.783269986, 4.083678226, & +&-1.036682999], [-0.783269986, -4.083678226, -1.036682999], [4.083678226, 0.783269986, -1.036682999], [4.083678226, -0.78& +&3269986, -1.036682999], [-2.921342024, 2.921342024, -1.167181667], [-2.921342024, -2.921342024, -1.167181667], [2.921342& +&024, 0.913768654, -3.174755037], [-2.921342024, 0.913768654, -3.174755037], [2.921342024, -0.913768654, -3.174755037], [& +&-2.921342024, -0.913768654, -3.174755037], [0.913768654, 2.921342024, -3.174755037], [-0.913768654, 2.921342024, -3.1747& +&55037], [0.913768654, -2.921342024, -3.174755037], [-0.913768654, -2.921342024, -3.174755037], [-1.674259915, 1.67425991& +&5, 3.253317525], [-1.674259915, -1.674259915, 3.253317525], [1.674259915, 1.674259915, -3.760143551], [-1.674259915, 1.6& +&74259915, -3.760143551], [1.674259915, -1.674259915, -3.760143551], [-1.674259915, -1.674259915, -3.760143551], [-1.6742& +&59915, 3.506730538, 1.420846902], [-1.674259915, -3.506730538, 1.420846902], [-1.674259915, 3.506730538, -1.927672928], & +&[-1.674259915, -3.506730538, -1.927672928], [3.506730538, 1.674259915, -1.927672928], [3.506730538, -1.674259915, -1.927& +&672928], [-2.024097542, 3.715707299, -0.253413013], [-2.024097542, -3.715707299, -0.253413013], [2.024097542, 0.0, 3.462& +&294287], [2.024097542, 0.0, -3.969120312], [-2.024097542, 0.0, -3.969120312], [3.715707299, 0.0, 1.770684529], [3.715707& +&299, 0.0, -2.277510555], [0.0, 2.024097542, 3.462294287], [0.0, -2.024097542, 3.462294287], [0.0, 2.024097542, -3.969120& +&312], [0.0, -2.024097542, -3.969120312], [0.0, 3.715707299, -2.277510555], [0.0, -3.715707299, -2.277510555], [0.0, 0.0,& +& -4.590160814], [1.320049269, 1.320049269, -3.62381768], [-1.320049269, 1.320049269, -3.62381768], [1.320049269, -1.3200& +&49269, -3.62381768], [-1.320049269, -1.320049269, -3.62381768], [0.423246982, 0.423246982, -4.510420673], [-0.423246982,& +& 0.423246982, -4.510420673], [0.423246982, -0.423246982, -4.510420673], [-0.423246982, -0.423246982, -4.510420673], [1.5& +&7857344, 0.493763111, -3.882341851], [-1.57857344, 0.493763111, -3.882341851], [1.57857344, -0.493763111, -3.882341851],& +& [-1.57857344, -0.493763111, -3.882341851], [0.493763111, 1.57857344, -3.882341851], [-0.493763111, 1.57857344, -3.88234& +&1851], [0.493763111, -1.57857344, -3.882341851], [-0.493763111, -1.57857344, -3.882341851], [0.904701405, 0.904701405, -& +&4.1986618], [-0.904701405, 0.904701405, -4.1986618], [0.904701405, -0.904701405, -4.1986618], [-0.904701405, -0.90470140& +&5, -4.1986618], [0.904701405, 1.894893389, -3.208469816], [-0.904701405, 1.894893389, -3.208469816], [0.904701405, -1.89& +&4893389, -3.208469816], [-0.904701405, -1.894893389, -3.208469816], [1.894893389, 0.904701405, -3.208469816], [-1.894893& +&389, 0.904701405, -3.208469816], [1.894893389, -0.904701405, -3.208469816], [-1.894893389, -0.904701405, -3.208469816], & +&[1.093739313, 0.0, -4.311584273], [-1.093739313, 0.0, -4.311584273], [2.007815862, 0.0, -3.397507724], [-2.007815862, 0.& +&0, -3.397507724], [0.0, 1.093739313, -4.311584273], [0.0, -1.093739313, -4.311584273], [0.0, 2.007815862, -3.397507724],& +& [0.0, -2.007815862, -3.397507724] /), shape(sxyz_bromoform_xtb),order=(/2,1/)) +real(wp), parameter, dimension(341) :: sarea_bromoform_xtb = (/ 0.224450193, 0.224450193, 0.224450193, 0.224450193, 0.57& +&4203488, 0.574203488, 0.574203488, 0.574203488, 0.574203488, 0.574203488, 0.481451355, 0.481451355, 0.481451355, 0.48145& +&1355, 0.481451355, 0.481451355, 0.481451355, 0.481451355, 0.481451355, 0.481451355, 0.481451355, 0.481451355, 0.48145135& +&5, 0.481451355, 0.481451355, 0.481451355, 0.481451355, 0.481451355, 0.582943844, 0.582943844, 0.582943844, 0.582943844, & +&0.582943844, 0.582943844, 0.582943844, 0.582943844, 0.582943844, 0.582943844, 0.582943844, 0.582943844, 0.582943844, 0.5& +&82943844, 0.582943844, 0.582943844, 0.582943844, 0.582943844, 0.582943844, 0.56257921, 0.56257921, 0.56257921, 0.5625792& +&1, 0.56257921, 0.56257921, 0.56257921, 0.56257921, 0.56257921, 0.56257921, 0.56257921, 0.56257921, 0.56257921, 0.5625792& +&1, 0.56257921, 0.56257921, 0.56257921, 0.56257921, 0.568414328, 0.568414328, 0.568414328, 0.568414328, 0.568414328, 0.56& +&8414328, 0.568414328, 0.568414328, 0.568414328, 0.568414328, 0.568414328, 0.568414328, 0.568414328, 0.568414328, 0.56841& +&4328, 0.568414328, 0.568414328, 0.568414328, 0.224450193, 0.224450193, 0.224450193, 0.224450193, 0.574203488, 0.57420348& +&8, 0.574203488, 0.574203488, 0.574203488, 0.574203488, 0.481451355, 0.481451355, 0.481451355, 0.481451355, 0.481451355, & +&0.481451355, 0.481451355, 0.481451355, 0.481451355, 0.481451355, 0.481451355, 0.481451355, 0.481451355, 0.481451355, 0.4& +&81451355, 0.481451355, 0.481451355, 0.481451355, 0.582943844, 0.582943844, 0.582943844, 0.582943844, 0.582943844, 0.5829& +&43844, 0.582943844, 0.582943844, 0.582943844, 0.582943844, 0.582943844, 0.582943844, 0.582943844, 0.582943844, 0.5829438& +&44, 0.582943844, 0.582943844, 0.582943844, 0.582943844, 0.56257921, 0.56257921, 0.56257921, 0.56257921, 0.56257921, 0.56& +&257921, 0.56257921, 0.56257921, 0.56257921, 0.56257921, 0.56257921, 0.56257921, 0.56257921, 0.56257921, 0.56257921, 0.56& +&257921, 0.56257921, 0.56257921, 0.568414328, 0.568414328, 0.568414328, 0.568414328, 0.568414328, 0.568414328, 0.56841432& +&8, 0.568414328, 0.568414328, 0.568414328, 0.568414328, 0.568414328, 0.568414328, 0.568414328, 0.568414328, 0.568414328, & +&0.568414328, 0.568414328, 0.224450193, 0.224450193, 0.224450193, 0.224450193, 0.224450193, 0.574203488, 0.574203488, 0.5& +&74203488, 0.574203488, 0.574203488, 0.574203488, 0.481451355, 0.481451355, 0.481451355, 0.481451355, 0.481451355, 0.4814& +&51355, 0.481451355, 0.481451355, 0.481451355, 0.481451355, 0.481451355, 0.481451355, 0.481451355, 0.481451355, 0.4814513& +&55, 0.481451355, 0.481451355, 0.481451355, 0.481451355, 0.481451355, 0.582943844, 0.582943844, 0.582943844, 0.582943844,& +& 0.582943844, 0.582943844, 0.582943844, 0.582943844, 0.582943844, 0.582943844, 0.582943844, 0.582943844, 0.582943844, 0.& +&582943844, 0.582943844, 0.582943844, 0.582943844, 0.582943844, 0.56257921, 0.56257921, 0.56257921, 0.56257921, 0.5625792& +&1, 0.56257921, 0.56257921, 0.56257921, 0.56257921, 0.56257921, 0.56257921, 0.56257921, 0.56257921, 0.56257921, 0.5625792& +&1, 0.56257921, 0.56257921, 0.56257921, 0.568414328, 0.568414328, 0.568414328, 0.568414328, 0.568414328, 0.568414328, 0.5& +&68414328, 0.568414328, 0.568414328, 0.568414328, 0.568414328, 0.568414328, 0.568414328, 0.568414328, 0.568414328, 0.5684& +&14328, 0.568414328, 0.241185721, 0.241185721, 0.241185721, 0.617017436, 0.617017436, 0.617017436, 0.617017436, 0.5173494& +&88, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488,& +& 0.517349488, 0.517349488, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.& +&626409493, 0.626409493, 0.626409493, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604& +&526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.610796623, 0.610796623, 0.610796623, 0.610796& +&623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623& +&, 0.070423299, 0.180161591, 0.180161591, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0& +&.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.17& +&6514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.17651& +&4367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.17834518& +&9 /) +real(wp), parameter, dimension(341) :: su_bromoform_xtb = (/ -0.001255988, -0.001318457, -0.001240001, 5.7538e-05, -0.00& +&1413899, -0.001321033, -0.001007335, -0.0012217, -0.000584733, -0.000325297, -0.001377386, -0.001226883, -0.001186061, -& +&0.000926664, -0.000474816, -0.00016809, 0.000452131, 8.6161e-05, -0.001381339, -0.001319348, -0.001338763, -0.00131079, & +&-0.001359778, -0.000646162, -0.001255333, -0.001258196, -0.000938968, -0.001021141, -0.001407433, -0.001148416, -0.00075& +&2411, -0.001348299, -0.000982939, -0.000707777, -0.001303987, -0.000945731, -0.001213644, -0.000683532, -0.001149779, 3.& +&9532e-05, -0.000447774, -0.001401258, -0.001319164, -0.001068777, -0.001074233, -0.001166538, -0.001044251, -0.001405341& +&, -0.001262791, -0.001095189, -0.0007216, -0.001033626, -0.000223684, 0.000440587, -0.001458595, -0.001380696, -0.000216& +&983, -0.00127163, -0.001189234, -0.001340854, -0.000831936, -0.001124871, -0.001304538, -0.000634467, -0.000687484, -0.0& +&01459641, -0.001276106, -0.001291963, -0.000811157, -0.000767203, -0.001254832, -0.000890629, -0.000300132, 0.000178312,& +& -0.001399813, -0.000574755, -0.001146975, -0.000115343, -0.001325863, -0.000912315, -0.000925758, -0.001332567, -0.0012& +&70376, -0.001255988, -0.001318457, -0.001240001, 5.7538e-05, -0.001007335, -0.001413899, -0.001321033, -0.000325297, -0.& +&0012217, -0.000584733, -0.001186061, -0.000926664, -0.001377386, -0.001226883, 0.000452131, 8.6161e-05, -0.000474816, -0& +&.00016809, -0.001381339, -0.001319348, -0.001338763, -0.00131079, -0.001255333, -0.001359778, -0.000646162, -0.001021141& +&, -0.001258196, -0.000938968, -0.000752411, -0.001407433, -0.001148416, -0.000707777, -0.001348299, -0.000982939, -0.001& +&213644, -0.000683532, -0.001303987, -0.000945731, -0.000447774, -0.001149779, 3.9532e-05, -0.001068777, -0.001074233, -0& +&.001401258, -0.001319164, -0.001166538, -0.001044251, -0.001095189, -0.0007216, -0.001405341, -0.001262791, 0.000440587,& +& -0.001033626, -0.000223684, -0.000216983, -0.001458595, -0.001380696, -0.00127163, -0.001189234, -0.001124871, -0.00134& +&0854, -0.000831936, -0.000687484, -0.001304538, -0.000634467, -0.001459641, -0.001276106, -0.000767203, -0.001291963, -0& +&.000811157, -0.001254832, -0.000890629, -0.000300132, 0.000178312, -0.001399813, -0.000574755, -0.001146975, -0.00011534& +&3, -0.000912315, -0.001325863, -0.000925758, -0.001332567, -0.001270376, -0.001428083, -0.000802085, -0.000802085, -0.00& +&1239113, 8.1151e-05, -0.000546329, -0.001344227, -0.000546329, -0.001344227, -0.001150252, -0.001150252, -0.001037021, -& +&0.001318794, -0.001037021, -0.001318794, 0.000223965, -0.000259137, 0.000223965, -0.000259137, -0.00088273, -0.001051497& +&, -0.00088273, -0.001051497, -0.000675045, -0.000853048, -0.000675045, -0.000853048, -0.001434347, -0.001434347, -0.0013& +&4968, -0.00134968, -0.001326319, -0.001326319, -0.001331589, -0.001331589, -0.000983097, -0.001375961, -0.000983097, -0.& +&001375961, -0.001166729, -0.001166729, -0.000819257, -0.001305754, -0.000819257, -0.001305754, -6.351e-06, -0.000511, -6& +&.351e-06, -0.000511, -0.000694456, -0.001350881, -0.000694456, -0.001350881, -0.000743897, -0.000743897, -0.000826725, -& +&0.001300135, -0.000826725, -0.001300135, -0.000455356, -0.001065125, -0.000455356, -0.001065125, -0.001362879, -0.001362& +&879, -0.001274108, -0.001274108, -0.001291334, -0.001291334, -0.001291946, -0.001291946, -0.000832843, -0.001315566, -0.& +&000855341, -0.001493457, -0.001309129, -0.001179934, -0.001179934, 3.0834e-05, 3.0834e-05, -0.001031729, -0.001031729, -& +&0.000374119, -0.000374119, 0.002810865, 0.001328228, 0.003211735, 0.002161204, 0.004547123, 0.002161204, 0.004547123, 0.& +&001529187, 0.001691273, 0.001529187, 0.001691273, 0.004440507, 0.004446881, 0.004440507, 0.004446881, 1.4627e-05, 1.4627& +&e-05, 0.001989184, 0.001989184, 0.001002116, 0.001002116, 0.005418032, 0.005272041, 0.005418032, 0.005272041, 0.00529326& +&4, 0.005401168, 0.005293264, 0.005401168, 0.000201861, 0.000201861, 0.005807031, 0.00589193, 0.005807031, 0.00589193, 0.& +&000374212, 0.000374212, 0.003390565, 0.003390565, 0.000880621, 0.000880621, 0.002782393, 0.002782393, 0.002152898, 0.005& +&728698, 0.005557721, 0.000641264, 0.003885118, 2.822e-06, 2.822e-06, 0.00568643, 0.00568643, 0.001761487, 0.001761487, 0& +&.007515935, 0.004405527, 0.004397029, 0.004405527, 0.004397029, 0.007466436, 0.007457617, 0.007466436, 0.007457617, 0.00& +&6254284, 0.00626909, 0.006254284, 0.00626909, 0.006252745, 0.006265336, 0.006252745, 0.006265336, 0.007292283, 0.0072950& +&88, 0.007292283, 0.007295088, 0.001045648, 0.001046792, 0.001045648, 0.001046792, 0.001052446, 0.001047861, 0.001052446,& +& 0.001047861, 0.00737385, 0.007376592, 0.002438189, 0.00244744, 0.007374265, 0.007374265, 0.002438429, 0.002438429 /) +real(wp), parameter, dimension(341) :: spot_bromoform_xtb = (/ -0.009594898, -0.012159199, -0.016360213, 0.039868894, -0& +&.016518882, -0.014457127, -0.01323406, -0.004169215, 0.006465421, 0.02382406, -0.017132818, -0.016494794, -0.015921421, & +&-0.014795986, 0.019912642, 0.031149702, 0.043789717, 0.075627251, -0.014185304, -0.013214517, -0.010687959, -0.009215454& +&, -0.012654182, -0.007406575, -0.010764293, -0.008330117, 0.005581162, -0.005033445, -0.014508556, -0.01075919, -0.00822& +&6051, -0.010466421, -0.003583921, 0.005334044, -0.016387929, -0.014230525, -0.015177032, -0.01169348, 0.002131517, 0.028& +&282499, 0.012086341, -0.016965634, -0.01625269, -0.012286153, -0.005984551, -0.00100341, 0.002997392, -0.017276242, -0.0& +&16057817, -0.015020295, -0.011006588, 0.005326376, 0.018615227, 0.038711395, -0.015751867, -0.014049375, -0.011133645, -& +&0.008143894, -0.003686025, -0.015081049, -0.011648881, -0.012126617, -0.006536578, 0.007951175, 0.004202888, -0.01297791& +&2, -0.009765795, -0.01207506, -0.005009362, -0.005472297, -0.016632941, -0.014716581, 0.016612657, 0.056959457, -0.01443& +&2624, -0.011979087, -0.000853895, 0.033680301, -0.017175578, -0.013105246, 0.010210858, -0.015724773, -0.005360018, -0.0& +&09594898, -0.012159199, -0.016360213, 0.039868894, -0.01323406, -0.016518882, -0.014457127, 0.02382406, -0.004169215, 0.& +&006465421, -0.015921421, -0.014795986, -0.017132818, -0.016494794, 0.043789717, 0.075627251, 0.019912642, 0.031149702, -& +&0.014185304, -0.013214517, -0.010687959, -0.009215454, -0.010764293, -0.012654182, -0.007406575, -0.005033445, -0.008330& +&117, 0.005581162, -0.008226051, -0.014508556, -0.01075919, 0.005334044, -0.010466421, -0.003583921, -0.015177032, -0.011& +&69348, -0.016387929, -0.014230525, 0.012086341, 0.002131517, 0.028282499, -0.012286153, -0.005984551, -0.016965634, -0.0& +&1625269, -0.00100341, 0.002997392, -0.015020295, -0.011006588, -0.017276242, -0.016057817, 0.038711395, 0.005326376, 0.0& +&18615227, -0.011133645, -0.015751867, -0.014049375, -0.008143894, -0.003686025, -0.012126617, -0.015081049, -0.011648881& +&, 0.004202888, -0.006536578, 0.007951175, -0.012977912, -0.009765795, -0.005472297, -0.01207506, -0.005009362, -0.016632& +&941, -0.014716581, 0.016612657, 0.056959457, -0.014432624, -0.011979087, -0.000853895, 0.033680301, -0.013105246, -0.017& +&175578, 0.010210858, -0.015724773, -0.005360018, -0.013013244, -0.005263816, -0.005263816, -0.016385647, 0.039843459, -0& +&.011244989, -0.015784196, -0.011244989, -0.015784196, -0.001129014, -0.001129014, -0.015302552, -0.016937691, -0.0153025& +&52, -0.016937691, 0.060787102, 0.023442084, 0.060787102, 0.023442084, -0.007875674, -0.009954669, -0.007875674, -0.00995& +&4669, 0.002571575, -0.003367323, 0.002571575, -0.003367323, -0.014402722, -0.014402722, -0.010992483, -0.010992483, -0.0& +&13248652, -0.013248652, -0.008384758, -0.008384758, -0.006830817, -0.016945614, -0.006830817, -0.016945614, -0.000780531& +&, -0.000780531, -0.014052596, -0.015389171, -0.014052596, -0.015389171, 0.032954408, 0.010099902, 0.032954408, 0.0100999& +&02, -0.013367628, -0.01686277, -0.013367628, -0.01686277, 0.009168714, 0.009168714, -0.011167851, -0.013524228, -0.01116& +&7851, -0.013524228, 0.022136443, -0.001929013, 0.022136443, -0.001929013, -0.015420918, -0.015420918, -0.007322832, -0.0& +&07322832, -0.009461141, -0.009461141, -0.012267032, -0.012267032, -0.012129735, -0.017398355, 0.008279669, -0.01621604, & +&-0.006719659, -0.015859406, -0.015859406, 0.030084409, 0.030084409, -0.012842182, -0.012842182, 0.009049744, 0.009049744& +&, 0.01087533, -0.006467684, 0.10178019, 0.040821455, 0.045732532, 0.040821455, 0.045732532, -0.008448109, -0.007842065, & +&-0.008448109, -0.007842065, 0.093938165, 0.094004841, 0.093938165, 0.094004841, 0.015366781, 0.015366781, 0.018948319, 0& +&.018948319, 0.019365066, 0.019365066, 0.055920765, 0.053595634, 0.055920765, 0.053595634, 0.053268219, 0.056218012, 0.05& +&3268219, 0.056218012, -0.011744686, -0.011744686, 0.070864564, 0.071767245, 0.070864564, 0.071767245, -0.005623767, -0.0& +&05623767, 0.033244916, 0.033244916, 0.028441984, 0.028441984, 0.010808778, 0.010808778, -0.009653422, 0.078844344, 0.078& +&097868, -0.007308009, 0.039123419, -0.012710459, -0.012710459, 0.078476453, 0.078476453, 0.034184436, 0.034184436, 0.095& +&801199, 0.094728875, 0.095300445, 0.094728875, 0.095300445, 0.095723439, 0.095730973, 0.095723439, 0.095730973, 0.095339& +&244, 0.095038373, 0.095339244, 0.095038373, 0.095005873, 0.095373511, 0.095005873, 0.095373511, 0.09538875, 0.095505229,& +& 0.09538875, 0.095505229, 0.094058341, 0.095647531, 0.094058341, 0.095647531, 0.095064081, 0.094664552, 0.095064081, 0.0& +&94664552, 0.09559977, 0.09549239, 0.095521615, 0.094276394, 0.095546665, 0.095546665, 0.094910596, 0.094910596 /) diff --git a/DB/xtb/bromooctane.fh b/DB/xtb/bromooctane.fh new file mode 100644 index 0000000..1f89f8a --- /dev/null +++ b/DB/xtb/bromooctane.fh @@ -0,0 +1,875 @@ +!>COSMO file for bromooctane from xtb +real(wp), parameter :: area_bromooctane_xtb = 417.0552159044595, volume_bromooctane_xtb = 0, energy_bromooctane_xtb = -2& +&9.9055320587 +integer, parameter, dimension(26) :: aid_bromooctane_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17,& +& 18, 19, 20, 21, 22, 23, 24, 25, 26 /) +real(wp), parameter, dimension(26,3) :: axyz_bromooctane_xtb = reshape(btoa*(/ [-11.47499008141622, 0.98918495224151, -0& +&.05273506476949], [-1.16869041439661, 0.76665854640358, -0.01429793772848], [1.25788922914763, -0.79834763444603, 0.0134& +&16648614], [-3.54867636434486, -0.87118533572086, 0.00051109793731], [3.65215982935814, 0.81568647865359, -0.00175717595& +&791], [-5.97594481787693, 0.7130366737871, -0.02322809460358], [6.07691126230746, -0.75370698667996, 0.03811181366726], & +&[-8.25715837460888, -1.0028449394693, -0.01162661719464], [8.46183452899697, 0.87411442729654, 0.00765661550495], [-1.18& +&502430950108, 1.98695578209657, -1.69580712130254], [-1.19466127662473, 2.03092861757159, 1.63413949114785], [1.27423087& +&367384, -2.06563075748805, -1.63395118956858], [1.26514276562781, -2.02111884208818, 1.69404792278072], [-3.528329971289& +&82, -2.12967554055696, -1.65129646415758], [-3.53569389749809, -2.09047492706676, 1.68152628815019], [3.63443028955283, & +&2.09028956980859, 1.64034936289529], [3.65113294745699, 2.03276569398234, -1.68714478485655], [-6.00740924180303, 1.9193& +&0179439464, -1.70817983512683], [-6.01824951077861, 1.95572918400481, 1.63468510894592], [6.07867968018987, -1.961368808& +&05277, 1.72750467235579], [6.08563631556853, -2.03460731443036, -1.59647808015554], [-8.3730224460378, -2.19503948630751& +&, -1.68848063133089], [-8.38942540071161, -2.15102528439732, 1.69446576572166], [8.51972577548038, 2.13062547484592, 1.6& +&5384966779744], [10.17389047295831, -0.28863811770903, 0.03580271192846], [8.52561213656949, 2.05838677932642, -1.691084& +&17069421] /), shape(axyz_bromooctane_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(26) :: aelement_bromooctane_xtb = (/ 'br', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c'& +&, 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(1199) :: sid_bromooctane_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& +& 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& +& 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,& +& 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3,& +& 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3,& +& 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4,& +& 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5,& +& 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6,& +& 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6,& +& 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7,& +& 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8,& +& 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8,& +& 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9,& +& 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9,& +& 9, 9, 9, 9, 9, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, & +&10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, & +&11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, & +&12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 13, 13, 13, & +&13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, & +&13, 13, 13, 13, 13, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, & +&14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, & +&15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 16, 16, 16, 16, 16, 16, 16, 16, 16, & +&16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 17, 17, & +&17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, & +&17, 17, 17, 17, 17, 17, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, & +&18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, & +&19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 20, 20, 20, 20, 20, 20, & +&20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, & +&20, 20, 20, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, & +&21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, & +&22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, & +&23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 24, & +&24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, & +&24, 24, 24, 24, 24, 24, 24, 24, 24, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, & +&25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, & +&26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26 /) +real(wp), parameter, dimension(1199,3) :: sxyz_bromooctane_xtb = reshape(btoa*(/ [-15.556798132, 0.989184952, -0.0527350& +&65], [-11.474990081, 5.070993003, -0.052735065], [-11.474990081, -3.092623098, -0.052735065], [-11.474990081, 0.98918495& +&2, 4.029072986], [-11.474990081, 0.989184952, -4.134543115], [-9.118357105, 3.345817929, 2.303897912], [-13.831623058, 3& +&.345817929, 2.303897912], [-13.831623058, -1.367448024, 2.303897912], [-9.118357105, 3.345817929, -2.409368041], [-13.83& +&1623058, 3.345817929, -2.409368041], [-13.831623058, -1.367448024, -2.409368041], [-10.719383591, 1.744791443, 3.8867159& +&91], [-12.230596572, 1.744791443, 3.886715991], [-10.719383591, 0.233578462, 3.886715991], [-12.230596572, 0.233578462, & +&3.886715991], [-10.719383591, 1.744791443, -3.992186121], [-12.230596572, 1.744791443, -3.992186121], [-10.719383591, 0.& +&233578462, -3.992186121], [-12.230596572, 0.233578462, -3.992186121], [-10.719383591, 4.928636008, 0.702871426], [-12.23& +&0596572, 4.928636008, 0.702871426], [-12.230596572, -2.950266104, 0.702871426], [-10.719383591, 4.928636008, -0.80834155& +&5], [-12.230596572, 4.928636008, -0.808341555], [-12.230596572, -2.950266104, -0.808341555], [-15.414441138, 1.744791443& +&, 0.702871426], [-15.414441138, 0.233578462, 0.702871426], [-15.414441138, 1.744791443, -0.808341555], [-15.414441138, 0& +&.233578462, -0.808341555], [-8.656823888, 3.807351146, 0.828761148], [-14.293156275, 3.807351146, 0.828761148], [-14.293& +&156275, -1.828981241, 0.828761148], [-8.656823888, 3.807351146, -0.934231277], [-14.293156275, 3.807351146, -0.934231277& +&], [-14.293156275, -1.828981241, -0.934231277], [-8.656823888, 1.870681165, 2.765431129], [-14.293156275, 1.870681165, 2& +&.765431129], [-14.293156275, 0.10768874, 2.765431129], [-8.656823888, 1.870681165, -2.870901258], [-14.293156275, 1.8706& +&81165, -2.870901258], [-14.293156275, 0.10768874, -2.870901258], [-10.593493869, 3.807351146, 2.765431129], [-12.3564862& +&94, 3.807351146, 2.765431129], [-10.593493869, -1.828981241, 2.765431129], [-12.356486294, -1.828981241, 2.765431129], [& +&-10.593493869, 3.807351146, -2.870901258], [-12.356486294, 3.807351146, -2.870901258], [-10.593493869, -1.828981241, -2.& +&870901258], [-12.356486294, -1.828981241, -2.870901258], [-9.859861605, 2.604313429, 3.330144917], [-13.090118558, 2.604& +&313429, 3.330144917], [-9.859861605, -0.625943524, 3.330144917], [-13.090118558, -0.625943524, 3.330144917], [-9.8598616& +&05, 2.604313429, -3.435615046], [-13.090118558, 2.604313429, -3.435615046], [-9.859861605, -0.625943524, -3.435615046], & +&[-13.090118558, -0.625943524, -3.435615046], [-9.859861605, 4.372064934, 1.562393412], [-13.090118558, 4.372064934, 1.56& +&2393412], [-13.090118558, -2.393695029, 1.562393412], [-9.859861605, 4.372064934, -1.667863541], [-13.090118558, 4.37206& +&4934, -1.667863541], [-13.090118558, -2.393695029, -1.667863541], [-14.857870063, 2.604313429, 1.562393412], [-14.857870& +&063, -0.625943524, 1.562393412], [-14.857870063, 2.604313429, -1.667863541], [-14.857870063, -0.625943524, -1.667863541]& +&, [-9.522379529, 4.573661063, -0.052735065], [-13.427600634, 4.573661063, -0.052735065], [-13.427600634, -2.595291159, -& +&0.052735065], [-15.059466192, 2.941795505, -0.052735065], [-15.059466192, -0.963425601, -0.052735065], [-9.522379529, 0.& +&989184952, 3.531741046], [-13.427600634, 0.989184952, 3.531741046], [-9.522379529, 0.989184952, -3.637211176], [-13.4276& +&00634, 0.989184952, -3.637211176], [-15.059466192, 0.989184952, 1.899875488], [-15.059466192, 0.989184952, -2.005345618]& +&, [-11.474990081, 2.941795505, 3.531741046], [-11.474990081, -0.963425601, 3.531741046], [-11.474990081, 2.941795505, -3& +&.637211176], [-11.474990081, -0.963425601, -3.637211176], [-11.474990081, 4.573661063, 1.899875488], [-11.474990081, -2.& +&595291159, 1.899875488], [-11.474990081, 4.573661063, -2.005345618], [-11.474990081, -2.595291159, -2.005345618], [-1.16& +&8690414, 4.997905596, -0.014297938], [-1.168690414, 0.766658546, 4.216949112], [-1.168690414, 0.766658546, -4.245544987]& +&, [1.274221209, 3.209570169, 2.428613685], [-3.611602037, 3.209570169, 2.428613685], [1.274221209, 3.209570169, -2.45720& +&9561], [-3.611602037, 3.209570169, -2.457209561], [-0.385420429, 1.549928532, 4.069380288], [-1.9519604, 1.549928532, 4.& +&069380288], [-0.385420429, -0.016611439, 4.069380288], [-1.9519604, -0.016611439, 4.069380288], [-0.385420429, 1.5499285& +&32, -4.097976164], [-1.9519604, 1.549928532, -4.097976164], [-0.385420429, -0.016611439, -4.097976164], [-1.9519604, -0.& +&016611439, -4.097976164], [-0.385420429, 4.850336772, 0.768972048], [-1.9519604, 4.850336772, 0.768972048], [-0.38542042& +&9, 4.850336772, -0.797567924], [-1.9519604, 4.850336772, -0.797567924], [1.752651609, 3.68800057, 0.899470716], [-4.0900& +&32438, 3.68800057, 0.899470716], [1.752651609, 3.68800057, -0.928066592], [-4.090032438, 3.68800057, -0.928066592], [-0.& +&25492176, 3.68800057, 2.907044086], [-2.082459068, 3.68800057, 2.907044086], [-0.25492176, 3.68800057, -2.935639962], [-& +&2.082459068, 3.68800057, -2.935639962], [0.505569501, 2.440918462, 3.4924326], [-2.84295033, 2.440918462, 3.4924326], [0& +&.505569501, -0.907601369, 3.4924326], [-2.84295033, -0.907601369, 3.4924326], [0.505569501, 2.440918462, -3.521028476], & +&[-2.84295033, 2.440918462, -3.521028476], [0.505569501, -0.907601369, -3.521028476], [-2.84295033, -0.907601369, -3.5210& +&28476], [0.505569501, 4.273389084, 1.659961978], [-2.84295033, 4.273389084, 1.659961978], [0.505569501, 4.273389084, -1.& +&688557853], [-2.84295033, 4.273389084, -1.688557853], [0.855407127, 4.482365846, -0.014297938], [-3.192787956, 4.4823658& +&46, -0.014297938], [0.855407127, 0.766658546, 3.701409362], [-3.192787956, 0.766658546, 3.701409362], [0.855407127, 0.76& +&6658546, -3.730005237], [-3.192787956, 0.766658546, -3.730005237], [-1.168690414, 2.790756088, 3.701409362], [-1.1686904& +&14, -1.257438995, 3.701409362], [-1.168690414, 2.790756088, -3.730005237], [-1.168690414, -1.257438995, -3.730005237], [& +&-1.168690414, 4.482365846, 2.009799604], [-1.168690414, 4.482365846, -2.038395479], [1.257889229, -5.029594684, 0.013416& +&649], [1.257889229, -0.798347634, 4.244663698], [1.257889229, -0.798347634, -4.217830401], [3.700800852, -3.241259257, 2& +&.456328272], [-1.185022394, -3.241259257, 2.456328272], [3.700800852, -3.241259257, -2.429494974], [-1.185022394, -3.241& +&259257, -2.429494974], [2.041159215, -0.015077649, 4.097094874], [0.474619243, -0.015077649, 4.097094874], [2.041159215,& +& -1.58161762, 4.097094874], [0.474619243, -1.58161762, 4.097094874], [2.041159215, -0.015077649, -4.070261577], [0.47461& +&9243, -0.015077649, -4.070261577], [2.041159215, -1.58161762, -4.070261577], [0.474619243, -1.58161762, -4.070261577], [& +&2.041159215, -4.88202586, 0.796686634], [0.474619243, -4.88202586, 0.796686634], [2.041159215, -4.88202586, -0.769853337& +&], [0.474619243, -4.88202586, -0.769853337], [4.179231253, -3.719689658, 0.927185303], [-1.663452795, -3.719689658, 0.92& +&7185303], [4.179231253, -3.719689658, -0.900352005], [-1.663452795, -3.719689658, -0.900352005], [2.171657883, -3.719689& +&658, 2.934758672], [0.344120575, -3.719689658, 2.934758672], [2.171657883, -3.719689658, -2.907925375], [0.344120575, -3& +&.719689658, -2.907925375], [2.932149145, 0.875912281, 3.520147186], [-0.416370686, 0.875912281, 3.520147186], [2.9321491& +&45, -2.47260755, 3.520147186], [-0.416370686, -2.47260755, 3.520147186], [2.932149145, 0.875912281, -3.493313889], [-0.4& +&16370686, 0.875912281, -3.493313889], [2.932149145, -2.47260755, -3.493313889], [-0.416370686, -2.47260755, -3.493313889& +&], [2.932149145, -4.305078172, 1.687676564], [-0.416370686, -4.305078172, 1.687676564], [2.932149145, -4.305078172, -1.6& +&60843267], [-0.416370686, -4.305078172, 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[-5.22293628, 0.80307458, -3.50621944], [-1.874416449, -2.545445251, -3.506& +&21944], [-5.22293628, -2.545445251, -3.50621944], [-1.874416449, -4.377915874, 1.674771013], [-5.22293628, -4.377915874,& +& 1.674771013], [-1.874416449, -4.377915874, -1.673748817], [-5.22293628, -4.377915874, -1.673748817], [-1.524578823, -4.& +&586892635, 0.000511098], [-5.572773906, -4.586892635, 0.000511098], [-1.524578823, -0.871185336, 3.716218397], [-5.57277& +&3906, -0.871185336, 3.716218397], [-1.524578823, -0.871185336, -3.715196201], [-5.572773906, -0.871185336, -3.715196201]& +&, [-3.548676364, 1.152912206, 3.716218397], [-3.548676364, -2.895282877, 3.716218397], [-3.548676364, 1.152912206, -3.71& +&5196201], [-3.548676364, -2.895282877, -3.715196201], [-3.548676364, -4.586892635, 2.02460864], [-3.548676364, -4.586892& +&635, -2.023586444], [3.652159829, 5.046933528, -0.001757176], [3.652159829, 0.815686479, 4.229489873], [3.652159829, 0.8& +&15686479, -4.233004225], [6.095071452, 3.258598102, 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0.001337806, 0.000311422, 0.000308375, 0.000947999, 0.00093299& +&1, 8.82e-07, 7.63e-07, 0.00030767, 0.000318024, 0.001020412, 0.001102785, 0.001448135, 0.00144226, 0.000415593, 0.000408& +&611, 0.001383273, 0.001397947, 0.001494522, 0.001492612, 0.000785522, 0.000775242, 0.000662752, 0.000662708, 2.3548e-05,& +& 0.001197381, 0.001241236, 5.7231e-05, 0.000369738, 0.001396538, 0.001455407, 0.00110925, 0.001432498, 0.001466331, 0.00& +&1465721, 0.00115046, 0.001133744, 0.001447627, 0.001425791, 0.000462624, 0.00045005, 0.001392947, 0.001376917, 9.358e-06& +&, 7.393e-06, 0.001039408, 0.001000899, 0.000192213, 0.000161212, 0.000986968, 0.001062689, 0.001453694, 0.001465993, 0.0& +&00287158, 0.000280188, 0.001390604, 0.001402769, 0.001497931, 0.001491678, 0.000835086, 0.000788728, 0.000794858, 0.0007& +&83142, 4.3341e-05, 0.001106096, 0.00114951, 0.0002447, 0.001451757, 0.001427441, 0.002556991, 0.004012201, 0.003941477, & +&0.004057551, 0.003315542, 0.003409303, 0.004187774, 0.004057816, 0.0006476, 0.000813839, 0.003744176, 0.003760185, 0.000& +&119971, 2.192e-05, 0.002090264, 0.002821226, 0.000592186, 0.001302508, 0.003333341, 0.003678266, 0.00407745, 0.004029386& +&, 0.000864021, 0.001215561, 0.004239559, 0.004049168, 0.003996318, 0.004065849, 0.001774524, 0.002567922, 0.00150748, 0.& +&002039287, 0.000177952, 0.003534205, 0.003713846, 0.000935508, 0.00098357, 0.004113885, 0.004135015, 0.002331121, 0.0040& +&23753, 0.003922891, 0.004041133, 0.003426767, 0.003548004, 0.004185858, 0.004082717, 0.003595618, 0.003665044, 0.0004620& +&2, 0.000634011, 0.00014429, 0.001914792, 0.002780934, 9.981e-06, 0.000700162, 0.001522575, 0.003322722, 0.003713853, 0.0& +&04086779, 0.004055382, 0.001025518, 0.001487992, 0.00421498, 0.004065335, 0.003970082, 0.004041301, 0.001674255, 0.00264& +&5441, 0.00125391, 0.001884106, 0.00016414, 0.003620148, 0.003783613, 0.00108538, 0.001210795, 0.004168261, 0.004118857, & +&0.001300216, 0.001716128, 0.001806415, 0.001745754, 0.001740684, 0.001728417, 0.001483167, 0.001442422, 0.00171921, 0.00& +&1683749, 0.000507132, 0.000457528, 3.5345e-05, 0.001312076, 0.001102311, 1.6173e-05, 9.46e-07, 0.001618731, 0.001359201,& +& 0.000475926, 0.000218707, 0.00176213, 0.001783639, 0.001784119, 0.001768019, 0.000443427, 0.000352058, 0.001790993, 0.0& +&01757123, 0.001168568, 0.000884816, 0.001005991, 0.000859087, 7.7937e-05, 0.001650803, 0.001474764, 0.000337886, 0.00175& +&1235, 0.000351793, 0.001776122, 0.001754843, 0.001074969, 0.001790765, 0.001789355, 1.796e-05, 4.086e-06, 0.001609675, 0& +&.000215128, 0.001583679, 0.000197862, 0.001638686, 0.001730326, 0.001621437, 0.001721656, 0.001774918, 0.001773431, 0.00& +&0573428, 0.001647299, 0.000490739, 0.001590937, 0.001125106, 0.001044529, 0.001084243, 0.000969186, 0.001740621, 0.00172& +&4603, 0.000631091, 0.001788449, 0.000582353, 0.001787448, 0.001807935, 0.0005832, 0.001717123, 0.000344194, 0.000257456,& +& 0.001702726, 0.001668758, 2.7498e-05, 9.371e-06, 0.000748496, 0.000688862, 0.001127068, 0.001716805, 0.001813303, 0.001& +&722845, 0.001725445, 0.001714685, 0.001576003, 0.001533222, 0.000344759, 0.000295047, 0.001661721, 0.001622204, 3.6349e-& +&05, 3.004e-06, 0.001239575, 0.001005047, 0.00165614, 0.001396571, 0.000597535, 0.000352461, 0.001735339, 0.001756159, 0.& +&001773837, 0.001748227, 0.000609611, 0.000495105, 0.001791618, 0.001764125, 0.001166342, 0.000845512, 0.000856222, 0.000& +&697098, 5.3905e-05, 0.001709233, 0.001553518, 0.000392908, 0.001697926, 0.000519323, 0.001798408 /) +real(wp), parameter, dimension(1199) :: spot_bromooctane_xtb = (/ -0.065728576, -0.059028645, -0.013979732, -0.04570971,& +& -0.046505985, -0.035517399, -0.064477947, -0.051959683, -0.036085936, -0.064662766, -0.052318658, -0.043488469, -0.0536& +&3899, -0.033855014, -0.047689962, -0.044281336, -0.054174931, -0.035105222, -0.048420947, -0.054861754, -0.061854582, -0& +&.028558267, -0.05495135, -0.061919718, -0.02877883, -0.066608981, -0.063767966, -0.066663712, 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0.020366825, 0.024565274, 0.021664324, 0.023065467, 0.021167426, 0.022954894, 0.021033642, 0.022275109, 0.02132& +&068, 0.022385394, 0.017567031, 0.02418466, 0.019363366, 0.024938766, 0.019260652, 0.025732172, 0.016923564, 0.025420614,& +& 0.021609711, 0.022877504, 0.021020109, 0.023839703, 0.018885372, 0.023626721, 0.020895883, 0.023312466, 0.018428766, 0.& +&026771868, 0.020028808, 0.023392891, 0.019990701, 0.024442215, 0.027192973, 0.022335158, 0.021334337, 0.022037883, 0.021& +&768246, 0.022256071, 0.02036958, 0.024595512, 0.02164168, 0.023071488, 0.021092514, 0.022924177, 0.021352906, 0.02241082& +&4, 0.021065917, 0.022287204, 0.01941243, 0.024974032, 0.017698237, 0.024244418, 0.019188051, 0.025747263, 0.016699774, 0& +&.025381113, 0.021626225, 0.022905355, 0.021002666, 0.023864127, 0.018700318, 0.023563782, 0.020925621, 0.023342526, 0.01& +&8414726, 0.02679674, 0.020086828, 0.023418779, 0.019901017, 0.024445159, 0.027172204, 0.022347925, 0.021213208, 0.022065& +&569, 0.021905182, 0.019049622, 0.018384045, 0.024925822, 0.016912166, 0.018884449, 0.018999956, 0.020897608, 0.020453515& +&, 0.022620001, 0.021050018, 0.023087232, 0.015461557, 0.024608274, 0.017455474, 0.025974643, 0.012073538, 0.020602696, 0& +&.016042181, 0.024204264, 0.020611642, 0.022850399, 0.013423209, 0.017998667, 0.018790749, 0.02297833, 0.019886373, 0.024& +&24667, 0.015587602, 0.026329125, 0.018823175, 0.024512699, 0.016259041, 0.021531337, 0.015462573, 0.021065255, 0.0220716& +&92, 0.021874258, 0.019171666, 0.018411456, 0.024962473, 0.017066961, 0.019036271, 0.019101551, 0.02099365, 0.021025591, & +&0.023077181, 0.020393936, 0.022579271, 0.017389719, 0.025972828, 0.015272121, 0.02452553, 0.012273019, 0.020816413, 0.01& +&6142363, 0.02429221, 0.020647342, 0.02288803, 0.013637556, 0.018222488, 0.018866153, 0.023045791, 0.019876752, 0.0242579& +&54, 0.015589332, 0.026370948, 0.018745562, 0.024486518, 0.016396471, 0.021656763, 0.011748283, 0.01568778, 0.021129988, & +&0.022083153, 0.039709479, 0.034139217, 0.033594234, 0.043786099, 0.032140388, 0.034709089, 0.033778795, 0.036308147, 0.0& +&3857907, 0.042303629, 0.037599765, 0.040842441, 0.033112744, 0.050768816, 0.033530733, 0.048320353, 0.02809685, 0.041183& +&936, 0.031352203, 0.044061881, 0.035708562, 0.038942886, 0.029373491, 0.03564274, 0.033590705, 0.039537148, 0.035513577,& +& 0.042326808, 0.031486009, 0.050445397, 0.035627523, 0.045403218, 0.031345871, 0.038706755, 0.027947904, 0.031792789, 0.& +&036109316, 0.038100779, 0.039783511, 0.034228363, 0.033653508, 0.043809666, 0.032245802, 0.03479973, 0.033865822, 0.0363& +&82439, 0.037657344, 0.040910716, 0.038649841, 0.042399921, 0.03354354, 0.048339026, 0.033059557, 0.050825428, 0.02824488& +&8, 0.041241895, 0.031444763, 0.044070573, 0.03577371, 0.039000379, 0.029514783, 0.035742337, 0.033670534, 0.039588338, 0& +&.035563083, 0.042377819, 0.031527653, 0.0504006, 0.035653699, 0.045474, 0.031452415, 0.038767646, 0.028062446, 0.0319182& +&32, 0.036180383, 0.038161739, 0.013353389, 0.012677577, 0.011608848, 0.015735779, 0.012675402, 0.013933705, 0.010941061,& +& 0.01233034, 0.013107606, 0.014347897, 0.011998374, 0.013380244, 0.010009354, 0.015515062, 0.007056893, 0.013460422, 0.0& +&09663733, 0.015152602, 0.00595672, 0.01216105, 0.013559636, 0.014929142, 0.012357177, 0.01504347, 0.007665667, 0.0109902& +&2, 0.012576421, 0.015241941, 0.008454916, 0.015690434, 0.010948426, 0.014576099, 0.010264559, 0.013895322, 0.014066312, & +&0.009426073, 0.014226957, 0.013257573, 0.01284397, 0.011662663, 0.015731641, 0.012816427, 0.014046082, 0.011180094, 0.01& +&2531341, 0.01186359, 0.013255234, 0.013039388, 0.014277941, 0.0068148, 0.013228266, 0.009957822, 0.015421669, 0.00985601& +&8, 0.015215236, 0.0063678, 0.012361739, 0.01359085, 0.014943175, 0.01246568, 0.015100679, 0.008044759, 0.011266428, 0.01& +&2552855, 0.015199904, 0.008547236, 0.015651781, 0.010829057, 0.014458267, 0.010497009, 0.014030856, 0.013384732, 0.01413& +&4432, 0.009761871, 0.014206076, 0.017917881, 0.024041318, 0.026944002, 0.007594476, 0.024874063, 0.019982483, 0.02749956& +&1, 0.023295627, 0.021307837, 0.014413841, 0.020924083, 0.014572122, 0.027448506, -0.002299119, 0.027585273, 0.000917358,& +& 0.029183056, 0.00682083, 0.030503692, 0.011807897, 0.022570336, 0.016000917, 0.025919019, 0.014289539, 0.030658088, 0.0& +&22708315, 0.0240949, 0.010752988, 0.029645121, -0.002597964, 0.024973345, 0.006896612, -0.010736257, 0.028579762, 0.0157& +&4528, -0.001278236, 0.02085098, 0.029009918, 0.018604356, 0.017965771, 0.024421253, 0.0270802, 0.008016898, 0.025169991,& +& 0.020385453, 0.027842699, 0.023773865, 0.021010596, 0.014720016, 0.021268215, 0.014407611, 0.027658651, 0.001287882, 0.& +&027463858, -0.002134445, 0.029315174, 0.007378831, 0.030605207, 0.012477144, 0.022774369, 0.016302655, 0.026129011, 0.01& +&4709971, 0.030917091, 0.023324948, 0.02421339, 0.011032605, 0.029724696, -0.002050175, 0.025000267, 0.007067214, -0.0103& +&04166, 0.028798411, 0.016283277, -0.000614875, 0.021149182, 0.029465518, 0.01879587, 0.013216741, 0.011045378, 0.0112052& +&75, 0.014371421, 0.009302726, 0.010166693, 0.011470722, 0.01237285, 0.013006631, 0.01396955, 0.012129544, 0.013053021, 0& +&.010271672, 0.014102413, 0.008431127, 0.011787085, 0.005595473, 0.008939281, 0.009188167, 0.012893517, 0.012968544, 0.01& +&4093116, 0.006183663, 0.00805215, 0.01155843, 0.013597473, 0.01236937, 0.014486105, 0.008622474, 0.013391133, 0.01127797& +&2, 0.013770415, 0.006939736, 0.009276963, 0.011624553, 0.005310395, 0.007011622, 0.01307052, 0.01379634, 0.013322308, 0.& +&010820417, 0.011181839, 0.014341925, 0.009002485, 0.009857834, 0.011308525, 0.012207, 0.012272503, 0.013196431, 0.013082& +&301, 0.014043362, 0.008668088, 0.012024394, 0.010347569, 0.014164935, 0.005247886, 0.00852303, 0.009060409, 0.0127456, 0& +&.012940674, 0.014064053, 0.005738928, 0.00757719, 0.011462102, 0.013496757, 0.012405114, 0.014517838, 0.008609425, 0.013& +&352283, 0.011403716, 0.013891594, 0.007101314, 0.00905499, 0.011383112, 0.006521019, 0.012984757, 0.013817523, 0.0523826& +&35, 0.036658793, 0.053702425, 0.032730404, 0.038499353, 0.029707338, 0.042286172, 0.035142939, 0.057961142, 0.051524931,& +& 0.053013946, 0.047045417, 0.009631204, 0.036307148, 0.059227998, 0.032933302, 0.04960364, 0.010987396, 0.052784143, 0.0& +&23112879, 0.047992608, 0.040943841, 0.041258879, 0.018218639, 0.04812866, 0.033688477, 0.053552109, 0.040438867, 0.05863& +&225, 0.022535816, 0.059230827, 0.042247924, 0.023210525, 0.046388078, 0.025065793, 0.008680247, 0.029715659, 0.041994295& +&, 0.047202829, 0.052706907, 0.03716092, 0.053992254, 0.033093355, 0.038969212, 0.03036266, 0.042687901, 0.035645657, 0.0& +&5333244, 0.047316936, 0.058387324, 0.051834921, 0.009942995, 0.059522495, 0.033126101, 0.036269145, 0.049869546, 0.01199& +&1921, 0.053063459, 0.023700669, 0.048309667, 0.04128621, 0.041643951, 0.019168807, 0.048456215, 0.034149832, 0.053855983& +&, 0.04071171, 0.058877527, 0.022901401, 0.059599402, 0.042426469, 0.023214831, 0.046728638, 0.02575961, 0.009443276, 0.0& +&30374033, 0.04237362, 0.047502634, 0.00950627, 0.009581565, 0.01062374, 0.00990519, 0.010402475, 0.010073419, 0.00878909& +&8, 0.008150487, 0.010262723, 0.010018175, 0.008698768, 0.008215585, 0.007723185, 0.009665115, 0.008321135, 0.007503373, & +&0.004509549, 0.009928327, 0.008258763, 0.008182889, 0.004227754, 0.011185596, 0.011010789, 0.010810556, 0.01028499, 0.00& +&7322545, 0.005036885, 0.010685815, 0.01026561, 0.009471089, 0.007392668, 0.009348013, 0.008309967, 0.007830391, 0.009638& +&1, 0.00825018, 0.008420096, 0.011027978, 0.0060681, 0.010965715, 0.010702326, 0.007543795, 0.010069245, 0.010000758, 0.0& +&06160926, 0.005993458, 0.00882949, 0.005604248, 0.008800734, 0.005563328, 0.01014549, 0.010959857, 0.0101236, 0.01094186& +&4, 0.010853536, 0.010830516, 0.008809208, 0.00981946, 0.008720939, 0.009742972, 0.008166538, 0.008049166, 0.008530105, 0& +&.008412893, 0.0097301, 0.009676918, 0.008967716, 0.010838242, 0.008906704, 0.01079865, 0.010278343, 0.008876527, 0.01119& +&0751, 0.008063156, 0.007952368, 0.010223461, 0.010172133, 0.005364524, 0.00515458, 0.007117958, 0.007021538, 0.009321774& +&, 0.00978141, 0.010625161, 0.009914191, 0.010536314, 0.010228287, 0.009036673, 0.008437052, 0.008475489, 0.007950027, 0.& +&01013792, 0.009873809, 0.007732582, 0.0072908, 0.009585767, 0.008177588, 0.01000838, 0.0084146, 0.008378856, 0.00463014,& +& 0.01118822, 0.011015905, 0.010877925, 0.010380312, 0.007635927, 0.005485519, 0.010622778, 0.010182408, 0.009473123, 0.0& +&07403435, 0.009193385, 0.008074213, 0.007727739, 0.009797894, 0.008491162, 0.008519378, 0.011095376, 0.006491019, 0.0109& +&06049 /) diff --git a/DB/xtb/butanol.fh b/DB/xtb/butanol.fh new file mode 100644 index 0000000..d042492 --- /dev/null +++ b/DB/xtb/butanol.fh @@ -0,0 +1,538 @@ +!>COSMO file for butanol from xtb +real(wp), parameter :: area_butanol_xtb = 243.2738011746255, volume_butanol_xtb = 0, energy_butanol_xtb = -17.7310264478 +integer, parameter, dimension(15) :: aid_butanol_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15 /) +real(wp), parameter, dimension(15,3) :: axyz_butanol_xtb = reshape(btoa*(/ [-5.42665801946786, 0.62075250491408, 0.11112& +&549441194], [-0.76872896270369, 0.68691304005539, 0.10843609954662], [1.61233466128406, -0.95168076468262, 0.08352555228& +&435], [-3.16990162466393, -0.8935322026118, 0.08767054987538], [4.03433592688503, 0.61981107992626, 0.10479301499145], [& +&-0.77083255310376, 1.90535567268158, 1.78965899668687], [-0.76384127980421, 1.93968850571408, -1.55061095957951], [1.587& +&60790269767, -2.16962988343836, -1.59744691415424], [1.58874350588135, -2.21910386898139, 1.72780900424417], [-3.1750018& +&8957143, -2.16401684242389, -1.56069714835401], [-3.26926632166247, -2.07050978570634, 1.78945406052471], [4.11917346113& +&123, 1.8664012333854, -1.54731392810684], [4.1292964606443, 1.80861912715765, 1.79826128022524], [5.71553959238469, -0.5& +&8639987116762, 0.07860082256398], [-5.44280085993103, 1.60733205517759, -1.4232659251601] /), shape(axyz_butanol_xtb),or& +&der=(/2,1/)) +character(len=2), parameter, dimension(15) :: aelement_butanol_xtb = (/ 'o', 'c', 'c', 'c', 'c', 'h', 'h', 'h', 'h', 'h'& +&, 'h', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(735) :: sid_butanol_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& +&, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& +&, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& +&, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3& +&, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3& +&, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4& +&, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5& +&, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5& +&, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 6& +&, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7& +&, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8& +&, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9& +&, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, & +&10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, & +&11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, & +&11, 11, 11, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, & +&12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, & +&13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 14, 14, & +&14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, & +&14, 14, 14, 14, 14, 14, 14, 14, 14, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, & +&15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15 /) +real(wp), parameter, dimension(735,3) :: sxyz_butanol_xtb = reshape(btoa*(/ [-8.887839664, 0.620752505, 0.111125494], [-& +&5.426658019, 4.081934149, 0.111125494], [-5.426658019, 0.620752505, 3.572307139], [-5.426658019, 0.620752505, -3.3500561& +&5], [-3.428343866, 2.619066659, 2.109439648], [-7.424972173, 2.619066659, 2.109439648], [-7.424972173, -1.377561649, 2.1& +&09439648], [-3.428343866, 2.619066659, -1.88718866], [-7.424972173, 2.619066659, -1.88718866], [-7.424972173, -1.3775616& +&49, -1.88718866], [-4.78593918, 1.261471344, 3.451595089], [-6.067376859, 1.261471344, 3.451595089], [-4.78593918, -0.01& +&9966334, 3.451595089], [-6.067376859, -0.019966334, 3.451595089], [-4.78593918, 1.261471344, -3.2293441], [-6.067376859,& +& 1.261471344, -3.2293441], [-4.78593918, -0.019966334, -3.2293441], [-6.067376859, -0.019966334, -3.2293441], [-4.785939& +&18, 3.961222099, 0.751844334], [-6.067376859, 3.961222099, 0.751844334], [-6.067376859, -2.71971709, 0.751844334], [-4.7& +&8593918, 3.961222099, -0.529593345], [-6.067376859, 3.961222099, -0.529593345], [-6.067376859, -2.71971709, -0.529593345& +&], [-8.767127614, 1.261471344, 0.751844334], [-8.767127614, -0.019966334, 0.751844334], [-8.767127614, 1.261471344, -0.5& +&29593345], [-8.767127614, -0.019966334, -0.529593345], [-7.816330679, 3.010425164, 0.858592909], [-7.816330679, -1.76892& +&0154, 0.858592909], [-7.816330679, 3.010425164, -0.63634192], [-7.816330679, -1.768920154, -0.63634192], [-7.816330679, & +&1.368219919, 2.500798154], [-7.816330679, -0.12671491, 2.500798154], [-7.816330679, 1.368219919, -2.278547165], [-7.8163& +&30679, -0.12671491, -2.278547165], [-4.679190605, 3.010425164, 2.500798154], [-6.174125434, 3.010425164, 2.500798154], [& +&-6.174125434, -1.768920154, 2.500798154], [-6.174125434, -1.768920154, -2.278547165], [-4.057104879, 1.990305646, 2.9796& +&48941], [-6.79621116, 1.990305646, 2.979648941], [-6.79621116, -0.748800636, 2.979648941], [-4.057104879, 1.990305646, -& +&2.757397952], [-6.79621116, 1.990305646, -2.757397952], [-6.79621116, -0.748800636, -2.757397952], [-4.057104879, 3.4892& +&75951, 1.480678635], [-6.79621116, 3.489275951, 1.480678635], [-6.79621116, -2.247770941, 1.480678635], [-4.057104879, 3& +&.489275951, -1.258427647], [-6.79621116, 3.489275951, -1.258427647], [-6.79621116, -2.247770941, -1.258427647], [-8.2951& +&81466, 1.990305646, 1.480678635], [-8.295181466, -0.748800636, 1.480678635], [-8.295181466, 1.990305646, -1.258427647], & +&[-8.295181466, -0.748800636, -1.258427647], [-3.770935918, 3.660220007, 0.111125494], [-7.082380121, 3.660220007, 0.1111& +&25494], [-7.082380121, -2.418714997, 0.111125494], [-8.466125521, 2.276474607, 0.111125494], [-8.466125521, -1.034969597& +&, 0.111125494], [-3.770935918, 0.620752505, 3.150592996], [-7.082380121, 0.620752505, 3.150592996], [-3.770935918, 0.620& +&752505, -2.928342008], [-7.082380121, 0.620752505, -2.928342008], [-8.466125521, 0.620752505, 1.766847596], [-8.46612552& +&1, 0.620752505, -1.544596607], [-5.426658019, 2.276474607, 3.150592996], [-5.426658019, -1.034969597, 3.150592996], [-5.& +&426658019, -1.034969597, -2.928342008], [-5.426658019, 3.660220007, 1.766847596], [-5.426658019, 3.660220007, -1.5445966& +&07], [-0.768728963, 4.918160089, 0.1084361], [-0.768728963, 0.68691304, 4.339683149], [-0.768728963, 0.68691304, -4.1228& +&1095], [1.67418266, 3.129824663, 2.551347723], [-3.211640586, 3.129824663, 2.551347723], [1.67418266, 3.129824663, -2.33& +&4475523], [-3.211640586, 3.129824663, -2.334475523], [0.014541023, 1.470183026, 4.192114325], [-1.551998949, 1.470183026& +&, 4.192114325], [0.014541023, -0.096356946, 4.192114325], [-1.551998949, -0.096356946, 4.192114325], [0.014541023, 1.470& +&183026, -3.975242126], [-1.551998949, 1.470183026, -3.975242126], [0.014541023, -0.096356946, -3.975242126], [-1.5519989& +&49, -0.096356946, -3.975242126], [0.014541023, 4.770591266, 0.891706085], [-1.551998949, 4.770591266, 0.891706085], [0.0& +&14541023, 4.770591266, -0.674833886], [-1.551998949, 4.770591266, -0.674833886], [2.152613061, 3.608255064, 1.022204753]& +&, [-3.690070987, 3.608255064, 1.022204753], [2.152613061, 3.608255064, -0.805332554], [-3.690070987, 3.608255064, -0.805& +&332554], [-3.690070987, 1.600681694, 3.029778123], [-3.690070987, 1.600681694, -2.812905924], [0.145039691, 3.608255064,& +& 3.029778123], [-1.682497617, 3.608255064, 3.029778123], [0.145039691, 3.608255064, -2.812905924], [-1.682497617, 3.6082& +&55064, -2.812905924], [0.905530953, 2.361172955, 3.615166637], [-2.442988878, 2.361172955, 3.615166637], [0.905530953, -& +&0.987346875, 3.615166637], [-2.442988878, -0.987346875, 3.615166637], [0.905530953, 2.361172955, -3.398294438], [-2.4429& +&88878, 2.361172955, -3.398294438], [0.905530953, -0.987346875, -3.398294438], [-2.442988878, -0.987346875, -3.398294438]& +&, [0.905530953, 4.193643578, 1.782696015], [-2.442988878, 4.193643578, 1.782696015], [0.905530953, 4.193643578, -1.56582& +&3816], [-2.442988878, 4.193643578, -1.565823816], [1.255368579, 4.402620339, 0.1084361], [-2.792826504, 4.402620339, 0.1& +&084361], [1.255368579, 0.68691304, 3.824143399], [-2.792826504, 0.68691304, 3.824143399], [1.255368579, 0.68691304, -3.6& +&072712], [-2.792826504, 0.68691304, -3.6072712], [-0.768728963, 2.711010582, 3.824143399], [-0.768728963, -1.337184502, & +&3.824143399], [-0.768728963, 2.711010582, -3.6072712], [-0.768728963, -1.337184502, -3.6072712], [-0.768728963, 4.402620& +&339, 2.132533641], [-0.768728963, 4.402620339, -1.915661442], [1.612334661, -5.182927814, 0.083525552], [1.612334661, -0& +&.951680765, 4.314772602], [1.612334661, -0.951680765, -4.147721497], [4.055246284, -3.394592388, 2.526437175], [-0.83057& +&6962, -3.394592388, 2.526437175], [4.055246284, -3.394592388, -2.359386071], [-0.830576962, -3.394592388, -2.359386071],& +& [2.395604647, -0.168410779, 4.167203778], [0.829064675, -0.168410779, 4.167203778], [2.395604647, -1.734950751, 4.16720& +&3778], [0.829064675, -1.734950751, 4.167203778], [2.395604647, -0.168410779, -4.000152674], [0.829064675, -0.168410779, & +&-4.000152674], [2.395604647, -1.734950751, -4.000152674], [0.829064675, -1.734950751, -4.000152674], [2.395604647, -5.03& +&535899, 0.866795538], [0.829064675, -5.03535899, 0.866795538], [2.395604647, -5.03535899, -0.699744434], [0.829064675, -& +&5.03535899, -0.699744434], [4.533676685, -3.873022789, 0.997294206], [-1.309007363, -3.873022789, 0.997294206], [4.53367& +&6685, -3.873022789, -0.830243102], [-1.309007363, -3.873022789, -0.830243102], [4.533676685, -1.865449419, 3.004867576],& +& [4.533676685, -1.865449419, -2.837816472], [2.526103315, -3.873022789, 3.004867576], [0.698566007, -3.873022789, 3.0048& +&67576], [2.526103315, -3.873022789, -2.837816472], [0.698566007, -3.873022789, -2.837816472], [3.286594577, 0.722579151,& +& 3.59025609], [-0.061925254, 0.722579151, 3.59025609], [3.286594577, -2.62594068, 3.59025609], [-0.061925254, -2.6259406& +&8, 3.59025609], [3.286594577, 0.722579151, -3.423204986], [-0.061925254, 0.722579151, -3.423204986], [3.286594577, -2.62& +&594068, -3.423204986], [-0.061925254, -2.62594068, -3.423204986], [3.286594577, -4.458411303, 1.757785468], [-0.06192525& +&4, -4.458411303, 1.757785468], [3.286594577, -4.458411303, -1.590734363], [-0.061925254, -4.458411303, -1.590734363], [5& +&.119065199, -2.62594068, 1.757785468], [5.119065199, -2.62594068, -1.590734363], [3.636432203, -4.667388064, 0.083525552& +&], [-0.41176288, -4.667388064, 0.083525552], [5.328041961, -2.975778306, 0.083525552], [3.636432203, -0.951680765, 3.799& +&232852], [-0.41176288, -0.951680765, 3.799232852], [3.636432203, -0.951680765, -3.632181747], [-0.41176288, -0.951680765& +&, -3.632181747], [1.612334661, 1.072416777, 3.799232852], [1.612334661, -2.975778306, 3.799232852], [1.612334661, 1.0724& +&16777, -3.632181747], [1.612334661, -2.975778306, -3.632181747], [1.612334661, -4.667388064, 2.107623094], [1.612334661,& +& -4.667388064, -1.940571989], [-3.169901625, 3.337714847, 0.08767055], [-3.169901625, -5.124779252, 0.08767055], [-3.169& +&901625, -0.893532203, 4.318917599], [-3.169901625, -0.893532203, -4.1435765], [-0.726990002, -3.336443826, 2.530582173],& +& [-5.612813248, -3.336443826, 2.530582173], [-0.726990002, -3.336443826, -2.355241073], [-5.612813248, -3.336443826, -2.& +&355241073], [-2.386631639, -0.110262217, 4.171348776], [-3.953171611, -0.110262217, 4.171348776], [-2.386631639, -1.6768& +&02188, 4.171348776], [-3.953171611, -1.676802188, 4.171348776], [-2.386631639, -0.110262217, -3.996007676], [-3.95317161& +&1, -0.110262217, -3.996007676], [-2.386631639, -1.676802188, -3.996007676], [-3.953171611, -1.676802188, -3.996007676], & +&[-3.953171611, 3.190146023, 0.870940536], [-2.386631639, -4.977210428, 0.870940536], [-3.953171611, -4.977210428, 0.8709& +&40536], [-3.953171611, 3.190146023, -0.695599436], [-2.386631639, -4.977210428, -0.695599436], [-3.953171611, -4.9772104& +&28, -0.695599436], [-7.25357985, -1.676802188, 0.870940536], [-7.25357985, -1.676802188, -0.695599436], [-0.248559601, -& +&3.814874226, 1.001439204], [-6.091243648, -3.814874226, 1.001439204], [-0.248559601, -3.814874226, -0.826098104], [-6.09& +&1243648, -3.814874226, -0.826098104], [-6.091243648, 0.020236451, 3.009012574], [-6.091243648, -1.807300857, 3.009012574& +&], [-6.091243648, 0.020236451, -2.833671474], [-6.091243648, -1.807300857, -2.833671474], [-4.083670279, 2.027809821, 3.& +&009012574], [-2.256132971, -3.814874226, 3.009012574], [-4.083670279, -3.814874226, 3.009012574], [-4.083670279, 2.02780& +&9821, -2.833671474], [-2.256132971, -3.814874226, -2.833671474], [-4.083670279, -3.814874226, -2.833671474], [-1.4956417& +&09, 0.780727713, 3.594401088], [-4.84416154, 0.780727713, 3.594401088], [-1.495641709, -2.567792118, 3.594401088], [-4.8& +&4416154, -2.567792118, 3.594401088], [-1.495641709, 0.780727713, -3.419059988], [-4.84416154, 0.780727713, -3.419059988]& +&, [-1.495641709, -2.567792118, -3.419059988], [-4.84416154, -2.567792118, -3.419059988], [-1.495641709, -4.40026274, 1.7& +&61930465], [-4.84416154, -4.40026274, 1.761930465], [-1.495641709, -4.40026274, -1.586589365], [-4.84416154, -4.40026274& +&, -1.586589365], [-6.676632162, -2.567792118, 1.761930465], [-6.676632162, -2.567792118, -1.586589365], [-1.145804083, -& +&4.609239502, 0.08767055], [-5.193999166, -4.609239502, 0.08767055], [-6.885608924, -2.917629744, 0.08767055], [-1.145804& +&083, -0.893532203, 3.803377849], [-5.193999166, -0.893532203, 3.803377849], [-1.145804083, -0.893532203, -3.62803675], [& +&-5.193999166, -0.893532203, -3.62803675], [-6.885608924, -0.893532203, 2.111768092], [-6.885608924, -0.893532203, -1.936& +&426992], [-3.169901625, 1.130565339, 3.803377849], [-3.169901625, -2.917629744, 3.803377849], [-3.169901625, 1.130565339& +&, -3.62803675], [-3.169901625, -2.917629744, -3.62803675], [-3.169901625, 2.822175097, 2.111768092], [-3.169901625, -4.6& +&09239502, 2.111768092], [-3.169901625, 2.822175097, -1.936426992], [-3.169901625, -4.609239502, -1.936426992], [8.265582& +&976, 0.61981108, 0.104793015], 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0.001635595, 0.000558432& +&, 0.000479496, 0.001947189, 0.001906898, 5.814e-05, 2.2742e-05, 9.5e-08, 0.001509474, 0.001192489, 0.001856942, 0.001603& +&483, 0.000595838, 0.000218088, 0.002002898, 0.002013172, 0.002031961, 0.002026383, 0.000551838, 0.000396587, 0.00202028,& +& 0.001985329, 0.001378346, 0.000963719, 0.001146865, 0.000922063, 0.000108565, 0.001896364, 0.00171921, 0.000438896, 0.0& +&01989366, 0.000420673, 0.002022941, 0.001260132, 0.001894721, 0.001992691, 0.001903496, 0.001919702, 0.001905504, 0.0017& +&4224, 0.001666629, 0.001849255, 0.001797731, 0.000402108, 0.000324247, 6.1631e-05, 0.001415391, 0.001069131, 7.989e-06, & +&0.001843116, 0.001568696, 0.000696402, 0.00032583, 0.001924603, 0.00193786, 0.001968803, 0.001955343, 0.000689218, 0.000& +&503156, 0.001967867, 0.001934085, 0.001349946, 0.000895935, 0.000991352, 0.000747408, 8.5662e-05, 0.001893451, 0.0017223& +&65, 0.000486811, 0.001899685, 0.000556147, 0.001986156, 0.001973294, 0.001334682, 0.002019425, 0.002020958, 5.34e-06, 2.& +&0558e-05, 0.001842043, 0.0003725, 0.001867486, 0.000394971, 0.001761793, 0.001957219, 0.001780097, 0.001964559, 0.002016& +&431, 0.002016617, 0.00048224, 0.001759579, 0.000566462, 0.001820426, 0.001243128, 0.001326419, 0.001107754, 0.001228566,& +& 0.001956049, 0.001968587, 0.000549793, 0.002027368, 0.000599377, 0.002028458, 0.002025125, 0.000529032, 0.001976425, 0.& +&000265026, 0.000352182, 0.001844738, 0.001881954, 1.8173e-05, 4.2717e-05, 0.000884918, 0.000949222, 0.00165692, 0.014549& +&575, 0.012742801, 0.013479604, 0.012535252, 0.011001749, 0.013409678, 0.013370565, 0.012516046, 0.012990017, 0.015762382& +&, 0.015552031, 0.01383446, 0.013667533, 0.000287448, 0.014827591, 0.004242511, 0.011137415, 0.01219682, 0.015546732, 0.0& +&15359071, 0.014428683, 0.012420094, 0.005630103, 0.01463804, 0.013103072, 0.013096855, 0.012691515, 0.013627461, 0.01279& +&5986, 0.012537021, 0.014964991, 0.007002123, 0.007316704, 0.013218562, 0.013078811, 0.015234451, 0.014671501, 0.00798964& +&8, 0.01586414, 0.015607275, 0.015306117, 0.013148336, 0.012473446, 0.015378965, 0.014385192, 0.014951186, 0.004710167, 0& +&.012643974 /) +real(wp), parameter, dimension(735) :: spot_butanol_xtb = (/ -0.065507646, -0.009397893, -0.083966388, 0.071798008, -0.0& +&52954877, -0.074935143, -0.08688611, 0.06322536, 0.04374479, -0.041874559, -0.078997782, -0.087089744, -0.075307975, -0.& +&086992584, 0.103116764, 0.096988963, 0.042549955, 0.032813075, -0.028602949, -0.03363621, -0.061780637, 0.018067606, 0.0& +&13359257, -0.05170312, -0.069758989, -0.07763964, -0.047165415, -0.060197664, -0.053269262, -0.080360908, -0.012186913, & +&-0.065434643, -0.086337702, -0.09044904, 0.018108924, -0.01852218, -0.066136736, -0.073221099, -0.077274289, -0.02723914& +&2, -0.069240679, -0.084882721, -0.088441093, 0.104406045, 0.092326612, -0.008933936, -0.044944421, -0.057147213, -0.0770& +&24015, 0.049173725, 0.038411626, -0.051900198, -0.073376827, -0.085797537, -0.012869109, -0.052277964, -0.009259224, -0.& +&023098788, -0.069414475, -0.047913955, -0.074145239, -0.065067461, -0.090692848, 0.054358235, 0.032364145, -0.084416883,& +& -0.030098999, -0.079471926, -0.074970889, 0.003688372, -0.055634302, 0.076430079, 0.009255157, -0.00447362, 0.023955326& +&, 0.006828196, -0.033514576, 0.017174217, 0.051403, 0.000658943, -0.009248711, -0.001386863, -0.009302987, 0.023524653, & +&0.030930515, 0.018945315, 0.024396866, 0.007709088, 0.003305898, 0.013228414, 0.013264123, 0.006159951, -0.030383018, 0.& +&009978466, 0.022866433, -0.062940505, 0.077474345, 0.006759088, -0.004074075, 0.025301019, 0.032942726, 0.004977936, -0.& +&019634967, 0.00345604, -0.009837086, 0.021513559, 0.041619302, 0.017539929, 0.026449614, 0.007290371, -0.009370599, 0.01& +&6260706, 0.024440381, 0.009212742, 0.002199992, 0.000705031, -0.028837281, 0.015227806, 0.036428081, 0.001454726, 7.3895& +&e-05, 0.031176731, 0.020351252, 0.004066552, 0.022331262, 0.01174154, 0.003130734, 0.015222406, 0.007821163, 0.012134843& +&, 0.011408802, 0.02105334, 0.002202933, 0.000415349, 0.005913486, 0.005036529, 0.012527431, 0.016318804, 0.015105129, 0.& +&018150377, 0.010778277, 0.011883614, 0.011986987, 0.013450622, 0.007922792, 0.01632153, 0.009119853, 0.019554972, 0.0042& +&70111, 0.008757859, 0.011874097, 0.012561302, 0.017103275, 0.019818564, 0.005035132, 0.00047917, 0.007797426, 0.00786359& +&6, 0.012527313, 0.022706881, 0.014052626, 0.020356806, 0.009860548, 0.012296388, 0.012305657, 0.016625456, 0.007115854, & +&0.009419791, 0.00945404, 0.013594529, 0.010049298, 0.003271309, -0.000449642, 0.010150837, 0.019496499, 0.001684801, 0.0& +&10885991, 0.014924006, 0.019674447, 0.012365026, 0.016111931, -0.008955384, 0.006596582, -0.020316816, 0.024162349, 0.01& +&2223908, -0.029684994, 0.021209833, -0.008551756, -0.017422955, -0.040294, -0.006015661, -0.022108354, 0.027217721, 0.03& +&2587813, 0.021984575, 0.018332286, -0.046989011, 0.009360794, 0.000322792, 0.025283738, 0.011742091, 0.003320692, -0.101& +&782402, -0.081037182, 0.014984742, -0.030620763, 0.017920715, -0.022931154, -0.110963033, -0.062918743, 0.033525125, -0.& +&011594208, -0.068362726, 0.008257701, -0.004572666, 0.102148852, 0.019168315, 0.010271408, -0.00862231, -0.076192323, 0.& +&005168955, -0.025227919, 0.030445733, 0.073586775, 0.021497927, 0.006874959, 0.011728738, -0.010503333, 0.016936831, -0.& +&001716343, -0.062241428, -0.036924959, 0.01397874, -0.010888404, -0.05323345, -0.003297845, -0.056057351, 0.021680403, 0& +&.01739567, -0.119808508, -0.045855752, -0.036848508, -0.001591993, 0.044490091, 0.01869253, -0.040162475, 0.005010567, 0& +&.051600455, 0.012230278, 0.01077888, 0.009438315, 0.007982703, 0.005677638, 0.012430134, 0.009648883, 0.006784756, 0.008& +&412913, 0.012381368, 0.017494877, 0.010957666, 0.00875178, 0.006380054, 0.005071095, 0.003182036, 0.014222476, 0.0147385& +&16, 0.010434567, 0.011266869, 0.00925142, 0.00855648, 0.007808834, 0.010679076, 0.01063306, 0.008850527, 0.008923053, 0.& +&012008459, 0.009583296, 0.012719981, 0.008226126, 0.007133239, 0.013333802, 0.009218987, 0.012664959, 0.01434159, 0.0083& +&22964, 0.007788525, 0.0110607, 0.010522786, 0.012464189, 0.01033811, 0.005514452, 0.01708991, 0.017681492, 0.009335895, & +&0.010696974, 0.006439449, 0.005561979, 0.004284946, 0.014828909, 0.016746313, 0.009469996, 0.013977868, 0.009773245, 0.0& +&07684139, 0.008382774, 0.012194116, 0.013380802, 0.010349702, 0.008111369, 0.011569355, 0.009634186, 0.01319149, 0.00899& +&7865, 0.008522496, 0.011364157, 0.008177095, 0.015560449, 0.007262663, 0.001374404, 0.011127885, 0.012847207, 0.00888023& +&9, 0.01063281, 0.011771125, 0.004039412, 0.018328183, 0.009998427, 0.010429757, 0.007545541, 0.014729208, 0.010790734, 0& +&.006090831, -0.000862689, 0.007392531, -0.010176168, 0.002199735, -0.003165217, 0.0008202, -0.004680133, 0.006863513, 0.& +&002579421, 0.00862118, 0.004944555, 0.008620545, -0.012532156, 0.008501406, -0.010149162, 0.006306499, -0.017871761, 0.0& +&03349267, -0.022159822, 0.004766417, -0.000996221, 0.005137559, -0.006526538, 0.001588277, -0.010652928, 0.007399864, -0& +&.002981478, 0.007563929, -0.02376805, 0.008988811, -0.002650316, -0.026637535, 0.004092557, -0.011224666, 0.004447097, 0& +&.001110014, -0.002495781, 0.003590975, 0.022672446, 0.029821811, 0.024206171, 0.037337249, 0.028286702, 0.032380095, 0.0& +&27127532, 0.03133757, 0.019900852, 0.020925443, 0.023665917, 0.025932754, 0.016259137, 0.02228391, 0.021080036, 0.034670& +&566, 0.023113941, 0.042632343, 0.020228024, 0.040587353, 0.027230478, 0.031353331, 0.026408614, 0.035348536, 0.023148767& +&, 0.032810582, 0.024244419, 0.030952079, 0.020807861, 0.045319388, 0.020529674, 0.025883581, 0.035587029, 0.024855878, 0& +&.03684668, 0.018073497, 0.030034577, 0.027153262, 0.02737645, 0.017479896, 0.0185571, 0.016523435, 0.020755507, 0.017157& +&519, 0.018867417, 0.018102373, 0.019515095, 0.016410639, 0.017561058, 0.017346682, 0.018428219, 0.013294398, 0.019196851& +&, 0.015252394, 0.020645287, 0.012905645, 0.020533069, 0.015361008, 0.021531609, 0.018104239, 0.019452867, 0.014412478, 0& +&.018760267, 0.017421277, 0.020295412, 0.017074732, 0.019567801, 0.014298569, 0.02217119, 0.015774822, 0.018991162, 0.012& +&347803, 0.016171419, 0.02043147, 0.022080317, 0.016477613, 0.018952878, 0.018449333, 0.013885661, 0.008514356, 0.0111956& +&61, 0.012100526, 0.007491276, 0.007143494, 0.00957762, 0.009376334, 0.01323586, 0.013701372, 0.013784874, 0.014541301, 0& +&.011450039, 0.013990691, 0.011110501, 0.01532683, 0.005976268, 0.006006557, 0.009317886, 0.010003327, 0.011804566, 0.011& +&940638, 0.005495408, 0.004878025, 0.010539501, 0.010527632, 0.012372956, 0.013156929, 0.009754675, 0.012743985, 0.012656& +&682, 0.014479355, 0.009358107, 0.008488409, 0.008067528, 0.004962673, 0.010872923, 0.012759177, 0.01348057, 0.020489106,& +& 0.020972618, 0.007407299, 0.023190369, 0.020676865, 0.020421188, 0.017277991, 0.015945, 0.010349198, 0.015979266, 0.011& +&362743, -0.015790216, 0.021818439, -0.004242614, 0.021412827, 0.001346941, 0.024396909, 0.009341426, 0.023010585, 0.0067& +&41038, 0.01781864, 0.0134075, 0.025490861, 0.020649568, 0.020572282, 0.012782243, 0.018567473, 0.009175227, 0.023317566,& +& -0.00155962, 0.019127541, 0.005145094, -0.010984123, 0.023047359, 0.014385184, -0.003827093, 0.025686098, 0.017154727, & +&0.014706265, 0.007304526, -0.009442585, 0.009374227, -0.013187366, -0.008522515, -0.018640116, -0.002586627, -0.01040919& +&1, 0.008793018, 0.002412129, 0.011983754, 0.004870133, -0.048317719, 0.01414686, -0.014612482, -0.014768772, 0.001836925& +&, -0.044502031, 0.007215132, -0.025789826, 0.004432493, -0.003029408, -0.007422392, -0.035416707, 0.003881313, -0.011699& +&113, 0.009645426, -0.004320997, 0.01269201, -0.027512177, 0.014107113, -0.00448151, -0.030036016, 0.000517368, -0.023559& +&656, -0.047738024, -0.021239808, -0.00201319, 0.003549806, 0.015208607, 0.016789217, 0.016432845, 0.018073016, 0.0171156& +&24, 0.017574859, 0.015769049, 0.01594685, 0.014110025, 0.013952526, 0.015959737, 0.016209298, 0.013513431, 0.012895725, & +&0.011483958, 0.01517456, 0.01629502, 0.015915013, 0.017495427, 0.014531205, 0.013943584, 0.017388543, 0.018019289, 0.017& +&029105, 0.018172302, 0.014159434, 0.013685813, 0.016412077, 0.017311626, 0.015162077, 0.016899049, 0.014756085, 0.014925& +&021, 0.013370037, 0.016035698, 0.016827135, 0.014427847, 0.017846428, 0.013672998, 0.017212913, 0.011718214, 0.009961754& +&, 0.012320502, 0.009877936, 0.011031888, 0.010044172, 0.009725204, 0.008458837, 0.012192894, 0.011526185, 0.011616381, 0& +&.010844918, 0.010914678, 0.012141867, 0.009221186, 0.011000609, 0.011759127, 0.007932623, 0.010418515, 0.004474732, 0.01& +&2150518, 0.011289056, 0.011895394, 0.010024896, 0.009119515, 0.005659559, 0.01242573, 0.010948534, 0.011895783, 0.007711& +&973, 0.012034391, 0.01008385, 0.011090435, 0.011007714, 0.008005885, 0.011073016, 0.011360359, 0.007316771, 0.012010612,& +& 0.014490715, 0.011792506, 0.013222366, 0.014428937, 0.009243771, 0.011857088, 0.012579273, 0.009930149, 0.01303543, 0.0& +&10507337, 0.013867735, 0.014498615, 0.01422461, 0.01483706, 0.014277891, 0.014700218, 0.012195944, 0.012971555, 0.013711& +&05, 0.014394464, 0.011342344, 0.013070643, 0.011566486, 0.013507258, 0.013086307, 0.013968782, 0.012669849, 0.014142721,& +& 0.013515886, 0.014892202, 0.014001224, 0.013021506, 0.014816739, 0.01123075, 0.013297203, 0.01361098, 0.014541614, 0.00& +&851686, 0.011099904, 0.010716862, 0.012051146, -0.001896813, 0.057356216, 0.082453002, 0.083543314, 0.072191507, 0.02814& +&1708, 0.087087763, 0.083430092, 0.07852538, 0.07416312, 0.044793008, 0.041418077, 0.068966565, 0.065743956, -0.011099391& +&, 0.028756964, 0.007177095, 0.036258954, 0.02130312, 0.06898177, 0.054700356, 0.082219926, 0.066709992, 0.071208896, 0.0& +&52015501, 0.086824711, 0.083025336, 0.037967599, 0.088275422, 0.080672806, 0.068943838, 0.057571125, 0.02158834, 0.01368& +&7206, 0.078518873, 0.071380312, 0.073902033, 0.054424264, 0.017753478, 0.058100384, 0.049034324, 0.028274159, 0.08276292& +&6, 0.07199399, 0.044193855, 0.087980335, 0.063071854, 0.011321929, 0.079799484 /) diff --git a/DB/xtb/butanone.fh b/DB/xtb/butanone.fh new file mode 100644 index 0000000..2dec538 --- /dev/null +++ b/DB/xtb/butanone.fh @@ -0,0 +1,474 @@ +!>COSMO file for butanone from xtb +real(wp), parameter :: area_butanone_xtb = 228.0320875156694, volume_butanone_xtb = 0, energy_butanone_xtb = -16.7075646717 +integer, parameter, dimension(13) :: aid_butanone_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13 /) +real(wp), parameter, dimension(13,3) :: axyz_butanone_xtb = reshape(btoa*(/ [1.15007199003055, -3.15796682264519, -0.024& +&28180379512], [-1.1015852148982, 0.76185717235448, 0.01197910104707], [1.25367669605272, -0.84963629877163, -0.005537810& +&38768], [-3.55917765053313, -0.73004258344973, -0.00562110271327], [3.741300728988, 0.53146373861971, -0.0001684856784],& +& [-0.98071615173328, 2.00472124476679, 1.67253462247005], [-0.97988852613789, 2.04335598107131, -1.61881190306756], [-5.& +&17843097330956, 0.55485382378774, 0.00763148523218], [-3.69108072625504, -1.95979083237822, 1.65095142773447], [-3.68943& +&267284629, -1.9230629420804, -1.68900346407226], [3.85709278024628, 1.76376341282741, 1.66058719369096], [5.315700100433& +&31, -0.80060812012333, 0.002463341056], [3.86246961996258, 1.76109222602105, -1.66272260151642] /), shape(axyz_butanone_& +&xtb),order=(/2,1/)) +character(len=2), parameter, dimension(13) :: aelement_butanone_xtb = (/ 'o', 'c', 'c', 'c', 'c', 'h', 'h', 'h', 'h', 'h& +&', 'h', 'h', 'h' /) +integer, parameter, dimension(646) :: sid_butanone_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & +&1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & +&1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & +&2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, & +&3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, & +&4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, & +&4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, & +&5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, & +&5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, & +&6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, & +&7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, & +&8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, & +&9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10& +&, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 11, 11& +&, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11& +&, 11, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12& +&, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13& +&, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13 /) +real(wp), parameter, dimension(646,3) :: sxyz_butanone_xtb = reshape(btoa*(/ [4.611253634, -3.157966823, -0.024281804], & +&[1.15007199, -6.619148467, -0.024281804], [1.15007199, -3.157966823, 3.43689984], [1.15007199, -3.157966823, -3.48546344& +&8], [3.148386144, -5.156280977, 1.97403235], [-0.848242164, -5.156280977, 1.97403235], [3.148386144, -5.156280977, -2.02& +&2595958], [-0.848242164, -5.156280977, -2.022595958], [1.790790829, -2.517247984, 3.316187791], [0.509353151, -2.5172479& +&84, 3.316187791], [1.790790829, -3.798685662, 3.316187791], [0.509353151, -3.798685662, 3.316187791], [1.790790829, -2.5& +&17247984, -3.364751398], [0.509353151, -2.517247984, -3.364751398], [1.790790829, -3.798685662, -3.364751398], [0.509353& +&151, -3.798685662, -3.364751398], [1.790790829, -6.498436417, 0.616437035], [0.509353151, -6.498436417, 0.616437035], [1& +&.790790829, -6.498436417, -0.665000643], [0.509353151, -6.498436417, -0.665000643], [4.490541585, -3.798685662, 0.616437& +&035], [-2.190397605, -3.798685662, 0.616437035], [4.490541585, -3.798685662, -0.665000643], [-2.190397605, -3.798685662,& +& -0.665000643], [3.539744649, -5.547639482, 0.723185611], [-1.239600669, -5.547639482, 0.723185611], [3.539744649, -5.54& +&7639482, -0.771749218], [-1.239600669, -5.547639482, -0.771749218], [3.539744649, -3.905434237, 2.365390856], [-1.239600& +&669, -3.905434237, 2.365390856], [3.539744649, -3.905434237, -2.413954463], [-1.239600669, -3.905434237, -2.413954463], & +&[1.897539404, -5.547639482, 2.365390856], [0.402604576, -5.547639482, 2.365390856], [1.897539404, -5.547639482, -2.41395& +&4463], [0.402604576, -5.547639482, -2.413954463], [2.519625131, -4.527519964, 2.844241643], [-0.219481151, -4.527519964,& +& 2.844241643], [2.519625131, -4.527519964, -2.89280525], [-0.219481151, -4.527519964, -2.89280525], [2.519625131, -6.026& +&490269, 1.345271337], [-0.219481151, -6.026490269, 1.345271337], [2.519625131, -6.026490269, -1.393834945], [-0.21948115& +&1, -6.026490269, -1.393834945], [4.018595436, -4.527519964, 1.345271337], [-1.718451456, -4.527519964, 1.345271337], [4.& +&018595436, -4.527519964, -1.393834945], [-1.718451456, -4.527519964, -1.393834945], [2.805794092, -6.197434325, -0.02428& +&1804], [-0.505650112, -6.197434325, -0.024281804], [4.189539492, -4.813688924, -0.024281804], [-1.889395512, -4.81368892& +&4, -0.024281804], [2.805794092, -3.157966823, 3.015185698], [-0.505650112, -3.157966823, 3.015185698], [2.805794092, -3.& +&157966823, -3.063749306], [-0.505650112, -3.157966823, -3.063749306], [4.189539492, -3.157966823, 1.631440298], [4.18953& +&9492, -3.157966823, -1.680003905], [1.15007199, -4.813688924, 3.015185698], [1.15007199, -4.813688924, -3.063749306], [1& +&.15007199, -6.197434325, 1.631440298], [1.15007199, -6.197434325, -1.680003905], [-1.101585215, 4.993104222, 0.011979101& +&], [-1.101585215, 0.761857172, 4.24322615], [-1.101585215, 0.761857172, -4.219267948], [1.341326408, 3.204768795, 2.4548& +&90724], [-3.544496838, 3.204768795, 2.454890724], [1.341326408, 3.204768795, -2.430932522], [-3.544496838, 3.204768795, & +&-2.430932522], [-0.318315229, 1.545127158, 4.095657327], [-1.884855201, 1.545127158, 4.095657327], [-0.318315229, -0.021& +&412814, 4.095657327], [-1.884855201, -0.021412814, 4.095657327], [-0.318315229, 1.545127158, -4.071699125], [-1.88485520& +&1, 1.545127158, -4.071699125], [-0.318315229, -0.021412814, -4.071699125], [-1.884855201, -0.021412814, -4.071699125], [& +&-0.318315229, 4.845535398, 0.795249087], [-1.884855201, 4.845535398, 0.795249087], [-0.318315229, 4.845535398, -0.771290& +&885], [-1.884855201, 4.845535398, -0.771290885], [1.819756809, 3.683199196, 0.925747755], [-4.022927239, 3.683199196, 0.& +&925747755], [1.819756809, 3.683199196, -0.901789553], [-4.022927239, 3.683199196, -0.901789553], [-4.022927239, 1.675625& +&826, 2.933321125], [-4.022927239, 1.675625826, -2.909362923], [-0.187816561, 3.683199196, 2.933321125], [-2.015353869, 3& +&.683199196, 2.933321125], [-0.187816561, -2.159484851, 2.933321125], [-0.187816561, 3.683199196, -2.909362923], [-2.0153& +&53869, 3.683199196, -2.909362923], [0.5726747, 2.436117088, 3.518709639], [-2.77584513, 2.436117088, 3.518709639], [0.57& +&26747, -0.912402743, 3.518709639], [-2.77584513, -0.912402743, 3.518709639], [0.5726747, 2.436117088, -3.494751437], [-2& +&.77584513, 2.436117088, -3.494751437], [0.5726747, -0.912402743, -3.494751437], [-2.77584513, -0.912402743, -3.494751437& +&], [0.5726747, 4.26858771, 1.686239016], [-2.77584513, 4.26858771, 1.686239016], [0.5726747, 4.26858771, -1.662280814], & +&[-2.77584513, 4.26858771, -1.662280814], [-4.608315753, 2.436117088, 1.686239016], [-4.608315753, 2.436117088, -1.662280& +&814], [0.922512327, 4.477564472, 0.011979101], [-3.125682757, 4.477564472, 0.011979101], [-4.817292514, 2.785954714, 0.0& +&11979101], [0.922512327, 0.761857172, 3.7276864], [-3.125682757, 0.761857172, 3.7276864], [0.922512327, 0.761857172, -3.& +&703728198], [-3.125682757, 0.761857172, -3.703728198], [-1.101585215, 2.785954714, 3.7276864], [-1.101585215, -1.2622403& +&69, 3.7276864], [-1.101585215, 2.785954714, -3.703728198], [-1.101585215, -1.262240369, -3.703728198], [-1.101585215, 4.& +&477564472, 2.036076643], [-1.101585215, 4.477564472, -2.012118441], [1.253676696, -0.849636299, 4.225709239], [1.2536766& +&96, -0.849636299, -4.23678486], [3.696588319, -3.292547922, 2.437373813], [-1.189234927, -3.292547922, 2.437373813], [3.& +&696588319, -3.292547922, -2.448449433], [-1.189234927, -3.292547922, -2.448449433], [2.036946682, -0.066366313, 4.078140& +&415], [0.47040671, -0.066366313, 4.078140415], [2.036946682, -1.632906285, 4.078140415], [0.47040671, -1.632906285, 4.07& +&8140415], [2.036946682, -0.066366313, -4.089216036], [0.47040671, -0.066366313, -4.089216036], [2.036946682, -1.63290628& +&5, -4.089216036], [0.47040671, -1.632906285, -4.089216036], [4.17501872, -3.770978323, 0.908230844], [4.17501872, -3.770& +&978323, -0.919306464], [4.17501872, -1.763404953, 2.915804213], [4.17501872, -1.763404953, -2.926879834], [2.16744535, -& +&3.770978323, 2.915804213], [0.339908042, -3.770978323, 2.915804213], [2.16744535, 2.071705725, -2.926879834], [2.1674453& +&5, -3.770978323, -2.926879834], [0.339908042, -3.770978323, -2.926879834], [2.927936611, 0.824623617, 3.501192727], [-0.& +&420583219, 0.824623617, 3.501192727], [2.927936611, -2.523896214, 3.501192727], [-0.420583219, -2.523896214, 3.501192727& +&], [2.927936611, 0.824623617, -3.512268348], [-0.420583219, 0.824623617, -3.512268348], [2.927936611, -2.523896214, -3.5& +&12268348], [-0.420583219, -2.523896214, -3.512268348], [4.760407234, -2.523896214, 1.668722105], [4.760407234, -2.523896& +&214, -1.679797726], [3.277774238, -0.849636299, 3.710169489], [-0.770420846, -0.849636299, 3.710169489], [3.277774238, -& +&0.849636299, -3.72124511], [-0.770420846, -0.849636299, -3.72124511], [1.253676696, 1.174461243, 3.710169489], [1.253676& +&696, -2.87373384, 3.710169489], [1.253676696, 1.174461243, -3.72124511], [1.253676696, -2.87373384, -3.72124511], [1.253& +&676696, 2.866071001, 2.018559731], [1.253676696, 2.866071001, -2.029635352], [-7.7904247, -0.730042583, -0.005621103], [& +&-3.559177651, 3.501204466, -0.005621103], [-3.559177651, -4.961289633, -0.005621103], [-3.559177651, -0.730042583, 4.225& +&625947], [-3.559177651, -0.730042583, -4.236868152], [-6.002089274, 1.71286904, 2.43729052], [-1.116266028, -3.172954206& +&, 2.43729052], [-6.002089274, -3.172954206, 2.43729052], [-6.002089274, 1.71286904, -2.448532726], [-1.116266028, -3.172& +&954206, -2.448532726], [-6.002089274, -3.172954206, -2.448532726], [-2.775907665, 0.053227402, 4.078057123], [-4.3424476& +&36, 0.053227402, 4.078057123], [-2.775907665, -1.513312569, 4.078057123], [-4.342447636, -1.513312569, 4.078057123], [-2& +&.775907665, 0.053227402, -4.089299329], [-4.342447636, 0.053227402, -4.089299329], [-2.775907665, -1.513312569, -4.08929& +&9329], [-4.342447636, -1.513312569, -4.089299329], [-4.342447636, 3.353635642, 0.777648883], [-2.775907665, -4.813720809& +&, 0.777648883], [-4.342447636, -4.813720809, 0.777648883], [-4.342447636, 3.353635642, -0.788891089], [-2.775907665, -4.& +&813720809, -0.788891089], [-4.342447636, -4.813720809, -0.788891089], [-7.642855876, 0.053227402, 0.777648883], [-7.6428& +&55876, -1.513312569, 0.777648883], [-7.642855876, 0.053227402, -0.788891089], [-7.642855876, -1.513312569, -0.788891089]& +&, [-6.480519674, 2.19129944, 0.908147551], [-6.480519674, -3.651384607, 0.908147551], [-6.480519674, 2.19129944, -0.9193& +&89757], [-6.480519674, -3.651384607, -0.919389757], [-6.480519674, 0.18372607, 2.915720921], [-6.480519674, -1.643811237& +&, 2.915720921], [-6.480519674, 0.18372607, -2.926963127], [-6.480519674, -1.643811237, -2.926963127], [-4.472946304, 2.1& +&9129944, 2.915720921], [-2.645408997, -3.651384607, 2.915720921], [-4.472946304, -3.651384607, 2.915720921], [-4.4729463& +&04, 2.19129944, -2.926963127], [-2.645408997, -3.651384607, -2.926963127], [-4.472946304, -3.651384607, -2.926963127], [& 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0.178345189, 0.178345189, 0.17& +&8345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189 /) +real(wp), parameter, dimension(646) :: su_butanone_xtb = (/ -0.004120869, -0.009584276, -0.010069648, -0.010028877, -0.0& +&09146956, -0.009372024, -0.009160377, -0.009371936, -0.004138409, -0.004966054, -0.009659858, -0.009729585, -0.004874855& +&, -0.005726865, -0.009561371, -0.009655388, -0.009644163, -0.009587592, -0.009635535, -0.009578111, -0.009749986, -5.481& +&e-06, -0.009737192, -9.758e-06, -0.009333005, -0.010019041, -0.00932668, -0.010014418, -0.009801403, -0.010080684, -0.00& +&982472, -0.010075918, -0.00936833, -0.009430067, -0.009392634, -0.009455269, -0.00930996, -0.009438784, -0.009290329, -0& +&.009419605, -0.00943943, -0.009524955, -0.009443225, -0.009526144, -0.009446356, -0.010116077, -0.009442702, -0.01010952& +&2, -0.009621101, -0.009818435, -0.009355562, -0.01055256, -0.009987792, -0.010434314, -0.010093803, -0.010449733, -0.009& +&080067, -0.009373301, -0.009370579, -0.009339892, -0.009622189, -0.009636643, 0.002709117, 0.001815957, 0.00179773, 0.00& +&2778615, 0.001794775, 0.00271231, 0.00176813, 0.001579727, 0.001378348, 0.000513089, 0.001186525, 0.001653092, 0.0014523& +&48, 0.000379524, 0.00108507, 0.002849334, 0.002329563, 0.002823895, 0.002326629, 0.001349052, 0.00113041, 0.001289113, 0& +&.001162466, 0.00049378, 0.000431125, 0.000993656, 0.00066971, -8.2048e-05, 0.000919767, 0.000572445, 0.001615136, 0.0009& +&02622, -0.000199901, 1.0342e-05, 0.001659312, 0.000912753, -0.000129426, 2.37e-07, 0.002858455, 0.001990998, 0.002784661& +&, 0.001977705, 0.000346377, 0.000310121, 0.003140745, 0.001646875, 6.8237e-05, 0.000447277, 0.000892429, 0.000353599, 0.& +&000841467, 0.000197495, -0.001368846, 0.000259689, -0.00142897, 0.001614477, 0.001513213, 5.1339e-05, -4.9813e-05, 0.000& +&514665, 0.000423766, 0.000481129, 0.000413871, 0.002073964, 0.001810596, -0.00109723, -0.001375371, 0.001989792, 0.00169& +&3159, -0.001146122, 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3.3183e-05, 0.000304595, -0.001782911, -0.00017728, 5.4019e-05, 0.000298197, -0.001899656, -0.00019876& +&, 0.000522278, -0.002915427, 3.9523e-05, 0.000545519, -0.002987313, 5.6397e-05, 0.000192558, 0.000290423, 0.000201791, 0& +&.000280377, -0.00015685, -0.000527645, 0.000215213, -0.000127922, 0.000162561, 3.4388e-05, 0.000333475, -2.7715e-05, 0.0& +&00314595, 0.000614159, 0.000620423, 5.8081e-05, -0.000815897, 6.418e-05, -0.000814221, 0.000452226, -0.000765998, 0.0004& +&71462, -0.000756854, 0.001468495, 0.002553204, 0.001995114, 0.001983716, 0.002085678, 0.002285113, 0.000987054, 0.002079& +&968, 0.002303817, 0.000970648, 0.001424556, 0.001949123, 0.001638072, 0.000445714, 0.00142755, 0.001939661, 0.001619342,& +& 0.000405648, 0.002274865, 0.002727111, -0.001705209, 0.002282113, 0.002732555, -0.001696453, 0.001313824, 0.001128578, & +&0.001311689, 0.001124693, 0.001602329, 2.2e-06, -0.000452037, 0.001620917, 3.313e-06, -0.000447353, 0.001757977, 0.00131& +&4644, 0.00176115, 0.001328898, 0.000176917, 0.001159734, -0.000682984, -0.000678558, 0.000162521, 0.001179648, -0.000735& +&879, -0.000624905, 0.000804202, 0.001971008, 0.001261241, -0.000335089, 0.000787318, 0.001965146, 0.00123041, -0.0003022& +&49, 0.002053706, 0.002831709, -0.000281483, 0.002060362, 0.002837073, -0.000297729, 0.001754949, 0.000596697, 0.00176505& +&1, 0.000604782, 0.002146596, 0.002952993, -0.001061613, 0.000568436, -0.000224343, 0.001623673, 0.000255984, 0.001637568& +&, 0.000202254, 0.001472489, 0.001472694, 0.000191979, -0.001229676, 0.00019679, -0.001279563, 0.001278248, -0.001720528,& +& 0.001288527, -0.001580913, 0.003259567, 0.004391733, 0.004737948, 0.004364958, 0.004538782, 0.004585159, 0.003894395, 0& +&.00377376, 0.004472358, 0.004411892, 0.001251057, 0.001041707, 0.003522623, 0.002550185, 9.927e-05, 0.005363745, 0.00366& +&1216, 0.001608699, 0.000469721, 0.004529028, 0.004470747, 0.004938289, 0.004660544, 0.001433657, 0.000890249, 0.00452380& +&5, 0.00441885, 0.0, 0.003447702, 0.002101586, 0.002818578, 0.002004986, 0.000194984, 7.124e-06, 0.004951859, 0.003995622& +&, 0.000578396, 0.004524416, 0.001043861, 0.004654271, 0.003450928, 0.004361514, 0.004703895, 0.004363751, 0.004524446, 0& +&.004579477, 0.003783876, 0.003630846, 0.001482759, 0.00127565, 0.004505223, 0.004484178, 0.000172687, 6.06e-07, 0.003621& +&255, 0.002663297, 0.005402097, 0.003594209, 0.001305031, 0.000230171, 0.004559037, 0.004480705, 0.004963082, 0.004665368& +&, 0.001222214, 0.000704592, 2.499e-06, 0.004508282, 0.004424427, 0.003396607, 0.002118299, 0.003057859, 0.002206537, 0.0& +&00273528, 1.3976e-05, 0.005016624, 0.003928525, 0.000299433, 0.004493529, 0.000818694, 0.004673871, 0.002621193, 0.00203& +&8771, 0.002700044, 0.0027, 2.1663e-05, 1.1147e-05, 0.000825081, 0.002582779, 0.000808206, 0.002568108, 0.002662264, 0.00& +&2161762, 0.002659552, 0.00214851, 0.002718031, 0.002716643, 0.002322021, 0.00053625, 0.002278204, 0.000485339, 0.0018883& +&85, 0.001832939, 0.00161213, 0.001531661, 0.002663001, 0.002656626, 0.00271733, 0.000514072, 0.00271664, 0.000484708, 0.& +&002686341, 0.002702233, 0.000417155, 0.000360506, 0.00030636, 0.002389383, 0.002362773, 8.1224e-05, 5.7839e-05, 0.001509& +&647, 0.001463733, 0.001466875, 0.002136823, 0.001997602, 0.002163222, 0.001784897, 0.001854576, 0.002099025, 0.002071363& +&, 0.001958301, 0.001991448, 0.000453126, 0.000531883, 9.535e-05, 0.000894809, 0.001641209, 3.3616e-05, 0.000108744, 0.00& +&0707416, 0.001446951, 0.002070041, 0.002204204, 0.002026888, 0.00039413, 0.000628365, 0.002126024, 0.002093905, 0.001989& +&154, 0.002079496, 0.000799283, 0.001522671, 0.000767057, 0.001194017, 0.000150576, 0.001607156, 0.002007801, 0.000553945& +&, 0.000471611, 0.002061958, 0.002160187, 0.00135669, 0.002115182, 0.001940936, 0.002142932, 0.001833166, 0.001889215, 0.& +&002117119, 0.002045588, 0.000352276, 0.000439314, 0.001879831, 0.001980085, 9.1477e-05, 1.7404e-05, 0.000948433, 0.00158& +&2689, 0.000212435, 0.00077401, 0.001394036, 0.002101528, 0.002184696, 0.002024132, 0.000482152, 0.000731207, 0.00210927,& +& 0.00206903, 0.00196011, 0.002087053, 0.000794541, 0.001519002, 0.000699548, 0.001098536, 0.000126051, 0.001668205, 0.00& +&2045503, 0.000579826, 0.000573475, 0.002067285, 0.002177597, 0.003455591, 0.004691212, 0.004786056, 0.005031841, 0.00501& +&9068, 0.004907268, 0.004254904, 0.003800382, 0.004839977, 0.004858381, 0.00125604, 0.001042621, 0.000205981, 0.003645776& +&, 0.003031297, 6.9469e-05, 0.004567264, 0.004799719, 0.00154817, 0.000174818, 0.004899326, 0.004696721, 0.005110748, 0.0& +&05202619, 0.001547141, 0.000924764, 0.00483436, 0.004938814, 0.003458775, 0.002608339, 0.002818045, 0.002219459, 0.00032& +&3428, 0.004634572, 0.004592932, 0.001263155, 0.004942211, 0.001172692, 0.005069159, 0.00323787, 0.00316846, 0.003662651,& +& 0.003670967, 2.2768e-05, 1.9671e-05, 0.00393718, 0.001102404, 0.003945673, 0.001085344, 0.002613008, 0.003537306, 0.002& +&621497, 0.003527748, 0.003443483, 0.003435855, 0.000538215, 0.002997052, 0.000524452, 0.002999707, 0.002590389, 3.7531e-& +&05, 0.002571662, 3.397e-05, 0.00211102, 0.002089403, 0.003519318, 0.003566049, 0.000490769, 0.003877891, 0.000483388, 0.& +&003840303, 0.003380646, 0.000374719, 0.00378429, 0.000370066, 0.000358955, 0.002976044, 0.002982417, 0.000133136, 0.0001& +&23931, 0.002073746, 0.0020441, 0.003445619, 0.00470801, 0.004806482, 0.0050213, 0.005028343, 0.004935427, 0.004277918, 0& +&.003822905, 0.001249291, 0.001022533, 0.004852593, 0.004859506, 0.000219424, 7.179e-05, 0.003665931, 0.003004535, 0.0045& +&97695, 0.004724893, 0.001587044, 0.00011201, 0.004905809, 0.004714087, 0.005125524, 0.005217525, 0.001583616, 0.00093188& +&8, 0.004850907, 0.004959278, 0.003490945, 0.002548238, 0.002828664, 0.00219029, 0.000335729, 0.004660865, 0.004584707, 0& +&.001298342, 0.004956584, 0.001193583, 0.005080621 /) +real(wp), parameter, dimension(646) :: spot_butanone_xtb = (/ -0.066682857, -0.121419392, -0.081864526, -0.082831312, -0& +&.106717205, -0.108727737, -0.107040473, -0.109060479, -0.067655771, -0.069405276, -0.091694612, -0.092657008, -0.0688608& +&25, -0.070609553, -0.092447615, -0.093408352, -0.120177201, -0.120663008, -0.120252506, -0.120739092, -0.082852097, -0.0& +&9220291, -0.083053546, -0.09239959, -0.110029007, -0.112507466, -0.1101422, -0.112627332, -0.089912991, -0.093333973, -0& +&.090469458, -0.093887171, -0.112061086, -0.112717119, -0.112402734, -0.113061234, -0.100555585, -0.102121354, -0.1010860& +&32, -0.102653492, -0.115795919, -0.116938464, -0.115974484, -0.11712104, -0.097067536, -0.101112719, -0.097352331, -0.10& +&1416934, -0.116993019, -0.118392898, -0.100169823, -0.104853404, -0.079278116, -0.082596194, -0.080136448, -0.083432383,& +& -0.072866842, -0.073454628, -0.105128319, -0.105643402, -0.118106292, -0.118312695, 0.055447628, 0.025012653, 0.0236872& +&8, 0.070324774, 0.039056346, 0.070255338, 0.038857769, 0.041043971, 0.034336506, 0.012135695, 0.010515812, 0.039811316, & +&0.033185899, 0.010674208, 0.009329767, 0.059737739, 0.051887215, 0.059945813, 0.052063411, 0.073401363, 0.037583591, 0.0& +&73386296, 0.037568007, 0.025452232, 0.02495266, 0.065670122, 0.054869255, -0.063896894, 0.065682409, 0.054801925, 0.0582& +&54607, 0.039594979, -0.01041604, -0.000593344, 0.057575113, 0.038911424, -0.012409139, -0.001189276, 0.065767205, 0.0473& +&00343, 0.066017666, 0.047443016, 0.031914803, 0.031733016, 0.064914999, 0.043624208, 0.036247647, 0.033223687, 0.0188938& +&83, 0.032172698, 0.01808499, 0.055683613, -0.015632216, 0.054872449, -0.017352879, 0.059916716, 0.060310346, -0.00610228& +&2, -0.007610976, -0.075316392, -0.087326459, -0.077086774, -0.089407169, 0.013488785, 0.011624756, -0.0242008, -0.026483& +&85, 0.012252596, 0.010053104, -0.025823272, -0.02824078, -0.096773367, -0.097648601, -0.020355834, -0.021473021, -0.1068& +&74128, -0.112532407, 0.069461545, -0.109807141, -0.115664362, 0.044057366, 0.039780009, -0.048466047, -0.054466789, 0.04& +&3133299, 0.037271394, -0.050276767, -0.056480504, -0.035278714, -0.036205631, -0.000697849, -0.007115611, -0.001826736, & +&-0.008698036, 0.040743163, -0.065163774, 0.039378093, -0.067510262, 0.07900769, 0.078584027, 0.010811055, 0.042715909, -& +&0.047592336, 0.003636829, 0.00313591, 0.021682599, -0.088145731, -0.004830096, 0.02129965, -0.090309526, -0.005147563, 0& +&.010530447, 0.009729157, -0.00656884, 0.001087976, 0.009626392, 0.009285576, -0.007232451, 0.000792159, 0.035881142, -0.& +&065825472, -0.031826333, 0.035792639, -0.066246048, -0.032088914, 0.016000913, 0.005608657, 0.015874741, 0.005524668, 0.& +&028942419, -0.008325984, 0.028718371, -0.008468538, 0.012483132, 0.003604287, 0.012177957, 0.003375103, 0.025923207, -0.& +&038760807, -0.013116376, 0.025424416, -0.039785841, -0.013709145, 0.033910632, 0.015291602, -0.031097024, -0.001011527, & +&0.0317922, 0.014880901, -0.0322445, -0.001299448, 0.029349007, -0.087800672, -0.016442607, 0.029057247, -0.089054742, -0& +&.016838069, 0.020193722, 0.000129442, 0.019896575, -4.1822e-05, 0.032023899, -0.132844439, -0.017940246, 0.025574757, -0& +&.001887576, -0.002741434, 0.006691861, -0.004051271, 0.006427408, 0.009263671, 0.009050505, 0.021939624, -0.011394203, 0& +&.021134862, -0.011929245, 0.04091341, -0.035822695, 0.040605536, -0.036555832, 0.024559616, 0.056537281, 0.026917417, 0.& +&026313923, 0.044837642, 0.072675275, -0.001214669, 0.044807467, 0.072214042, -0.001705844, 0.038874236, 0.040786663, 0.0& +&14308986, 0.011552482, 0.038547311, 0.040165596, 0.013697364, 0.010566818, 0.054100984, 0.060422928, -0.076334175, 0.054& +&070245, 0.060370492, -0.077036751, 0.027333761, 0.021858158, 0.027299398, 0.021784511, 0.040444596, 0.079963935, 0.00128& +&6521, 0.040435688, 0.080283726, 0.001068788, 0.03209963, 0.016425512, 0.03198159, 0.01612887, 0.059954305, 0.0656266, -0& +&.026773647, -0.061763514, 0.059857512, 0.06531503, -0.027857242, -0.064357355, 0.046419654, 0.056646866, 0.003271796, -0& +&.015106499, 0.046307836, 0.055967691, 0.002674144, -0.016889375, 0.051468395, 0.066544845, -0.029228415, 0.05143784, 0.0& +&66411461, -0.029894634, 0.033363252, 0.014687167, 0.033323328, 0.014460756, 0.04659396, 0.066632955, -0.026464383, 0.033& +&007478, 0.016537196, 0.025549741, 0.029380399, 0.02525636, 0.028241781, 0.02404796, 0.023917575, 0.058257388, -0.0132189& +&64, 0.057970312, -0.014402427, 0.061789625, -0.083814649, 0.061663982, -0.085949333, 0.066897736, 0.048176466, 0.0668476& +&69, 0.053510818, 0.053318771, 0.049755148, 0.046545394, 0.042996967, 0.067064583, 0.062938985, 0.071350493, 0.066699136,& +& 0.073863833, 0.055687417, 0.079673654, 0.064433661, 0.047385712, 0.056826584, 0.038609356, 0.061347165, 0.056976837, 0.& +&059775786, 0.051590764, 0.044765854, 0.036228888, 0.067203648, 0.058427977, 0.077654754, 0.073813986, 0.050029004, 0.072& +&982838, 0.06093933, 0.081276639, 0.052301977, 0.054930215, 0.044703584, 0.070097117, 0.055692413, 0.03711588, 0.06194921& +&8, 0.066706909, 0.048029627, 0.066802901, 0.053415611, 0.053229464, 0.049615041, 0.046410123, 0.042784204, 0.071089333, & +&0.066485404, 0.066902992, 0.062799167, 0.079428217, 0.05859173, 0.073736321, 0.055622814, 0.064506765, 0.047259782, 0.05& +&7009465, 0.038375775, 0.061259525, 0.056872289, 0.059733903, 0.051469618, 0.044706752, 0.03592483, 0.077297637, 0.067086& +&374, 0.058324316, 0.073827391, 0.04996567, 0.072778224, 0.060825591, 0.081121384, 0.052324538, 0.054930146, 0.044521839,& +& 0.070354607, 0.05559282, 0.036842976, 0.061833025, 0.021661047, 0.034843272, 0.027371153, 0.027259334, 0.022452009, 0.0& +&22184755, 0.036081349, 0.033102318, 0.036033943, 0.033062405, 0.023416476, 0.019700198, 0.023384711, 0.019663753, 0.0283& +&00164, 0.028262262, 0.023511801, 0.018621115, 0.023377273, 0.018468551, 0.02958154, 0.029413178, 0.025481412, 0.02529237& +&2, 0.030528351, 0.030448333, 0.025368156, 0.016840439, 0.025299249, 0.016746717, 0.03070699, 0.026101268, 0.015899367, 0& +&.02064922, 0.020449368, 0.021488858, 0.021398721, 0.027103338, 0.026822145, 0.033285167, 0.033161099, -0.034111026, -0.0& +&03864396, -0.039830727, -0.007012537, -0.003065932, 0.001278325, -0.010720984, -0.004619677, -0.038483386, -0.024327394,& +& -0.046212375, -0.028939717, 0.000505157, -0.064160048, -0.009071514, -0.012182275, -0.01514887, 0.005171286, -0.0307667& +&19, -0.00043548, -0.025170289, -0.013968125, -0.001988572, 0.005825138, -0.022299812, -0.005629851, -0.041514763, -0.014& +&866798, -0.056147296, -0.002531494, -0.05985555, -0.017242007, -0.005158388, -0.0137574, 0.001056589, 0.003249999, 0.004& +&324037, -0.013267055, -0.024825634, -0.034343428, -0.004067157, -0.040180124, -0.007148991, -0.003272511, 0.001108771, -& +&0.0109555, -0.004810226, -0.046465704, -0.029072436, -0.03880097, -0.024529482, 0.000485048, -0.012204675, -0.064589821,& +& -0.009161617, -0.015288576, 0.005074951, -0.031012804, -0.000548608, -0.025465779, -0.014177158, -0.002170303, 0.005702& +&289, -0.022579916, -0.005798317, -0.041889514, -0.015033608, -0.056418439, -0.002607788, -0.060263574, -0.017346326, -0.& +&005181351, -0.013987152, 0.000915003, 0.003187085, 0.004168917, -0.013500854, -0.025089887, 0.06769943, 0.049793165, 0.0& +&56055819, 0.067770451, 0.051892603, 0.054401374, 0.045548109, 0.047321057, 0.06424136, 0.068085259, 0.06729276, 0.071487& +&263, 0.051323641, 0.058081197, 0.07486554, 0.060699801, 0.051109256, 0.064241897, 0.044648311, 0.054607211, 0.058845324,& +& 0.062682203, 0.054060121, 0.060603186, 0.040861924, 0.043837815, 0.060278934, 0.068370156, 0.053651146, 0.074298143, 0.& +&062445519, 0.073575787, 0.055840212, 0.048190446, 0.054721869, 0.04832038, 0.05730896, 0.039031232, 0.063407154, 0.02252& +&0617, -0.035543917, 0.004354382, 0.004099738, 0.010138692, 0.009677322, -0.022494729, -0.048320045, -0.022662719, -0.048& +&632721, 0.025993696, 0.018653267, 0.025957335, 0.018606053, 0.003275782, 0.003183251, 0.026361882, 0.015700771, 0.026209& +&331, 0.015483017, -0.008755196, -0.029467186, -0.009235507, -0.030361611, 0.006533864, 0.006152381, -0.008329269, -0.008& +&577851, 0.03014614, 0.01281639, 0.030078077, 0.01268988, -0.007658419, 0.031483193, 0.011449527, 0.019761621, 0.01948711& +&6, 0.022023563, 0.021909869, -0.006819715, -0.007488162, -0.027784168, -0.02831076, 0.067626667, 0.049356853, 0.05590237& +&9, 0.067408445, 0.05155923, 0.053966639, 0.045116185, 0.046757686, 0.06724705, 0.071436266, 0.0641478, 0.067968256, 0.05& +&1214295, 0.060648506, 0.057990363, 0.07463938, 0.05090725, 0.063643181, 0.044369371, 0.053785366, 0.058650014, 0.0624167& +&68, 0.053826002, 0.060184287, 0.04044507, 0.043085876, 0.060159019, 0.068165327, 0.053523747, 0.073821859, 0.062380952, & +&0.073471099, 0.055767439, 0.047890045, 0.054110244, 0.048139862, 0.057011748, 0.038431172, 0.063244351 /) diff --git a/DB/xtb/butylacetate.fh b/DB/xtb/butylacetate.fh new file mode 100644 index 0000000..ec48c0c --- /dev/null +++ b/DB/xtb/butylacetate.fh @@ -0,0 +1,705 @@ +!>COSMO file for butylacetate from xtb +real(wp), parameter :: area_butylacetate_xtb = 346.3505963764926, volume_butylacetate_xtb = 0, energy_butylacetate_xtb =& +& -26.5448512781 +integer, parameter, dimension(19) :: aid_butylacetate_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17& +&, 18, 19 /) +real(wp), parameter, dimension(19,3) :: axyz_butylacetate_xtb = reshape(btoa*(/ [-8.99121812181713, -0.03326930711301, -& +&1.74241438544417], [-7.01266339990824, -3.18328150489375, 0.59910181670804], [1.32393609970298, 0.95949812660691, 0.1696& +&8472392514], [-1.40288724541791, -0.08205259524584, 0.20917649557019], [3.30597818906232, -1.12745185133967, -0.07493465& +&388557], [-3.34019603546924, 1.9452438597025, 0.40348300785368], [6.00144156041827, -0.09259081549562, -0.10258569407035& +&], [-7.98258417351448, -1.59291609166551, -0.5671441873259], [1.51875945145885, 2.29306590187768, -1.41012116472587], [1& +&.66345712562933, 2.04326517592822, 1.90778338660064], [-1.68645809686272, -1.17875723831312, -1.53546444055548], [-1.587& +&05559667935, -1.40905105489467, 1.79176566502854], [2.95061735627123, -2.20354215815778, -1.8148313066682], [3.085949686& +&23544, -2.46495715507101, 1.49798594342346], [-4.20151323788579, 2.42704356205675, 2.20226755394879], [-3.72897076706218& +&, 3.15848487793696, -1.20646743384788], [6.27686602458126, 1.21012012337052, -1.68967953524551], [6.41258756055784, 0.94& +&465001568843, 1.64285123184706], [7.39395362069941, -1.61350187097793, -0.28045702313665] /), shape(axyz_butylacetate_xt& +&b),order=(/2,1/)) +character(len=2), parameter, dimension(19) :: aelement_butylacetate_xtb = (/ 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'h'& +&, 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(963) :: sid_butylacetate_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& +& 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& +& 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,& +& 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3,& +& 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3,& +& 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4,& +& 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5,& +& 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6,& +& 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6,& +& 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7,& +& 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7,& +& 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8,& +& 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8,& +& 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9,& +& 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, & +&10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 11, 11, 11, 11, 11, 11, & +&11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, & +&11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, & +&12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, & +&13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, & +&14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 15, & +&15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, & +&15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, & +&16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 17, 17, 17, 17, 17, & +&17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, & +&17, 17, 17, 17, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, & +&18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, & +&19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19 /) +real(wp), parameter, dimension(963,3) :: sxyz_butylacetate_xtb = reshape(btoa*(/ [-12.452399766, -0.033269307, -1.742414& +&385], [-8.991218122, 3.427912337, -1.742414385], [-8.991218122, -0.033269307, -5.20359603], [-10.989532276, 1.965044847,& +& 0.255899769], [-6.992903968, 1.965044847, -3.740728539], [-10.989532276, 1.965044847, -3.740728539], [-10.989532276, -2& +&.031583461, -3.740728539], [-9.631936961, 0.607449532, 1.598055209], [-8.350499283, 0.607449532, -5.08288398], [-9.63193& +&6961, 0.607449532, -5.08288398], [-8.350499283, -0.673988146, -5.08288398], [-9.631936961, -0.673988146, -5.08288398], [& +&-8.350499283, 3.307200287, -1.101695546], [-9.631936961, 3.307200287, -1.101695546], [-8.350499283, 3.307200287, -2.3831& +&33225], 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0.000296442, 5.7376e-05, 0.001873194, 0.00107179& +&9, 0.001369349, 0.001870375, 0.001829242, 2.7835e-05, 0.001884682, 0.001860018, 0.001225178, 0.000425876, 0.001896757, 0& +&.00159363, 0.00170229, 0.000118, 5.6233e-05, 0.000985461, 0.000147795, 0.000403029, 0.00190071, 0.001494398, 0.001215277& +&, 0.001867906, 0.000812729, 0.001900071, 0.00174016, 0.001882542, 0.001968541, 0.001974937, 0.000155351, 0.001977969, 0.& +&001221408, 0.002018539, 0.001385312, 0.000865274, 0.001981171, 0.001038284, 0.001972002, 0.002009628, 0.001974934, 5.653& +&e-06, 0.001201421, 0.000224942, 0.001779767, 0.00137639, 6.1434e-05, 0.001819458, 0.000457084, 0.000787012, 0.00154646, & +&0.001980911, 0.001978232, 0.000230931, 1.722e-06, 0.002027116, 5.9427e-05, 0.001975817, 0.002007078, 3.151e-06, 0.001986& +&303, 5.623e-06, 0.000346545, 0.001140411, 0.001569564, 2.5375e-05, 0.00048206, 0.001416437, 0.001761718 /) +real(wp), parameter, dimension(963) :: spot_butylacetate_xtb = (/ -0.018474623, -0.029415904, 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0.008016038, & +&0.010451867, 0.011181801, 0.011576705, 0.004866291, 0.006008354, 0.010024986, 0.010910713, 0.011061834, 0.011909504, 0.0& +&1185527, 0.007662031, 0.011210451, 0.010517382, 0.011962251, 0.010988831, 0.007911271, 0.009245155, 0.009259595, 0.00529& +&4105, 0.010899309, 0.011773867, 0.011458574, -7.4171e-05, -0.011138892, -0.002224817, -0.009157228, -0.001944138, 2.278e& +&-05, -0.003339449, -0.001425178, -0.003634445, -0.001475393, -0.010280357, -0.007544914, -0.000771406, 0.002351538, -0.0& +&04046891, -0.004164907, 0.001888234, -0.008775615, -0.009426889, -9.4066e-05, -0.010552756, 0.000872575, -0.005349657, -& +&0.003058635, -0.007010761, -0.00337419, -0.00545632, -0.001196906, -0.006491405, -0.000821421, -0.009526034, -0.00438719& +&2, -0.00334053, -0.001335622, 0.002486692, -0.007673241, -0.0044775, 0.004598347, -0.006023861, -0.000199986, 0.00101329& +&7, -0.002855074, -0.003416068, -0.005862854, -0.007239593, -0.003278255, -0.004555706, -0.005896367, -0.007162132, -0.00& +&2955916, -0.003605965, -0.003638708, -0.004021658, -0.009546223, -0.008817501, -0.006026369, -0.005950984, -0.011614561,& +& -0.012995844, -0.010343689, -0.007789301, -0.007629736, -0.005143681, -0.007167689, -0.008029691, -0.00339838, -0.00395& +&5214, -0.003220017, -0.004546364, -0.005755987, -0.005413295, -0.01133688, -0.005006587, -0.005422898, -0.007702551, -0.& +&008695466, -0.010513857, -0.008711708, -0.00770072, -0.010480233, -0.004052024, -0.005464411, -0.010386291, -0.003088893& +&, -0.004580979, -0.004294511, 0.008967616, 0.009636752, 0.010917594, 0.008821015, 0.010472212, 0.009710904, 0.009327374,& +& 0.008258835, 0.008530826, 0.007374384, 0.009972586, 0.009242114, 0.009116755, 0.008558033, 0.010214996, 0.007083847, 0.& +&010612551, 0.007099953, 0.00950931, 0.010963881, 0.010296867, 0.010958243, 0.009493773, 0.008609474, 0.005366476, 0.0076& +&92273, 0.010674834, 0.009318118, 0.010297676, 0.005875861, 0.009623093, 0.007143656, 0.009058294, 0.01027205, 0.00771175& +&6, 0.009699642, 0.010661186, 0.007008027, 0.010434299, 0.007903161, 0.009130999, 0.010458442, 0.007505794, 0.007689539, & +&0.009968053, 0.008998772, 0.009040339, 0.007783248, 0.009130669, 0.008033282, 0.007627504, 0.005975428, 0.009086573, 0.0& +&08320539, 0.009764466, 0.005030113, 0.008036491, 0.010340329, 0.005868031, 0.009462427, 0.010286267, 0.00933604, 0.00603& +&6872, 0.010474015, 0.008531554, 0.008597575, 0.005033412, 0.01003497, 0.008000124, 0.010037289, 0.003960135, 0.008401145& +&, 0.008976704, 0.00526822, 0.008791117, 0.009995453, 0.006871934, 0.009656058, 0.009941997, 0.006997857, 0.009530622, 0.& +&011616849, 0.010699645, 0.011430457, 0.012075974, 0.008885837, 0.011290442, 0.00937068, 0.011532008, 0.009696055, 0.0107& +&39982, 0.011968653, 0.010954711, 0.012149063, 0.012390704, 0.012607377, 0.009200186, 0.010732268, 0.010100608, 0.0115125& +&02, 0.009996385, 0.00694345, 0.010989799, 0.008467982, 0.009733256, 0.0108629, 0.011580695, 0.012047424, 0.007640692, 0.& +&009097754, 0.011982781, 0.009678458, 0.012374818, 0.012282948, 0.009070168, 0.012565211, 0.0087221, 0.009940254, 0.01093& +&6173, 0.011454999, 0.007206468, 0.008949874, 0.009790902, 0.01054752 /) diff --git a/DB/xtb/butylbenzene.fh b/DB/xtb/butylbenzene.fh new file mode 100644 index 0000000..4b9cdd2 --- /dev/null +++ b/DB/xtb/butylbenzene.fh @@ -0,0 +1,816 @@ +!>COSMO file for butylbenzene from xtb +real(wp), parameter :: area_butylbenzene_xtb = 411.3668470226232, volume_butylbenzene_xtb = 0, energy_butylbenzene_xtb =& +& -28.549405833 +integer, parameter, dimension(24) :: aid_butylbenzene_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17& +&, 18, 19, 20, 21, 22, 23, 24 /) +real(wp), parameter, dimension(24,3) :: axyz_butylbenzene_xtb = reshape(btoa*(/ [2.46756912626136, 0.00408958988567, 0.2& +&6584328698534], [0.55860882078883, -0.03871400504099, -1.92209758848472], [5.20840368459025, -0.01450131008673, -0.64109& +&999526021], [-2.13089576507005, -0.01884077676771, -0.99116925046875], [7.09604400328389, 0.02681100923538, 1.5432059678& +&6552], [-3.39239896933742, -2.27836797138949, -0.45468586952889], [-3.39074953921837, 2.26157389013158, -0.5469288778479& +&3], [-5.84556052384579, -2.26271284444102, 0.49990569950079], [-5.84388336974636, 2.28654728091288, 0.40750744318109], [& +&-7.08094248561963, 0.02212177248478, 0.93510142176477], [2.12745048470862, -1.6367260245038, 1.4942418798744], [2.128305& +&53578281, 1.69218825280668, 1.42857385512132], [0.88798434471422, -1.73226729556459, -3.07353724302308], [0.889840334545& +&95, 1.60716731917815, -3.14030824782687], [5.52748342607857, -1.70034369106042, -1.81065013021856], [5.52866963381697, 1& +&.6248622677632, -1.87470286951374], [6.84286906405021, -1.62309211556358, 2.77015028041793], [6.84298762470455, 1.722240& +&30292711, 2.70647298299416], [9.04803728090147, 0.01369012160887, 0.85586746360472], [-2.44139035861806, -4.069863350992& +&67, -0.79496016450341], [-2.43848101662863, 4.03702969961957, -0.95991275556667], [-6.79803290737382, -4.0386303539963, & +&0.89725649172523], [-6.79503652077321, 4.07785090547215, 0.73246862148255], [-8.99688190799628, 0.03788732738131, 1.6734& +&5759772494] /), shape(axyz_butylbenzene_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(24) :: aelement_butylbenzene_xtb = (/ 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c'& +&, 'c', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(1115) :: sid_butylbenzene_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& +&, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& +&, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& +&, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3& +&, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4& +&, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5& +&, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5& +&, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6& +&, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7& +&, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8& +&, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8& +&, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9& +&, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 10, & +&10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, & +&10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 11, & +&11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, & +&11, 11, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, & +&12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, & +&13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 14, 14, 14, 14, 14, & +&14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, & +&14, 14, 14, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, & +&15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, & +&16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 17, 17, 17, 17, 17, 17, 17, 17, 17, & +&17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, & +&17, 17, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, & +&18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, & +&19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 20, 20, 20, 20, 20, 20, 20, 20, & +&20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, & +&20, 20, 20, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, & +&21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, & +&22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 23, 23, 23, 23, & +&23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, & +&23, 23, 23, 23, 23, 23, 23, 23, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, & +&24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24 /) +real(wp), parameter, dimension(1115,3) :: sxyz_butylbenzene_xtb = reshape(btoa*(/ [2.467569126, 4.235336639, 0.265843287& +&], [2.467569126, -4.22715746, 0.265843287], [2.467569126, 0.00408959, 4.497090336], [0.024657503, 2.447001213, 2.7087549& +&1], [0.024657503, -2.438822033, 2.70875491], [3.250839112, 0.787359576, 4.349521513], [1.68429914, 0.787359576, 4.349521& +&513], [3.250839112, -0.779180396, 4.349521513], [1.68429914, -0.779180396, 4.349521513], [3.250839112, 4.087767816, 1.04& +&9113273], [1.68429914, 4.087767816, 1.049113273], [3.250839112, -4.079588636, 1.049113273], [1.68429914, -4.079588636, 1& +&.049113273], [3.250839112, 4.087767816, -0.517426699], [1.68429914, 4.087767816, -0.517426699], [3.250839112, -4.0795886& +&36, -0.517426699], [1.68429914, -4.079588636, -0.517426699], [-0.453772898, 0.917858244, 3.187185311], [-0.453772898, -0& +&.909679064, 3.187185311], [3.38133778, 2.925431614, 3.187185311], [1.553800472, 2.925431614, 3.187185311], [3.38133778, & +&-2.917252434, 3.187185311], [1.553800472, -2.917252434, 3.187185311], [3.38133778, 2.925431614, -2.655498737], [3.381337& +&78, -2.917252434, -2.655498737], [4.141829042, 1.678349505, 3.772573825], [0.793309211, 1.678349505, 3.772573825], [4.14& +&1829042, -1.670170325, 3.772573825], [0.793309211, -1.670170325, 3.772573825], [4.141829042, 3.510820128, 1.940103202], & +&[0.793309211, 3.510820128, 1.940103202], [4.141829042, -3.502640948, 1.940103202], [0.793309211, -3.502640948, 1.9401032& +&02], [4.141829042, 3.510820128, -1.408416628], [0.793309211, 3.510820128, -1.408416628], [4.141829042, -3.502640948, -1.& +&408416628], [0.793309211, -3.502640948, -1.408416628], [4.491666668, 3.719796889, 0.265843287], [0.443471585, 3.71979688& +&9, 0.265843287], [4.491666668, -3.71161771, 0.265843287], [0.443471585, -3.71161771, 0.265843287], [4.491666668, 0.00408& +&959, 3.981550586], [0.443471585, 0.00408959, 3.981550586], [2.467569126, 2.028187132, 3.981550586], [2.467569126, -2.020& +&007952, 3.981550586], [2.467569126, 3.719796889, 2.289940829], [2.467569126, -3.71161771, 2.289940829], [2.467569126, 3.& +&719796889, -1.758254255], [2.467569126, -3.71161771, -1.758254255], [0.558608821, 4.192533044, -1.922097588], [0.5586088& +&21, -4.269961054, -1.922097588], [0.558608821, -0.038714005, -6.153344638], [3.001520444, 2.404197618, -4.365009211], [-& +&1.884302802, 2.404197618, -4.365009211], [3.001520444, -2.481625628, -4.365009211], [-1.884302802, -2.481625628, -4.3650& +&09211], [1.341878807, 0.744555981, -6.005775814], [-0.224661165, 0.744555981, -6.005775814], [1.341878807, -0.821983991,& +& -6.005775814], [-0.224661165, -0.821983991, -6.005775814], [1.341878807, 4.044964221, -1.138827603], [-0.224661165, 4.0& +&44964221, -1.138827603], [1.341878807, -4.122392231, -1.138827603], [-0.224661165, -4.122392231, -1.138827603], [1.34187& +&8807, 4.044964221, -2.705367574], [-0.224661165, 4.044964221, -2.705367574], [1.341878807, -4.122392231, -2.705367574], & +&[-0.224661165, -4.122392231, -2.705367574], [3.479950845, 2.882628019, -2.835866242], [3.479950845, -2.960056029, -2.835& +&866242], [3.479950845, 0.875054649, -4.843439612], [-2.362733203, 0.875054649, -4.843439612], [3.479950845, -0.952482659& +&, -4.843439612], [-2.362733203, -0.952482659, -4.843439612], [1.472377475, 2.882628019, -4.843439612], [-0.355159833, 2.& 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3.959850001],& +& [-10.316931177, 1.357936597, 2.993506867], [-10.316931177, -1.282161942, 2.993506867], [-10.316931177, 1.357936597, 0.3& +&53408328], [-10.316931177, -1.282161942, 0.353408328], [-9.42012889, 0.46113431, 3.880109859], [-9.42012889, -0.38535965& +&5, 3.880109859], [-11.20353417, 0.46113431, 2.09670458], [-11.20353417, -0.385359655, 2.09670458], [-11.20353417, 0.4611& +&3431, 1.250210615], [-11.20353417, -0.385359655, 1.250210615], [-10.575455348, 1.616460767, 2.167220709], [-10.575455348& +&, -1.540686112, 2.167220709], [-10.575455348, 1.616460767, 1.179694486], [-10.575455348, -1.540686112, 1.179694486], [-1& +&0.575455348, 0.531650439, 3.252031037], [-10.575455348, -0.455875784, 3.252031037], [-10.575455348, 0.531650439, 0.09488& +&4158], [-10.575455348, -0.455875784, 0.094884158], [-9.490645019, 1.616460767, 3.252031037], [-9.490645019, -1.540686112& +&, 3.252031037], [-9.901583313, 0.942588732, 3.568350987], [-9.901583313, -0.866814078, 3.568350987], [-9.901583313, 1.93& +&2780716, 2.578159003], [-9.901583313, -1.857006061, 2.578159003], [-10.891775297, 0.942588732, 2.578159003], [-10.891775& +&297, -0.866814078, 2.578159003], [-10.891775297, 0.942588732, 0.768756193], [-10.891775297, -0.866814078, 0.768756193], & +&[-10.090621221, 2.045703189, 1.673457598], [-10.090621221, -1.969928534, 1.673457598], [-11.00469777, 1.131626641, 1.673& +&457598], [-11.00469777, -1.055851986, 1.673457598], [-10.090621221, 0.037887327, 3.681273459], [-11.00469777, 0.03788732& +&7, 2.767196911], [-11.00469777, 0.037887327, 0.579718285], [-8.996881908, 1.131626641, 3.681273459], [-8.996881908, -1.0& +&55851986, 3.681273459] /), shape(sxyz_butylbenzene_xtb),order=(/2,1/)) +real(wp), parameter, dimension(1115) :: sarea_butylbenzene_xtb = (/ 0.241185721, 0.241185721, 0.241185721, 0.617017436, & +&0.617017436, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.5& +&17349488, 0.517349488, 0.517349488, 0.517349488, 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8.0929e-05, -0.000357237, 6.4803e-05, -0.000484707, -0.000529876, -0.000457702, -0.00049747& +&5, -0.000385258, -0.000265458, -0.000375003, -0.000255829, -0.000508421, -0.00049152, -0.000440219, -0.000451689, -0.000& +&457219, -0.000482273, -0.000273764, -0.000238638, -0.000365594, -8.8944e-05, -0.000365955, -0.000117137, -0.000383242, -& +&0.00058118, -0.000384785, -0.000582927, -0.000192473, -2.7383e-05, -0.000153974, -7.088e-06, -0.000337165, -0.000358795,& +& -0.000301857, -0.000344786, -3.2603e-05, 1.8595e-05, -0.000273763, -0.000308219, -0.00061611, -0.000621705, -0.00027636& +&7, -0.0002787, -4.6244e-05, -4.6153e-05, 0.000483622, -2.4856e-05, -0.000250066, 1.756e-06, -0.000267535, 0.000448607, 0& +&.00030894, 0.000472502, 0.000312735, -0.000128577, -4.062e-05, -0.000100628, -4.4053e-05, -0.000274451, -7.4275e-05, -0.& +&000318188, -8.892e-05, -0.000101568, -9.3419e-05, 0.000116042, -0.000453394, 0.000116301, -0.000474667, -0.000386748, -0& +&.000148828, -0.000335441, 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0.000135492, -1.38e-05, -0.000195019, -0.000125407, -8.9187e-05, -0.00038253, -0.00037575, -0& +&.00055358, -0.000543514, -0.000755947, -0.000231702, -0.000769825, -0.000412342, -0.000710811, -0.000303827, 9.5996e-05,& +& -0.000527385, 8.9261e-05, -0.000557649, -0.000361274, -0.000404199, 0.000276266, 2.23e-07, 0.000246981, 1.483e-06, -0.0& +&00348532, -0.000288895, -0.000366107, -0.000434655, 2.7e-08, 0.0, -2.8409e-05, -0.000717046, -0.00029352, -1.0882e-05, -& +&3.81e-07, 3.1942e-05, -2.2511e-05, -0.000462686, -0.000436745, -0.000428397, -1.092e-05, -6.4083e-05, -0.000561804, -5.8& +&389e-05, -0.000584208, -0.000322763, -0.000323782, -7.2498e-05, -0.000112822, -7.854e-05, -0.000130401, -0.000403512, -0& +&.000742613, -0.000382702, -0.000697519, -0.000445887, -0.000506108, -0.00047956, -0.000525161, -0.000156413, -0.00016025& +&8, -0.000654576, -0.000668986, -2.1697e-05, -0.000633051, -2.8755e-05, -0.000621325, -0.000201023, -0.000210883, -0.0002& +&56784, -0.000578594, -0.000239559, 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0.001771414, 5.81e-07, 0.001743739, 0.00178477, 0.001820423,& +& 0.001803374, 0.000247854, 0.000631837, 0.000540311, 0.001411074, 0.001444328, 0.00172375, 2.2291e-05, 0.000659796, 0.00& +&0603084, 0.001163019, 0.00028281, 0.001778872, 0.001791265, 0.00038219, 0.001724733, 0.001090219, 0.001694224, 0.0017765& +&5, 0.001565363, 0.001682567, 0.000212621, 0.000372714, 0.001771831, 0.001766069, 0.001497097, 0.001585324, 0.000212895, & +&0.001271567, 0.001707217, 0.000184731, 0.000879536, 0.000693449, 0.001455388, 4.5561e-05, 0.001771052, 0.001780327, 0.00& +&1724941, 0.001805984, 0.001804027, 0.001805466, 0.000363328, 0.00078753, 0.000525879, 0.001400751, 0.001519361, 0.001757& +&684, 3.2881e-05, 0.000707431, 0.000475898, 0.001031505, 0.000229813, 0.00180181, 0.001772387, 0.000529631, 0.001860644, & +&0.000159912, 0.00018127, 0.00174723, 0.001757502, 0.000766042, 0.000776704, 1.122e-06, 3.687e-06, 0.001883498, 0.0018828& +&2, 0.001866015, 0.001871465, 0.001193412, 0.001237816, 0.001761452, 0.00177374, 0.00042286, 0.000434568, 0.001840583, 0.& +&001844755, 0.00045541, 0.000496234, 0.001495484, 0.001511317, 2.361e-06, 5.502e-06, 0.000801063, 0.000855859, 0.00152311& +&, 0.00154009, 0.001865287, 0.001869985, 0.000536561, 0.000591364, 0.001890957, 0.001890013, 0.001754203, 0.001640954, 0.& +&001867918, 0.000491591, 0.001648082, 0.001375056, 0.001667357, 8.1746e-05, 0.000284597, 7.84e-07, 0.00164486, 0.00148522& +&2, 0.00166443, 0.001620379, 0.001000384, 0.001265947, 0.001652217, 0.001649376, 6.0876e-05, 0.000237748, 0.001198522, 0.& +&001050721, 0.000222678, 0.00163997, 0.00114907, 0.000226586, 0.001354097, 3.5166e-05, 0.001654854, 0.000538381, 0.001661& +&671, 0.001118358, 0.001339464, 0.00164221, 0.00164578, 0.000860909, 0.001646607, 0.000161588, 7.3977e-05, 0.000586612, 1& +&.2142e-05, 0.000944288, 0.001405217, 0.001654678, 0.000496769, 0.001641778, 0.001296923, 0.001666103, 0.000112696, 0.000& +&414802, 1.0389e-05, 0.001651461, 0.001454174, 0.001660112, 0.001610892, 0.000968969, 0.001286943, 0.001648453, 0.0016587& +&19, 6.3442e-05, 0.000163975, 0.001275791, 0.000915789, 0.00013909, 0.001639885, 0.001227046, 0.000138647, 0.001428888, 7& +&.0977e-05, 0.00165091, 0.00045352, 0.001666071, 0.001152119, 0.001284172, 0.001650335, 0.001651142, 0.000824815, 0.00164& +&0083, 0.000258567, 4.8769e-05, 0.000669727, 9.08e-07, 0.001056725, 0.001335027, 0.001660898, 0.000448093, 0.001515018, 8& +&.9674e-05, 0.001507361, 0.001183233, 5.659e-06, 0.000330916, 0.001479275, 0.001521411, 0.001323732, 0.001509354, 4.1086e& +&-05, 0.001152382, 0.000879728, 5.3827e-05, 0.001518206, 0.001509024, 0.001127808, 0.000158618, 0.001091402, 0.001508728,& +& 0.000136403, 0.000857996, 5.3345e-05, 0.00128889, 0.000137217, 0.00101999, 0.001502611, 0.000412134, 0.001496785, 0.001& +&485681, 0.001161769, 0.000750307, 0.001521767, 0.001499077, 0.000203403, 0.000586023, 4.856e-05, 0.00094431, 1.546e-06, & +&0.001505777, 0.001208426, 0.000445604, 0.001512218, 6.4493e-05, 0.001504495, 0.001263694, 1.78e-07, 0.000234249, 0.00147& +&8804, 0.001513338, 0.00135883, 0.001508895, 0.001142247, 1.7678e-05, 0.000903011, 5.1172e-05, 0.001522166, 0.001498371, & +&0.001026388, 0.000229059, 0.001019791, 0.001498307, 0.000212548, 0.000972092, 2.4261e-05, 0.001201707, 0.000218227, 0.00& +&0998229, 0.001510206, 0.00049031, 0.001509742, 0.001483422, 0.001211594, 0.000777378, 0.001506235, 0.001497344, 0.000128& +&407, 0.000514626, 7.2527e-05, 0.000827094, 1.4139e-05, 0.001507361, 0.001280088, 0.001472238, 0.00012103, 0.001385609, 0& +&.001360729, 7.6139e-05, 6.249e-05, 0.000659807, 0.000649174, 0.001461398, 0.001466179, 0.001465562, 0.001458837, 0.00133& +&9577, 0.001312362, 0.000826343, 0.000789988, 0.001450728, 0.001448011, 0.000212121, 0.00020368, 0.000394635, 0.000364553& +&, 0.001192367, 0.001174257, 0.00064718, 0.000591332, 0.001470457, 0.001474597, 0.001075439, 0.001050807, 0.000385302, 0.& +&000338834, 0.001442981, 0.001440411, 0.001404236, 0.001434928, 0.001127323, 5.1414e-05, 4.336e-05 /) +real(wp), parameter, dimension(1115) :: spot_butylbenzene_xtb = (/ 0.001968302, 0.001841042, -0.00096518, -0.003976844, & +&-0.003801919, -0.000895708, -0.00117701, -0.000725099, -0.000994415, 0.002018888, 0.002911255, 0.001829035, 0.002684966,& +& 0.001294509, 0.001701885, 0.001413958, 0.001799061, -0.009502439, -0.009413983, 0.002880423, 0.00346947, 0.003038091, 0& +&.003750396, 0.006800138, 0.007223976, -0.000464163, -0.001723968, -0.000169727, -0.001418668, 0.000908583, 0.001668784, & +&0.00075379, 0.001627004, 0.00365559, 0.002766041, 0.004309406, 0.003467632, -0.001003076, -0.000388546, -0.000852953, -0& +&.000313042, -0.003769857, -0.004661472, 0.001591771, 0.001963812, 0.004727948, 0.004605519, 0.003707546, 0.004260667, 0.& +&005816022, 0.006335061, 0.00610964, 0.010739091, -0.002173947, 0.010668461, -0.002188351, 0.008044847, 0.004510649, 0.00& +&784543, 0.004359246, 0.002765817, 0.005018173, 0.00328635, 0.005502055, 0.008496082, 0.007444523, 0.00914778, 0.00762949& +&4, 0.00756369, 0.007939438, 0.008085765, -0.006313894, 0.007969042, -0.006303324, 0.013330526, 0.007891437, 0.013104613,& +& 0.007713914, 0.010330523, 0.00203148, 0.010011868, 0.001865725, 0.000212582, 0.000228286, 0.011344284, 0.004236381, 0.0& +&11743148, 0.004155278, 0.008789373, 0.008635761, 0.004248855, 0.004881462, 0.008163951, -0.000805401, 0.005964394, 0.009& +&227973, 0.008832227, -0.000330987, 4.9801e-05, 0.011572803, 0.011832514, 0.002364685, 0.002858956, 0.007183982, 0.006772& +&665, 0.006795577, 0.007485843, 0.007522976, 0.007345848, 0.007392384, 0.000453244, 0.000295954, 0.000780909, 0.00055403,& +& 0.005135444, 0.004126836, 0.005729342, 0.004646753, 0.003768788, 0.003740755, -0.001930889, 0.002706585, 0.002991659, 0& +&.004924838, 0.004880669, -3.2739e-05, -2.7995e-05, 0.010672402, 0.009573059, 0.010595604, 0.009622915, 0.00796379, 0.008& +&946837, 0.007763448, 0.008759188, -0.000374738, 0.001044491, -0.000568691, 0.000780322, 0.00745734, 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0.007168433, 0.003306491, 0.006954984, 0.005281473, 0.001456324, 0.006947784, -0.000425& +&745, 0.004301577, 0.004321026, 0.00603257, 0.004204246, 0.005879995, 0.004284413, 0.007747527, 0.000919447, 0.004135059,& +& 0.000854626, 0.006004554, 0.004647773, 0.00674249, 0.005301162, 0.004698748, 0.006561837, 0.006490625, 0.007694202, 0.0& +&00862029, 0.001550227, 0.007588372, 0.003036408, 0.000939432, 0.006570717, 0.004242554, 0.000922474, 0.006603667, 0.0008& +&85184, 0.005570381, 0.002372308, 0.007418401, 0.003824194, 0.004819026, 0.007829741, 0.007087235, 0.003249128, 0.0068864& +&14, 0.005492998, 0.001229589, 0.007042179, -0.000934556, 0.004496154, 0.004096921, 0.006073181, -0.000637056, 0.00321930& +&9, -0.001419508, 0.002593374, 0.000889701, -0.003507004, -0.001473243, 0.002784037, 0.003507799, 0.002522894, 0.00317055& +&1, -0.001831531, 0.00097634, 0.000155957, -0.000704002, 0.003165316, 0.002598556, 0.000829219, -0.002148121, 0.001001303& +&, 0.002312405, -0.000638873, 0.00051313, -0.002389757, 0.001048334, -0.001981541, 0.001434543, 0.003372234, 0.00088791, & +&0.002485186, 0.002123691, 0.000726882, 0.001507089, 0.003455927, 0.002187561, -0.001735023, -0.000145883, -0.002780175, & +&0.000198231, -0.002845474, 0.002789837, 0.001872506, -0.000643654, 0.003244446, -0.001665438, 0.002472218, 0.001105552, & +&-0.003974841, -0.001847402, 0.002750137, 0.003488774, 0.002602894, 0.003249892, 0.000934782, -0.001927641, 0.000224111, & +&-0.000799674, 0.0031425, 0.002685319, 0.000638466, -0.001844761, 0.000791131, 0.002147809, -0.000292672, 0.000796011, -0& +&.002757138, 0.00081644, -0.001594433, 0.001314757, 0.003304581, 0.001067895, 0.002629034, 0.002043421, 0.000872193, 0.00& +&1517117, 0.003486839, 0.002212056, -0.00208205, -0.000295755, -0.002581874, -8.6271e-05, -0.002360287, 0.002682895, 0.00& +&2060178, 0.001629503, -0.003717077, 0.000607611, 0.000571912, -0.003502962, -0.003658487, -0.001864671, -0.001876596, 0.& +&001909275, 0.001892723, 0.000944767, 0.000920241, 0.000625107, 0.000557347, -0.000716562, -0.00083606, 0.001389662, 0.00& +&1378073, -0.003187718, -0.003241916, -0.00194218, -0.001987381, -0.000297617, -0.000318654, -0.000894704, -0.000964015, & +&0.001681133, 0.001652163, -0.000596281, -0.000667451, -0.001328175, -0.001465484, 0.001065658, 0.001010004, 0.000324072,& +& 0.002033545, -0.000667932, -0.003931938, -0.003973924 /) diff --git a/DB/xtb/carbondisulfide.fh b/DB/xtb/carbondisulfide.fh new file mode 100644 index 0000000..434ca0c --- /dev/null +++ b/DB/xtb/carbondisulfide.fh @@ -0,0 +1,169 @@ +!>COSMO file for carbondisulfide from xtb +real(wp), parameter :: area_carbondisulfide_xtb = 160.4345463815451, volume_carbondisulfide_xtb = 0, energy_carbondisulf& +&ide_xtb = -8.6150843293 +integer, parameter, dimension(3) :: aid_carbondisulfide_xtb = (/ 1, 2, 3 /) +real(wp), parameter, dimension(3,3) :: axyz_carbondisulfide_xtb = reshape(btoa*(/ [0.0, 0.0, -2.95024088341573], [0.0, 0& +&.0, 2.95024088341573], [0.0, 0.0, 0.0] /), shape(axyz_carbondisulfide_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(3) :: aelement_carbondisulfide_xtb = (/ 's', 's', 'c' /) +integer, parameter, dimension(230) :: sid_carbondisulfide_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& +& 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& +& 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2,& +& 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,& +& 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,& +& 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3,& +& 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 /) +real(wp), parameter, dimension(230,3) :: sxyz_carbondisulfide_xtb = reshape(btoa*(/ [4.815138378, 0.0, -2.950240883], [-& +&4.815138378, 0.0, -2.950240883], [0.0, 4.815138378, -2.950240883], [0.0, -4.815138378, -2.950240883], [0.0, 0.0, -7.7653& +&79262], [2.780021439, 2.780021439, -0.170219444], [-2.780021439, 2.780021439, -0.170219444], [2.780021439, -2.780021439,& +& -0.170219444], [-2.780021439, -2.780021439, -0.170219444], [2.780021439, 2.780021439, -5.730262322], [-2.780021439, 2.7& +&80021439, -5.730262322], [2.780021439, -2.780021439, -5.730262322], [-2.780021439, -2.780021439, -5.730262322], [0.89135& +&74, 0.8913574, -7.597446665], [-0.8913574, 0.8913574, -7.597446665], [0.8913574, -0.8913574, -7.597446665], [-0.8913574,& +& -0.8913574, -7.597446665], [0.8913574, 4.647205781, -2.058883483], [-0.8913574, 4.647205781, -2.058883483], [0.8913574,& +& -4.647205781, -2.058883483], [-0.8913574, -4.647205781, -2.058883483], [0.8913574, 4.647205781, -3.841598284], [-0.8913& +&574, 4.647205781, -3.841598284], [0.8913574, -4.647205781, -3.841598284], [-0.8913574, -4.647205781, -3.841598284], [4.6& +&47205781, 0.8913574, -2.058883483], [-4.647205781, 0.8913574, -2.058883483], [4.647205781, -0.8913574, -2.058883483], [-& +&4.647205781, -0.8913574, -2.058883483], [4.647205781, 0.8913574, -3.841598284], [-4.647205781, 0.8913574, -3.841598284],& +& [4.647205781, -0.8913574, -3.841598284], [-4.647205781, -0.8913574, -3.841598284], [3.324472887, 3.324472887, -1.910376& +&639], [-3.324472887, 3.324472887, -1.910376639], [3.324472887, -3.324472887, -1.910376639], [-3.324472887, -3.324472887,& +& -1.910376639], [3.324472887, 3.324472887, -3.990105127], [-3.324472887, 3.324472887, -3.990105127], [3.324472887, -3.32& +&4472887, -3.990105127], [-3.324472887, -3.324472887, -3.990105127], [3.324472887, 1.039864244, -6.274713771], [-3.324472& +&887, 1.039864244, -6.274713771], [3.324472887, -1.039864244, -6.274713771], [-3.324472887, -1.039864244, -6.274713771], & +&[1.039864244, 3.324472887, -6.274713771], [-1.039864244, 3.324472887, -6.274713771], [1.039864244, -3.324472887, -6.2747& +&13771], [-1.039864244, -3.324472887, -6.274713771], [1.905299568, 1.905299568, -6.940883027], [-1.905299568, 1.905299568& +&, -6.940883027], [1.905299568, -1.905299568, -6.940883027], [-1.905299568, -1.905299568, -6.940883027], [1.905299568, 3.& +&990642144, -1.044941316], [-1.905299568, 3.990642144, -1.044941316], [1.905299568, -3.990642144, -1.044941316], [-1.9052& +&99568, -3.990642144, -1.044941316], [1.905299568, 3.990642144, -4.855540451], [-1.905299568, 3.990642144, -4.855540451],& +& [1.905299568, -3.990642144, -4.855540451], [-1.905299568, -3.990642144, -4.855540451], [3.990642144, 1.905299568, -1.04& +&4941316], [-3.990642144, 1.905299568, -1.044941316], [3.990642144, -1.905299568, -1.044941316], [-3.990642144, -1.905299& +&568, -1.044941316], [3.990642144, 1.905299568, -4.855540451], [-3.990642144, 1.905299568, -4.855540451], [3.990642144, -& +&1.905299568, -4.855540451], [-3.990642144, -1.905299568, -4.855540451], [2.30341307, 4.228456673, -2.950240883], [-2.303& +&41307, 4.228456673, -2.950240883], [2.30341307, -4.228456673, -2.950240883], [-2.30341307, -4.228456673, -2.950240883], & +&[4.228456673, 2.30341307, -2.950240883], [-4.228456673, 2.30341307, -2.950240883], [4.228456673, -2.30341307, -2.9502408& +&83], [-4.228456673, -2.30341307, -2.950240883], [2.30341307, 0.0, -7.178697556], [-2.30341307, 0.0, -7.178697556], [4.22& +&8456673, 0.0, -0.646827814], [-4.228456673, 0.0, -0.646827814], [4.228456673, 0.0, -5.253653953], [-4.228456673, 0.0, -5& +&.253653953], [0.0, 2.30341307, -7.178697556], [0.0, -2.30341307, -7.178697556], [0.0, 4.228456673, -0.646827814], [0.0, & +&-4.228456673, -0.646827814], [0.0, 4.228456673, -5.253653953], [0.0, -4.228456673, -5.253653953], [4.815138378, 0.0, 2.9& +&50240883], [-4.815138378, 0.0, 2.950240883], [0.0, 4.815138378, 2.950240883], [0.0, -4.815138378, 2.950240883], [0.0, 0.& +&0, 7.765379262], [2.780021439, 2.780021439, 5.730262322], [-2.780021439, 2.780021439, 5.730262322], [2.780021439, -2.780& +&021439, 5.730262322], [-2.780021439, -2.780021439, 5.730262322], [2.780021439, 2.780021439, 0.170219444], [-2.780021439,& +& 2.780021439, 0.170219444], [2.780021439, -2.780021439, 0.170219444], [-2.780021439, -2.780021439, 0.170219444], [0.8913& +&574, 0.8913574, 7.597446665], [-0.8913574, 0.8913574, 7.597446665], [0.8913574, -0.8913574, 7.597446665], [-0.8913574, -& +&0.8913574, 7.597446665], [0.8913574, 4.647205781, 3.841598284], [-0.8913574, 4.647205781, 3.841598284], [0.8913574, -4.6& +&47205781, 3.841598284], [-0.8913574, -4.647205781, 3.841598284], [0.8913574, 4.647205781, 2.058883483], [-0.8913574, 4.6& +&47205781, 2.058883483], [0.8913574, -4.647205781, 2.058883483], [-0.8913574, -4.647205781, 2.058883483], [4.647205781, 0& +&.8913574, 3.841598284], [-4.647205781, 0.8913574, 3.841598284], [4.647205781, -0.8913574, 3.841598284], [-4.647205781, -& +&0.8913574, 3.841598284], [4.647205781, 0.8913574, 2.058883483], [-4.647205781, 0.8913574, 2.058883483], [4.647205781, -0& +&.8913574, 2.058883483], [-4.647205781, -0.8913574, 2.058883483], [3.324472887, 3.324472887, 3.990105127], [-3.324472887,& +& 3.324472887, 3.990105127], [3.324472887, -3.324472887, 3.990105127], [-3.324472887, -3.324472887, 3.990105127], [3.3244& +&72887, 3.324472887, 1.910376639], [-3.324472887, 3.324472887, 1.910376639], [3.324472887, -3.324472887, 1.910376639], [-& +&3.324472887, -3.324472887, 1.910376639], [3.324472887, 1.039864244, 6.274713771], [-3.324472887, 1.039864244, 6.27471377& +&1], [3.324472887, -1.039864244, 6.274713771], [-3.324472887, -1.039864244, 6.274713771], [1.039864244, 3.324472887, 6.27& +&4713771], [-1.039864244, 3.324472887, 6.274713771], [1.039864244, -3.324472887, 6.274713771], [-1.039864244, -3.32447288& +&7, 6.274713771], [1.905299568, 1.905299568, 6.940883027], [-1.905299568, 1.905299568, 6.940883027], [1.905299568, -1.905& +&299568, 6.940883027], [-1.905299568, -1.905299568, 6.940883027], [1.905299568, 3.990642144, 4.855540451], [-1.905299568,& +& 3.990642144, 4.855540451], [1.905299568, -3.990642144, 4.855540451], [-1.905299568, -3.990642144, 4.855540451], [1.9052& +&99568, 3.990642144, 1.044941316], [-1.905299568, 3.990642144, 1.044941316], [1.905299568, -3.990642144, 1.044941316], [-& +&1.905299568, -3.990642144, 1.044941316], [3.990642144, 1.905299568, 4.855540451], [-3.990642144, 1.905299568, 4.85554045& +&1], [3.990642144, -1.905299568, 4.855540451], [-3.990642144, -1.905299568, 4.855540451], [3.990642144, 1.905299568, 1.04& +&4941316], [-3.990642144, 1.905299568, 1.044941316], [3.990642144, -1.905299568, 1.044941316], [-3.990642144, -1.90529956& +&8, 1.044941316], [2.30341307, 4.228456673, 2.950240883], [-2.30341307, 4.228456673, 2.950240883], [2.30341307, -4.228456& +&673, 2.950240883], [-2.30341307, -4.228456673, 2.950240883], [4.228456673, 2.30341307, 2.950240883], [-4.228456673, 2.30& +&341307, 2.950240883], [4.228456673, -2.30341307, 2.950240883], [-4.228456673, -2.30341307, 2.950240883], [2.30341307, 0.& +&0, 7.178697556], [-2.30341307, 0.0, 7.178697556], [4.228456673, 0.0, 5.253653953], [-4.228456673, 0.0, 5.253653953], [4.& +&228456673, 0.0, 0.646827814], [-4.228456673, 0.0, 0.646827814], [0.0, 2.30341307, 7.178697556], [0.0, -2.30341307, 7.178& +&697556], [0.0, 4.228456673, 5.253653953], [0.0, -4.228456673, 5.253653953], [0.0, 4.228456673, 0.646827814], [0.0, -4.22& +&8456673, 0.646827814], [4.231247049, 0.0, 0.0], [-4.231247049, 0.0, 0.0], [0.0, 4.231247049, 0.0], [0.0, -4.231247049, 0& +&.0], [0.783269986, 4.083678226, 0.783269986], [-0.783269986, 4.083678226, 0.783269986], [0.783269986, -4.083678226, 0.78& +&3269986], [-0.783269986, -4.083678226, 0.783269986], [0.783269986, 4.083678226, -0.783269986], [-0.783269986, 4.08367822& +&6, -0.783269986], [0.783269986, -4.083678226, -0.783269986], [-0.783269986, -4.083678226, -0.783269986], [4.083678226, 0& +&.783269986, 0.783269986], [-4.083678226, 0.783269986, 0.783269986], [4.083678226, -0.783269986, 0.783269986], [-4.083678& +&226, -0.783269986, 0.783269986], [4.083678226, 0.783269986, -0.783269986], [-4.083678226, 0.783269986, -0.783269986], [4& +&.083678226, -0.783269986, -0.783269986], [-4.083678226, -0.783269986, -0.783269986], [2.921342024, 2.921342024, 0.913768& +&654], [-2.921342024, 2.921342024, 0.913768654], [2.921342024, -2.921342024, 0.913768654], [-2.921342024, -2.921342024, 0& +&.913768654], [2.921342024, 2.921342024, -0.913768654], [-2.921342024, 2.921342024, -0.913768654], [2.921342024, -2.92134& +&2024, -0.913768654], [-2.921342024, -2.921342024, -0.913768654], [1.674259915, 3.506730538, 1.674259915], [-1.674259915,& +& 3.506730538, 1.674259915], [1.674259915, -3.506730538, 1.674259915], [-1.674259915, -3.506730538, 1.674259915], [1.6742& +&59915, 3.506730538, -1.674259915], [-1.674259915, 3.506730538, -1.674259915], [1.674259915, -3.506730538, -1.674259915],& +& [-1.674259915, -3.506730538, -1.674259915], [3.506730538, 1.674259915, 1.674259915], [-3.506730538, 1.674259915, 1.6742& +&59915], [3.506730538, -1.674259915, 1.674259915], [-3.506730538, -1.674259915, 1.674259915], [3.506730538, 1.674259915, & +&-1.674259915], [-3.506730538, 1.674259915, -1.674259915], [3.506730538, -1.674259915, -1.674259915], [-3.506730538, -1.6& +&74259915, -1.674259915], [2.024097542, 3.715707299, 0.0], [-2.024097542, 3.715707299, 0.0], [2.024097542, -3.715707299, & +&0.0], [-2.024097542, -3.715707299, 0.0], [3.715707299, 2.024097542, 0.0], [-3.715707299, 2.024097542, 0.0], [3.715707299& +&, -2.024097542, 0.0], [-3.715707299, -2.024097542, 0.0] /), shape(sxyz_carbondisulfide_xtb),order=(/2,1/)) +real(wp), parameter, dimension(230) :: sarea_carbondisulfide_xtb = (/ 0.312343428, 0.312343428, 0.312343428, 0.312343428& +&, 0.312343428, 0.799057837, 0.799057837, 0.799057837, 0.799057837, 0.799057837, 0.799057837, 0.799057837, 0.799057837, 0& +&.669984572, 0.669984572, 0.669984572, 0.669984572, 0.669984572, 0.669984572, 0.669984572, 0.669984572, 0.669984572, 0.66& +&9984572, 0.669984572, 0.669984572, 0.669984572, 0.669984572, 0.669984572, 0.669984572, 0.669984572, 0.669984572, 0.66998& +&4572, 0.669984572, 0.81122086, 0.81122086, 0.81122086, 0.81122086, 0.81122086, 0.81122086, 0.81122086, 0.81122086, 0.811& +&22086, 0.81122086, 0.81122086, 0.81122086, 0.81122086, 0.81122086, 0.81122086, 0.81122086, 0.782881567, 0.782881567, 0.7& +&82881567, 0.782881567, 0.782881567, 0.782881567, 0.782881567, 0.782881567, 0.782881567, 0.782881567, 0.782881567, 0.7828& +&81567, 0.782881567, 0.782881567, 0.782881567, 0.782881567, 0.782881567, 0.782881567, 0.782881567, 0.782881567, 0.7910016& +&8, 0.79100168, 0.79100168, 0.79100168, 0.79100168, 0.79100168, 0.79100168, 0.79100168, 0.79100168, 0.79100168, 0.7910016& +&8, 0.79100168, 0.79100168, 0.79100168, 0.79100168, 0.79100168, 0.79100168, 0.79100168, 0.79100168, 0.79100168, 0.3123434& +&28, 0.312343428, 0.312343428, 0.312343428, 0.312343428, 0.799057837, 0.799057837, 0.799057837, 0.799057837, 0.799057837,& +& 0.799057837, 0.799057837, 0.799057837, 0.669984572, 0.669984572, 0.669984572, 0.669984572, 0.669984572, 0.669984572, 0.& +&669984572, 0.669984572, 0.669984572, 0.669984572, 0.669984572, 0.669984572, 0.669984572, 0.669984572, 0.669984572, 0.669& +&984572, 0.669984572, 0.669984572, 0.669984572, 0.669984572, 0.81122086, 0.81122086, 0.81122086, 0.81122086, 0.81122086, & +&0.81122086, 0.81122086, 0.81122086, 0.81122086, 0.81122086, 0.81122086, 0.81122086, 0.81122086, 0.81122086, 0.81122086, & +&0.81122086, 0.782881567, 0.782881567, 0.782881567, 0.782881567, 0.782881567, 0.782881567, 0.782881567, 0.782881567, 0.78& +&2881567, 0.782881567, 0.782881567, 0.782881567, 0.782881567, 0.782881567, 0.782881567, 0.782881567, 0.782881567, 0.78288& +&1567, 0.782881567, 0.782881567, 0.79100168, 0.79100168, 0.79100168, 0.79100168, 0.79100168, 0.79100168, 0.79100168, 0.79& +&100168, 0.79100168, 0.79100168, 0.79100168, 0.79100168, 0.79100168, 0.79100168, 0.79100168, 0.79100168, 0.79100168, 0.79& +&100168, 0.79100168, 0.79100168, 0.241185721, 0.241185721, 0.241185721, 0.241185721, 0.517349488, 0.517349488, 0.51734948& +&8, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, & +&0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.6& +&26409493, 0.626409493, 0.626409493, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.6045& +&26425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.6045264& +&25, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623 /) +real(wp), parameter, dimension(230) :: su_carbondisulfide_xtb = (/ -2.7243e-05, -2.7243e-05, -2.7243e-05, -2.7243e-05, -& +&0.000513881, -0.000220122, -0.000220122, -0.000220122, -0.000220122, -0.000379453, -0.000379453, -0.000379453, -0.000379& +&453, -0.000467006, -0.000467006, -0.000467006, -0.000467006, 3.2148e-05, 3.2148e-05, 3.2148e-05, 3.2148e-05, -0.00017639& +&5, -0.000176395, -0.000176395, -0.000176395, 3.2148e-05, 3.2148e-05, 3.2148e-05, 3.2148e-05, -0.000176395, -0.000176395,& +& -0.000176395, -0.000176395, 4.3921e-05, 4.3921e-05, 4.3921e-05, 4.3921e-05, -0.000220463, -0.000220463, -0.000220463, -& +&0.000220463, -0.000387447, -0.000387447, -0.000387447, -0.000387447, -0.000387447, -0.000387447, -0.000387447, -0.000387& +&447, -0.000381542, -0.000381542, -0.000381542, -0.000381542, -6.354e-05, -6.354e-05, -6.354e-05, -6.354e-05, -0.00033504& +&5, -0.000335045, -0.000335045, -0.000335045, -6.354e-05, -6.354e-05, -6.354e-05, -6.354e-05, -0.000335045, -0.000335045,& +& -0.000335045, -0.000335045, -3.818e-05, -3.818e-05, -3.818e-05, -3.818e-05, -3.818e-05, -3.818e-05, -3.818e-05, -3.818e& +&-05, -0.000405193, -0.000405193, -0.000198702, -0.000198702, -0.0003698, -0.0003698, -0.000405193, -0.000405193, -0.0001& +&98702, -0.000198702, -0.0003698, -0.0003698, -2.7243e-05, -2.7243e-05, -2.7243e-05, -2.7243e-05, -0.000513881, -0.000379& +&453, -0.000379453, -0.000379453, -0.000379453, -0.000220122, -0.000220122, -0.000220122, -0.000220122, -0.000467006, -0.& +&000467006, -0.000467006, -0.000467006, -0.000176395, -0.000176395, -0.000176395, -0.000176395, 3.2148e-05, 3.2148e-05, 3& +&.2148e-05, 3.2148e-05, -0.000176395, -0.000176395, -0.000176395, -0.000176395, 3.2148e-05, 3.2148e-05, 3.2148e-05, 3.214& +&8e-05, -0.000220463, -0.000220463, -0.000220463, -0.000220463, 4.3921e-05, 4.3921e-05, 4.3921e-05, 4.3921e-05, -0.000387& +&447, -0.000387447, -0.000387447, -0.000387447, -0.000387447, -0.000387447, -0.000387447, -0.000387447, -0.000381542, -0.& +&000381542, -0.000381542, -0.000381542, -0.000335045, -0.000335045, -0.000335045, -0.000335045, -6.354e-05, -6.354e-05, -& +&6.354e-05, -6.354e-05, -0.000335045, -0.000335045, -0.000335045, -0.000335045, -6.354e-05, -6.354e-05, -6.354e-05, -6.35& +&4e-05, -3.818e-05, -3.818e-05, -3.818e-05, -3.818e-05, -3.818e-05, -3.818e-05, -3.818e-05, -3.818e-05, -0.000405193, -0.& +&000405193, -0.0003698, -0.0003698, -0.000198702, -0.000198702, -0.000405193, -0.000405193, -0.0003698, -0.0003698, -0.00& +&0198702, -0.000198702, 0.001398411, 0.001398411, 0.001398411, 0.001398411, 0.001415064, 0.001415064, 0.001415064, 0.0014& +&15064, 0.001415064, 0.001415064, 0.001415064, 0.001415064, 0.001415064, 0.001415064, 0.001415064, 0.001415064, 0.0014150& +&64, 0.001415064, 0.001415064, 0.001415064, 0.001379017, 0.001379017, 0.001379017, 0.001379017, 0.001379017, 0.001379017,& +& 0.001379017, 0.001379017, 0.000155474, 0.000155474, 0.000155474, 0.000155474, 0.000155474, 0.000155474, 0.000155474, 0.& +&000155474, 0.000155474, 0.000155474, 0.000155474, 0.000155474, 0.000155474, 0.000155474, 0.000155474, 0.000155474, 0.001& +&431748, 0.001431748, 0.001431748, 0.001431748, 0.001431748, 0.001431748, 0.001431748, 0.001431748 /) +real(wp), parameter, dimension(230) :: spot_carbondisulfide_xtb = (/ 0.001550636, 0.001550636, 0.001550636, 0.001550636,& +& -0.004437444, 0.010348803, 0.010348803, 0.010348803, 0.010348803, -0.002534926, -0.002534926, -0.002534926, -0.00253492& +&6, -0.004301948, -0.004301948, -0.004301948, -0.004301948, 0.003550642, 0.003550642, 0.003550642, 0.003550642, -3.5414e-& +&05, -3.5414e-05, -3.5414e-05, -3.5414e-05, 0.003550642, 0.003550642, 0.003550642, 0.003550642, -3.5414e-05, -3.5414e-05,& +& -3.5414e-05, -3.5414e-05, 0.003937079, 0.003937079, 0.003937079, 0.003937079, -0.000268996, -0.000268996, -0.000268996,& +& -0.000268996, -0.003106218, -0.003106218, -0.003106218, -0.003106218, -0.003106218, -0.003106218, -0.003106218, -0.0031& +&06218, -0.003738926, -0.003738926, -0.003738926, -0.003738926, 0.006605403, 0.006605403, 0.006605403, 0.006605403, -0.00& +&1492474, -0.001492474, -0.001492474, -0.001492474, 0.006605403, 0.006605403, 0.006605403, 0.006605403, -0.001492474, -0.& +&001492474, -0.001492474, -0.001492474, 0.001550636, 0.001550636, 0.001550636, 0.001550636, 0.001550636, 0.001550636, 0.0& +&01550636, 0.001550636, -0.003949279, -0.003949279, 0.00814389, 0.00814389, -0.001987965, -0.001987965, -0.003949279, -0.& +&003949279, 0.00814389, 0.00814389, -0.001987965, -0.001987965, 0.001550636, 0.001550636, 0.001550636, 0.001550636, -0.00& +&4437444, -0.002534926, -0.002534926, -0.002534926, -0.002534926, 0.010348803, 0.010348803, 0.010348803, 0.010348803, -0.& +&004301948, -0.004301948, -0.004301948, -0.004301948, -3.5414e-05, -3.5414e-05, -3.5414e-05, -3.5414e-05, 0.003550642, 0.& +&003550642, 0.003550642, 0.003550642, -3.5414e-05, -3.5414e-05, -3.5414e-05, -3.5414e-05, 0.003550642, 0.003550642, 0.003& +&550642, 0.003550642, -0.000268996, -0.000268996, -0.000268996, -0.000268996, 0.003937079, 0.003937079, 0.003937079, 0.00& +&3937079, -0.003106218, -0.003106218, -0.003106218, -0.003106218, -0.003106218, -0.003106218, -0.003106218, -0.003106218,& +& -0.003738926, -0.003738926, -0.003738926, -0.003738926, -0.001492474, -0.001492474, -0.001492474, -0.001492474, 0.00660& +&5403, 0.006605403, 0.006605403, 0.006605403, -0.001492474, -0.001492474, -0.001492474, -0.001492474, 0.006605403, 0.0066& +&05403, 0.006605403, 0.006605403, 0.001550636, 0.001550636, 0.001550636, 0.001550636, 0.001550636, 0.001550636, 0.0015506& +&36, 0.001550636, -0.003949279, -0.003949279, -0.001987965, -0.001987965, 0.00814389, 0.00814389, -0.003949279, -0.003949& +&279, -0.001987965, -0.001987965, 0.00814389, 0.00814389, 0.008675823, 0.008675823, 0.008675823, 0.008675823, 0.00821766,& +& 0.00821766, 0.00821766, 0.00821766, 0.00821766, 0.00821766, 0.00821766, 0.00821766, 0.00821766, 0.00821766, 0.00821766,& +& 0.00821766, 0.00821766, 0.00821766, 0.00821766, 0.00821766, 0.008047134, 0.008047134, 0.008047134, 0.008047134, 0.00804& +&7134, 0.008047134, 0.008047134, 0.008047134, 0.006396268, 0.006396268, 0.006396268, 0.006396268, 0.006396268, 0.00639626& +&8, 0.006396268, 0.006396268, 0.006396268, 0.006396268, 0.006396268, 0.006396268, 0.006396268, 0.006396268, 0.006396268, & +&0.006396268, 0.008675823, 0.008675823, 0.008675823, 0.008675823, 0.008675823, 0.008675823, 0.008675823, 0.008675823 /) diff --git a/DB/xtb/carbontet.fh b/DB/xtb/carbontet.fh new file mode 100644 index 0000000..967aca1 --- /dev/null +++ b/DB/xtb/carbontet.fh @@ -0,0 +1,221 @@ +!>COSMO file for carbontet from xtb +real(wp), parameter :: area_carbontet_xtb = 194.388182940101, volume_carbontet_xtb = 0, energy_carbontet_xtb = -20.3209994949 +integer, parameter, dimension(5) :: aid_carbontet_xtb = (/ 1, 2, 3, 4, 5 /) +real(wp), parameter, dimension(5,3) :: axyz_carbontet_xtb = reshape(btoa*(/ [1.95063865649722, -1.95063865649722, 1.9506& +&3865649722], [-1.95063865649722, 1.95063865649722, 1.95063865649722], [-1.95063865649722, -1.95063865649722, -1.95063865& +&649722], [1.95063865649722, 1.95063865649722, -1.95063865649722], [0.0, 0.0, 0.0] /), shape(axyz_carbontet_xtb),order=(/& +&2,1/)) +character(len=2), parameter, dimension(5) :: aelement_carbontet_xtb = (/ 'cl', 'cl', 'cl', 'cl', 'c' /) +integer, parameter, dimension(296) :: sid_carbontet_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& +& 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& +& 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,& +& 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,& +& 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3,& +& 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4,& +& 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4,& +& 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5 /) +real(wp), parameter, dimension(296,3) :: sxyz_carbontet_xtb = reshape(btoa*(/ [6.457585985, -1.950638656, 1.950638656], & +&[1.950638656, -6.457585985, 1.950638656], [1.950638656, -1.950638656, 6.457585985], [4.55272591, 0.651448597, 4.55272591& +&], [4.55272591, -4.55272591, 4.55272591], [-0.651448597, -4.55272591, 4.55272591], [4.55272591, -4.55272591, -0.65144859& +&7], [2.784945075, -1.116332238, 6.300401849], [1.116332238, -1.116332238, 6.300401849], [2.784945075, -2.784945075, 6.30& +&0401849], [1.116332238, -2.784945075, 6.300401849], [2.784945075, -2.784945075, -2.399124536], [2.784945075, 2.399124536& +&, 2.784945075], [2.784945075, -6.300401849, 2.784945075], [1.116332238, -6.300401849, 2.784945075], [2.784945075, -6.300& +&401849, 1.116332238], [1.116332238, -6.300401849, 1.116332238], [6.300401849, -1.116332238, 2.784945075], [6.300401849, & +&-2.784945075, 2.784945075], [-2.399124536, -2.784945075, 2.784945075], [6.300401849, -1.116332238, 1.116332238], [6.3004& +&01849, -2.784945075, 1.116332238], [5.062329956, 1.161052643, 2.923946796], [5.062329956, -5.062329956, 2.923946796], [-& +&1.161052643, -5.062329956, 2.923946796], [5.062329956, 1.161052643, 0.977330517], [5.062329956, -5.062329956, 0.97733051& +&7], [-1.161052643, -5.062329956, 0.977330517], [5.062329956, -0.977330517, 5.062329956], [-1.161052643, -0.977330517, 5.& +&062329956], [5.062329956, -2.923946796, 5.062329956], [-1.161052643, -2.923946796, 5.062329956], [5.062329956, -0.977330& +&517, -1.161052643], [5.062329956, -2.923946796, -1.161052643], [2.923946796, 1.161052643, 5.062329956], [0.977330517, 1.& +&161052643, 5.062329956], [2.923946796, -5.062329956, 5.062329956], [0.977330517, -5.062329956, 5.062329956], [2.92394679& +&6, -5.062329956, -1.161052643], [0.977330517, -5.062329956, -1.161052643], [3.73399027, -0.167287043, 5.68586131], [0.16& +&7287043, -0.167287043, 5.68586131], [3.73399027, -3.73399027, 5.68586131], [0.167287043, -3.73399027, 5.68586131], [3.73& +&399027, -3.73399027, -1.784583997], [3.73399027, 1.784583997, 3.73399027], [3.73399027, -5.68586131, 3.73399027], [0.167& +&287043, -5.68586131, 3.73399027], [3.73399027, -5.68586131, 0.167287043], [0.167287043, -5.68586131, 0.167287043], [5.68& +&586131, -0.167287043, 3.73399027], [5.68586131, -3.73399027, 3.73399027], [-1.784583997, -3.73399027, 3.73399027], [5.68& +&586131, -0.167287043, 0.167287043], [5.68586131, -3.73399027, 0.167287043], [4.106622673, 2.0071773, 1.950638656], [4.10& +&6622673, -5.908454613, 1.950638656], [-0.20534536, -5.908454613, 1.950638656], [5.908454613, 0.20534536, 1.950638656], [& +&5.908454613, -4.106622673, 1.950638656], [-2.0071773, -4.106622673, 1.950638656], [4.106622673, -1.950638656, 5.90845461& +&3], [-0.20534536, -1.950638656, 5.908454613], [4.106622673, -1.950638656, -2.0071773], [5.908454613, -1.950638656, 4.106& +&622673], [-2.0071773, -1.950638656, 4.106622673], [5.908454613, -1.950638656, -0.20534536], [1.950638656, 0.20534536, 5.& +&908454613], [1.950638656, -4.106622673, 5.908454613], [1.950638656, -4.106622673, -2.0071773], [1.950638656, 2.0071773, & +&4.106622673], [1.950638656, -5.908454613, 4.106622673], [1.950638656, -5.908454613, -0.20534536], [-6.457585985, 1.95063& +&8656, 1.950638656], [-1.950638656, 6.457585985, 1.950638656], [-1.950638656, 1.950638656, 6.457585985], [0.651448597, 4.& +&55272591, 4.55272591], [-4.55272591, 4.55272591, 4.55272591], [-4.55272591, -0.651448597, 4.55272591], [-4.55272591, 4.5& +&5272591, -0.651448597], [-1.116332238, 2.784945075, 6.300401849], [-2.784945075, 2.784945075, 6.300401849], [-1.11633223& +&8, 1.116332238, 6.300401849], [-2.784945075, 1.116332238, 6.300401849], [-2.784945075, 2.784945075, -2.399124536], [-1.1& +&16332238, 6.300401849, 2.784945075], [-2.784945075, 6.300401849, 2.784945075], [-2.784945075, -2.399124536, 2.784945075]& +&, [-1.116332238, 6.300401849, 1.116332238], [-2.784945075, 6.300401849, 1.116332238], [2.399124536, 2.784945075, 2.78494& +&5075], [-6.300401849, 2.784945075, 2.784945075], [-6.300401849, 1.116332238, 2.784945075], [-6.300401849, 2.784945075, 1& +&.116332238], [-6.300401849, 1.116332238, 1.116332238], [1.161052643, 5.062329956, 2.923946796], [-5.062329956, 5.0623299& +&56, 2.923946796], [-5.062329956, -1.161052643, 2.923946796], [1.161052643, 5.062329956, 0.977330517], [-5.062329956, 5.0& +&62329956, 0.977330517], [-5.062329956, -1.161052643, 0.977330517], [1.161052643, 2.923946796, 5.062329956], [-5.06232995& +&6, 2.923946796, 5.062329956], [1.161052643, 0.977330517, 5.062329956], [-5.062329956, 0.977330517, 5.062329956], [-5.062& +&329956, 2.923946796, -1.161052643], [-5.062329956, 0.977330517, -1.161052643], [-0.977330517, 5.062329956, 5.062329956],& +& [-2.923946796, 5.062329956, 5.062329956], [-0.977330517, -1.161052643, 5.062329956], [-2.923946796, -1.161052643, 5.062& +&329956], [-0.977330517, 5.062329956, -1.161052643], [-2.923946796, 5.062329956, -1.161052643], [-0.167287043, 3.73399027& +&, 5.68586131], [-3.73399027, 3.73399027, 5.68586131], [-0.167287043, 0.167287043, 5.68586131], [-3.73399027, 0.167287043& +&, 5.68586131], [-3.73399027, 3.73399027, -1.784583997], [-0.167287043, 5.68586131, 3.73399027], [-3.73399027, 5.68586131& +&, 3.73399027], [-3.73399027, -1.784583997, 3.73399027], [-0.167287043, 5.68586131, 0.167287043], [-3.73399027, 5.6858613& +&1, 0.167287043], [1.784583997, 3.73399027, 3.73399027], [-5.68586131, 3.73399027, 3.73399027], [-5.68586131, 0.167287043& +&, 3.73399027], [-5.68586131, 3.73399027, 0.167287043], [-5.68586131, 0.167287043, 0.167287043], [0.20534536, 5.908454613& +&, 1.950638656], [-4.106622673, 5.908454613, 1.950638656], [-4.106622673, -2.0071773, 1.950638656], [2.0071773, 4.1066226& +&73, 1.950638656], [-5.908454613, 4.106622673, 1.950638656], [-5.908454613, -0.20534536, 1.950638656], [0.20534536, 1.950& +&638656, 5.908454613], [-4.106622673, 1.950638656, 5.908454613], [-4.106622673, 1.950638656, -2.0071773], [2.0071773, 1.9& +&50638656, 4.106622673], [-5.908454613, 1.950638656, 4.106622673], [-5.908454613, 1.950638656, -0.20534536], [-1.95063865& +&6, 4.106622673, 5.908454613], [-1.950638656, -0.20534536, 5.908454613], [-1.950638656, 4.106622673, -2.0071773], [-1.950& +&638656, 5.908454613, 4.106622673], [-1.950638656, -2.0071773, 4.106622673], [-1.950638656, 5.908454613, -0.20534536], [-& +&6.457585985, -1.950638656, -1.950638656], [-1.950638656, -6.457585985, -1.950638656], [-1.950638656, -1.950638656, -6.45& +&7585985], [-4.55272591, -4.55272591, 0.651448597], [-4.55272591, 0.651448597, -4.55272591], [0.651448597, -4.55272591, -& +&4.55272591], [-4.55272591, -4.55272591, -4.55272591], [-2.784945075, -2.784945075, 2.399124536], [-1.116332238, -1.11633& +&2238, -6.300401849], [-2.784945075, -1.116332238, -6.300401849], [-1.116332238, -2.784945075, -6.300401849], [-2.7849450& +&75, -2.784945075, -6.300401849], [-1.116332238, -6.300401849, -1.116332238], [-2.784945075, -6.300401849, -1.116332238],& +& [-2.784945075, 2.399124536, -2.784945075], [-1.116332238, -6.300401849, -2.784945075], [-2.784945075, -6.300401849, -2.& +&784945075], [-6.300401849, -1.116332238, -1.116332238], [-6.300401849, -2.784945075, -1.116332238], [-6.300401849, -1.11& +&6332238, -2.784945075], [2.399124536, -2.784945075, -2.784945075], [-6.300401849, -2.784945075, -2.784945075], [-5.06232& +&9956, 1.161052643, -0.977330517], [1.161052643, -5.062329956, -0.977330517], [-5.062329956, -5.062329956, -0.977330517],& +& [-5.062329956, 1.161052643, -2.923946796], [1.161052643, -5.062329956, -2.923946796], [-5.062329956, -5.062329956, -2.9& +&23946796], [-5.062329956, -0.977330517, 1.161052643], [-5.062329956, -2.923946796, 1.161052643], [1.161052643, -0.977330& +&517, -5.062329956], [-5.062329956, -0.977330517, -5.062329956], [1.161052643, -2.923946796, -5.062329956], [-5.062329956& +&, -2.923946796, -5.062329956], [-0.977330517, -5.062329956, 1.161052643], [-2.923946796, -5.062329956, 1.161052643], [-0& +&.977330517, 1.161052643, -5.062329956], [-2.923946796, 1.161052643, -5.062329956], [-0.977330517, -5.062329956, -5.06232& +&9956], [-2.923946796, -5.062329956, -5.062329956], [-3.73399027, -3.73399027, 1.784583997], [-0.167287043, -0.167287043,& +& -5.68586131], [-3.73399027, -0.167287043, -5.68586131], [-0.167287043, -3.73399027, -5.68586131], [-3.73399027, -3.7339& +&9027, -5.68586131], [-0.167287043, -5.68586131, -0.167287043], [-3.73399027, -5.68586131, -0.167287043], [-3.73399027, 1& +&.784583997, -3.73399027], [-0.167287043, -5.68586131, -3.73399027], [-3.73399027, -5.68586131, -3.73399027], [-5.6858613& +&1, -0.167287043, -0.167287043], [-5.68586131, -3.73399027, -0.167287043], [-5.68586131, -0.167287043, -3.73399027], [1.7& +&84583997, -3.73399027, -3.73399027], [-5.68586131, -3.73399027, -3.73399027], [-4.106622673, 2.0071773, -1.950638656], [& +&0.20534536, -5.908454613, -1.950638656], [-4.106622673, -5.908454613, -1.950638656], [-5.908454613, 0.20534536, -1.95063& +&8656], [2.0071773, -4.106622673, -1.950638656], [-5.908454613, -4.106622673, -1.950638656], [-4.106622673, -1.950638656,& +& 2.0071773], [0.20534536, -1.950638656, -5.908454613], [-4.106622673, -1.950638656, -5.908454613], [-5.908454613, -1.950& +&638656, 0.20534536], [2.0071773, -1.950638656, -4.106622673], [-5.908454613, -1.950638656, -4.106622673], [-1.950638656,& +& -4.106622673, 2.0071773], [-1.950638656, 0.20534536, -5.908454613], [-1.950638656, -4.106622673, -5.908454613], [-1.950& +&638656, -5.908454613, 0.20534536], [-1.950638656, 2.0071773, -4.106622673], [-1.950638656, -5.908454613, -4.106622673], & +&[6.457585985, 1.950638656, -1.950638656], [1.950638656, 6.457585985, -1.950638656], [1.950638656, 1.950638656, -6.457585& +&985], [4.55272591, 4.55272591, 0.651448597], [4.55272591, 4.55272591, -4.55272591], [-0.651448597, 4.55272591, -4.552725& +&91], [4.55272591, -0.651448597, -4.55272591], [2.784945075, 2.784945075, 2.399124536], [2.784945075, 2.784945075, -6.300& +&401849], [1.116332238, 2.784945075, -6.300401849], [2.784945075, 1.116332238, -6.300401849], [1.116332238, 1.116332238, & +&-6.300401849], [2.784945075, 6.300401849, -1.116332238], [1.116332238, 6.300401849, -1.116332238], [2.784945075, 6.30040& +&1849, -2.784945075], [1.116332238, 6.300401849, -2.784945075], [2.784945075, -2.399124536, -2.784945075], [6.300401849, & +&2.784945075, -1.116332238], [6.300401849, 1.116332238, -1.116332238], [6.300401849, 2.784945075, -2.784945075], [-2.3991& +&24536, 2.784945075, -2.784945075], [6.300401849, 1.116332238, -2.784945075], [5.062329956, 5.062329956, -0.977330517], [& +&-1.161052643, 5.062329956, -0.977330517], [5.062329956, -1.161052643, -0.977330517], [5.062329956, 5.062329956, -2.92394& +&6796], [-1.161052643, 5.062329956, -2.923946796], [5.062329956, -1.161052643, -2.923946796], [5.062329956, 2.923946796, & +&1.161052643], [5.062329956, 0.977330517, 1.161052643], [5.062329956, 2.923946796, -5.062329956], [-1.161052643, 2.923946& +&796, -5.062329956], [5.062329956, 0.977330517, -5.062329956], [-1.161052643, 0.977330517, -5.062329956], [2.923946796, 5& +&.062329956, 1.161052643], [0.977330517, 5.062329956, 1.161052643], [2.923946796, 5.062329956, -5.062329956], [0.97733051& +&7, 5.062329956, -5.062329956], [2.923946796, -1.161052643, -5.062329956], [0.977330517, -1.161052643, -5.062329956], [3.& +&73399027, 3.73399027, 1.784583997], [3.73399027, 3.73399027, -5.68586131], [0.167287043, 3.73399027, -5.68586131], [3.73& +&399027, 0.167287043, -5.68586131], [0.167287043, 0.167287043, -5.68586131], [3.73399027, 5.68586131, -0.167287043], [0.1& +&67287043, 5.68586131, -0.167287043], [3.73399027, 5.68586131, -3.73399027], [0.167287043, 5.68586131, -3.73399027], [3.7& +&3399027, -1.784583997, -3.73399027], [5.68586131, 3.73399027, -0.167287043], [5.68586131, 0.167287043, -0.167287043], [5& +&.68586131, 3.73399027, -3.73399027], [-1.784583997, 3.73399027, -3.73399027], [5.68586131, 0.167287043, -3.73399027], [4& +&.106622673, 5.908454613, -1.950638656], [-0.20534536, 5.908454613, -1.950638656], [4.106622673, -2.0071773, -1.950638656& +&], [5.908454613, 4.106622673, -1.950638656], [-2.0071773, 4.106622673, -1.950638656], [5.908454613, -0.20534536, -1.9506& +&38656], [4.106622673, 1.950638656, 2.0071773], [4.106622673, 1.950638656, -5.908454613], [-0.20534536, 1.950638656, -5.9& +&08454613], [5.908454613, 1.950638656, 0.20534536], [5.908454613, 1.950638656, -4.106622673], [-2.0071773, 1.950638656, -& +&4.106622673], [1.950638656, 4.106622673, 2.0071773], [1.950638656, 4.106622673, -5.908454613], [1.950638656, -0.20534536& +&, -5.908454613], [1.950638656, 5.908454613, 0.20534536], [1.950638656, 5.908454613, -4.106622673], [1.950638656, -2.0071& +&773, -4.106622673], [2.442911623, 2.442911623, 2.442911623], [-2.442911623, -2.442911623, 2.442911623], [-2.442911623, 2& +&.442911623, -2.442911623], [2.442911623, -2.442911623, -2.442911623] /), shape(sxyz_carbontet_xtb),order=(/2,1/)) +real(wp), parameter, dimension(296) :: sarea_carbontet_xtb = (/ 0.273640133, 0.273640133, 0.273640133, 0.700044481, 0.70& +&0044481, 0.700044481, 0.700044481, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.58696& +&5023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.71070035& +&1, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, & +&0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.685872655, 0.6& +&85872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.6858& +&72655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.6929865& +&83, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583,& +& 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.273640133, 0.273640133, 0.273640133, 0.700044481, 0.700044481, 0.& +&700044481, 0.700044481, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586& +&965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.710700351, 0.710700& +&351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351& +&, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.685872655, 0.685872655, 0& +&.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.68& +&5872655, 0.685872655, 0.685872655, 0.685872655, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.69298& +&6583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.69298658& +&3, 0.692986583, 0.692986583, 0.692986583, 0.273640133, 0.273640133, 0.273640133, 0.700044481, 0.700044481, 0.700044481, & +&0.700044481, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.5& +&86965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.710700351, 0.710700351, 0.7107& +&00351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.7107003& +&51, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.685872655, 0.685872655, 0.685872655,& +& 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.& +&685872655, 0.685872655, 0.685872655, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692& +&986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986& +&583, 0.692986583, 0.692986583, 0.273640133, 0.273640133, 0.273640133, 0.700044481, 0.700044481, 0.700044481, 0.700044481& +&, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0& +&.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.710700351, 0.710700351, 0.710700351, 0.71& +&0700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.71070& +&0351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.685872655, 0.685872655, 0.685872655, 0.68587265& +&5, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, & +&0.685872655, 0.685872655, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.6& +&92986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.6929& +&86583, 0.692986583, 0.617017436, 0.617017436, 0.617017436, 0.617017436 /) +real(wp), parameter, dimension(296) :: su_carbontet_xtb = (/ -0.000365813, -0.000365813, -0.000365813, -0.000247981, -0.& +&000579383, -0.000247981, -0.000247981, -0.000334034, -0.000216306, -0.000420446, -0.000334034, 0.000540283, 0.000540283,& +& -0.000420446, -0.000334034, -0.000334034, -0.000216306, -0.000334034, -0.000420446, 0.000540283, -0.000216306, -0.00033& +&4034, 0.000151197, -0.000463073, 0.000151197, 0.00040764, -0.000370786, 0.00040764, -0.000370786, 0.00040764, -0.0004630& +&73, 0.000151197, 0.00040764, 0.000151197, 0.000151197, 0.00040764, -0.000463073, -0.000370786, 0.000151197, 0.00040764, & +&-0.000302727, 0.000153056, -0.000503134, -0.000302727, 0.000345142, 0.000345142, -0.000503134, -0.000302727, -0.00030272& +&7, 0.000153056, -0.000302727, -0.000503134, 0.000345142, 0.000153056, -0.000302727, 0.000590884, -0.000388198, -2.1181e-& +&05, -2.1181e-05, -0.000388198, 0.000590884, -0.000388198, -2.1181e-05, 0.000590884, -0.000388198, 0.000590884, -2.1181e-& +&05, -2.1181e-05, -0.000388198, 0.000590884, 0.000590884, -0.000388198, -2.1181e-05, -0.000365813, -0.000365813, -0.00036& +&5813, -0.000247981, -0.000579383, -0.000247981, -0.000247981, -0.000334034, -0.000420446, -0.000216306, -0.000334034, 0.& +&000540283, -0.000334034, -0.000420446, 0.000540283, -0.000216306, -0.000334034, 0.000540283, -0.000420446, -0.000334034,& +& -0.000334034, -0.000216306, 0.000151197, -0.000463073, 0.000151197, 0.00040764, -0.000370786, 0.00040764, 0.000151197, & +&-0.000463073, 0.00040764, -0.000370786, 0.000151197, 0.00040764, -0.000370786, -0.000463073, 0.00040764, 0.000151197, 0.& +&00040764, 0.000151197, -0.000302727, -0.000503134, 0.000153056, -0.000302727, 0.000345142, -0.000302727, -0.000503134, 0& +&.000345142, 0.000153056, -0.000302727, 0.000345142, -0.000503134, -0.000302727, -0.000302727, 0.000153056, -2.1181e-05, & +&-0.000388198, 0.000590884, 0.000590884, -0.000388198, -2.1181e-05, -2.1181e-05, -0.000388198, 0.000590884, 0.000590884, & +&-0.000388198, -2.1181e-05, -0.000388198, -2.1181e-05, 0.000590884, -0.000388198, 0.000590884, -2.1181e-05, -0.000365813,& +& -0.000365813, -0.000365813, -0.000247981, -0.000247981, -0.000247981, -0.000579383, 0.000540283, -0.000216306, -0.00033& +&4034, -0.000334034, -0.000420446, -0.000216306, -0.000334034, 0.000540283, -0.000334034, -0.000420446, -0.000216306, -0.& +&000334034, -0.000334034, 0.000540283, -0.000420446, 0.00040764, 0.00040764, -0.000370786, 0.000151197, 0.000151197, -0.0& +&00463073, 0.00040764, 0.000151197, 0.00040764, -0.000370786, 0.000151197, -0.000463073, 0.00040764, 0.000151197, 0.00040& +&764, 0.000151197, -0.000370786, -0.000463073, 0.000345142, 0.000153056, -0.000302727, -0.000302727, -0.000503134, 0.0001& +&53056, -0.000302727, 0.000345142, -0.000302727, -0.000503134, 0.000153056, -0.000302727, -0.000302727, 0.000345142, -0.0& +&00503134, 0.000590884, -2.1181e-05, -0.000388198, -2.1181e-05, 0.000590884, -0.000388198, 0.000590884, -2.1181e-05, -0.0& +&00388198, -2.1181e-05, 0.000590884, -0.000388198, 0.000590884, -2.1181e-05, -0.000388198, -2.1181e-05, 0.000590884, -0.0& +&00388198, -0.000365813, -0.000365813, -0.000365813, -0.000247981, -0.000579383, -0.000247981, -0.000247981, 0.000540283,& +& -0.000420446, -0.000334034, -0.000334034, -0.000216306, -0.000334034, -0.000216306, -0.000420446, -0.000334034, 0.00054& +&0283, -0.000334034, -0.000216306, -0.000420446, 0.000540283, -0.000334034, -0.000370786, 0.00040764, 0.00040764, -0.0004& +&63073, 0.000151197, 0.000151197, 0.000151197, 0.00040764, -0.000463073, 0.000151197, -0.000370786, 0.00040764, 0.0001511& +&97, 0.00040764, -0.000463073, -0.000370786, 0.000151197, 0.00040764, 0.000345142, -0.000503134, -0.000302727, -0.0003027& +&27, 0.000153056, -0.000302727, 0.000153056, -0.000503134, -0.000302727, 0.000345142, -0.000302727, 0.000153056, -0.00050& +&3134, 0.000345142, -0.000302727, -0.000388198, -2.1181e-05, 0.000590884, -0.000388198, 0.000590884, -2.1181e-05, 0.00059& +&0884, -0.000388198, -2.1181e-05, -2.1181e-05, -0.000388198, 0.000590884, 0.000590884, -0.000388198, -2.1181e-05, -2.1181& +&e-05, -0.000388198, 0.000590884, 0.00400168, 0.00400168, 0.00400168, 0.00400168 /) +real(wp), parameter, dimension(296) :: spot_carbontet_xtb = (/ -0.001044927, -0.001044927, -0.001044927, 0.001353096, -0& +&.003548531, 0.001353096, 0.001353096, -0.000853737, 0.000619645, -0.002264306, -0.000853737, 0.013218132, 0.013218132, -& +&0.002264306, -0.000853737, -0.000853737, 0.000619645, -0.000853737, -0.002264306, 0.013218132, 0.000619645, -0.000853737& +&, 0.003427896, -0.0031146, 0.003427896, 0.005318203, -0.001517689, 0.005318203, -0.001517689, 0.005318203, -0.0031146, 0& +&.003427896, 0.005318203, 0.003427896, 0.003427896, 0.005318203, -0.0031146, -0.001517689, 0.003427896, 0.005318203, -9.2& +&987e-05, 0.003229729, -0.003201059, -9.2987e-05, 0.005898491, 0.005898491, -0.003201059, -9.2987e-05, -9.2987e-05, 0.003& +&229729, -9.2987e-05, -0.003201059, 0.005898491, 0.003229729, -9.2987e-05, 0.008959229, -0.002297504, 0.001752293, 0.0017& +&52293, -0.002297504, 0.008959229, -0.002297504, 0.001752293, 0.008959229, -0.002297504, 0.008959229, 0.001752293, 0.0017& +&52293, -0.002297504, 0.008959229, 0.008959229, -0.002297504, 0.001752293, -0.001044927, -0.001044927, -0.001044927, 0.00& +&1353096, -0.003548531, 0.001353096, 0.001353096, -0.000853737, -0.002264306, 0.000619645, -0.000853737, 0.013218132, -0.& +&000853737, -0.002264306, 0.013218132, 0.000619645, -0.000853737, 0.013218132, -0.002264306, -0.000853737, -0.000853737, & +&0.000619645, 0.003427896, -0.0031146, 0.003427896, 0.005318203, -0.001517689, 0.005318203, 0.003427896, -0.0031146, 0.00& +&5318203, -0.001517689, 0.003427896, 0.005318203, -0.001517689, -0.0031146, 0.005318203, 0.003427896, 0.005318203, 0.0034& +&27896, -9.2987e-05, -0.003201059, 0.003229729, -9.2987e-05, 0.005898491, -9.2987e-05, -0.003201059, 0.005898491, 0.00322& +&9729, -9.2987e-05, 0.005898491, -0.003201059, -9.2987e-05, -9.2987e-05, 0.003229729, 0.001752293, -0.002297504, 0.008959& +&229, 0.008959229, -0.002297504, 0.001752293, 0.001752293, -0.002297504, 0.008959229, 0.008959229, -0.002297504, 0.001752& +&293, -0.002297504, 0.001752293, 0.008959229, -0.002297504, 0.008959229, 0.001752293, -0.001044927, -0.001044927, -0.0010& +&44927, 0.001353096, 0.001353096, 0.001353096, -0.003548531, 0.013218132, 0.000619645, -0.000853737, -0.000853737, -0.002& +&264306, 0.000619645, -0.000853737, 0.013218132, -0.000853737, -0.002264306, 0.000619645, -0.000853737, -0.000853737, 0.0& +&13218132, -0.002264306, 0.005318203, 0.005318203, -0.001517689, 0.003427896, 0.003427896, -0.0031146, 0.005318203, 0.003& +&427896, 0.005318203, -0.001517689, 0.003427896, -0.0031146, 0.005318203, 0.003427896, 0.005318203, 0.003427896, -0.00151& +&7689, -0.0031146, 0.005898491, 0.003229729, -9.2987e-05, -9.2987e-05, -0.003201059, 0.003229729, -9.2987e-05, 0.00589849& +&1, -9.2987e-05, -0.003201059, 0.003229729, -9.2987e-05, -9.2987e-05, 0.005898491, -0.003201059, 0.008959229, 0.001752293& +&, -0.002297504, 0.001752293, 0.008959229, -0.002297504, 0.008959229, 0.001752293, -0.002297504, 0.001752293, 0.008959229& +&, -0.002297504, 0.008959229, 0.001752293, -0.002297504, 0.001752293, 0.008959229, -0.002297504, -0.001044927, -0.0010449& +&27, -0.001044927, 0.001353096, -0.003548531, 0.001353096, 0.001353096, 0.013218132, -0.002264306, -0.000853737, -0.00085& +&3737, 0.000619645, -0.000853737, 0.000619645, -0.002264306, -0.000853737, 0.013218132, -0.000853737, 0.000619645, -0.002& +&264306, 0.013218132, -0.000853737, -0.001517689, 0.005318203, 0.005318203, -0.0031146, 0.003427896, 0.003427896, 0.00342& +&7896, 0.005318203, -0.0031146, 0.003427896, -0.001517689, 0.005318203, 0.003427896, 0.005318203, -0.0031146, -0.00151768& +&9, 0.003427896, 0.005318203, 0.005898491, -0.003201059, -9.2987e-05, -9.2987e-05, 0.003229729, -9.2987e-05, 0.003229729,& +& -0.003201059, -9.2987e-05, 0.005898491, -9.2987e-05, 0.003229729, -0.003201059, 0.005898491, -9.2987e-05, -0.002297504,& +& 0.001752293, 0.008959229, -0.002297504, 0.008959229, 0.001752293, 0.008959229, -0.002297504, 0.001752293, 0.001752293, & +&-0.002297504, 0.008959229, 0.008959229, -0.002297504, 0.001752293, 0.001752293, -0.002297504, 0.008959229, 0.017378889, & +&0.017378889, 0.017378889, 0.017378889 /) diff --git a/DB/xtb/chlorobenzene.fh b/DB/xtb/chlorobenzene.fh new file mode 100644 index 0000000..29694ac --- /dev/null +++ b/DB/xtb/chlorobenzene.fh @@ -0,0 +1,436 @@ +!>COSMO file for chlorobenzene from xtb +real(wp), parameter :: area_chlorobenzene_xtb = 270.1461763550102, volume_chlorobenzene_xtb = 0, energy_chlorobenzene_xt& +&b = -19.9369487542 +integer, parameter, dimension(12) :: aid_chlorobenzene_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12 /) +real(wp), parameter, dimension(12,3) :: axyz_chlorobenzene_xtb = reshape(btoa*(/ [0.0, 0.0, -5.82075094484639], [0.0, 0.& +&0, -2.48472267092266], [2.29768524471701, 0.0, -1.21368714747284], [-2.29768524471701, 0.0, -1.21368714747284], [2.27758& +&10043051, 0.0, 1.41909015087667], [-2.2775810043051, 0.0, 1.41909015087667], [0.0, 0.0, 2.73847648209489], [4.0663363125& +&1749, 0.0, -2.25123668684452], [-4.06633631251749, 0.0, -2.25123668684452], [4.06182067935797, 0.0, 2.43351628559998], [& +&-4.06182067935797, 0.0, 2.43351628559998], [0.0, 0.0, 4.79037319663279] /), shape(axyz_chlorobenzene_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(12) :: aelement_chlorobenzene_xtb = (/ 'cl', 'c', 'c', 'c', 'c', 'c', 'c', 'h', '& +&h', 'h', 'h', 'h' /) +integer, parameter, dimension(605) :: sid_chlorobenzene_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& +&, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& +&, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& +&, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3& +&, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4& +&, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4& +&, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5& +&, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6& +&, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6& +&, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7& +&, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8& +&, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9& +&, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 1& +&0, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 11, 1& +&1, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 1& +&1, 11, 11, 11, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 1& +&2, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 /) +real(wp), parameter, dimension(605,3) :: sxyz_chlorobenzene_xtb = reshape(btoa*(/ [4.506947329, 0.0, -5.820750945], [-4.& +&506947329, 0.0, -5.820750945], [0.0, 4.506947329, -5.820750945], [0.0, -4.506947329, -5.820750945], [0.0, 0.0, -10.32769& +&8274], [2.602087254, 2.602087254, -8.422838198], [-2.602087254, 2.602087254, -8.422838198], [2.602087254, -2.602087254, & +&-8.422838198], [-2.602087254, -2.602087254, -8.422838198], [0.834306418, 0.834306418, -10.170514137], [-0.834306418, 0.8& +&34306418, -10.170514137], [0.834306418, -0.834306418, -10.170514137], [-0.834306418, -0.834306418, -10.170514137], [0.83& +&4306418, 4.349763192, -4.986444527], [-0.834306418, 4.349763192, -4.986444527], [0.834306418, -4.349763192, -4.986444527& +&], [-0.834306418, -4.349763192, -4.986444527], [0.834306418, 4.349763192, -6.655057363], [-0.834306418, 4.349763192, -6.& +&655057363], [0.834306418, -4.349763192, -6.655057363], [-0.834306418, -4.349763192, -6.655057363], [4.349763192, 0.83430& +&6418, -4.986444527], [-4.349763192, 0.834306418, -4.986444527], [4.349763192, -0.834306418, -4.986444527], [-4.349763192& +&, -0.834306418, -4.986444527], [4.349763192, 0.834306418, -6.655057363], [-4.349763192, 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[6.069636& +&541, 0.0, 3.527255599], [6.069636541, 0.0, 1.339776972], [4.061820679, 1.093739313, 4.441332147], [4.061820679, -1.09373& +&9313, 4.441332147], [4.061820679, 2.007815862, 3.527255599], [4.061820679, -2.007815862, 3.527255599], [-6.348213082, 0.& +&0, 2.433516286], [-4.061820679, 0.0, 4.719908688], [-5.381869949, 1.320049269, 3.753565555], [-5.381869949, -1.320049269& +&, 3.753565555], [-3.638573697, 0.423246982, 4.640168547], [-4.485067662, 0.423246982, 4.640168547], [-3.638573697, -0.42& +&3246982, 4.640168547], [-4.485067662, -0.423246982, 4.640168547], [-4.485067662, 2.206652262, 2.856763268], [-4.48506766& +&2, -2.206652262, 2.856763268], [-6.268472941, 0.423246982, 2.856763268], [-6.268472941, -0.423246982, 2.856763268], [-6.& +&268472941, 0.423246982, 2.010269303], [-6.268472941, -0.423246982, 2.010269303], [-5.640394119, 1.57857344, 2.927279397]& +&, [-5.640394119, -1.57857344, 2.927279397], [-5.640394119, 1.57857344, 1.939753174], [-5.640394119, -1.57857344, 1.93975& +&3174], [-5.640394119, 0.493763111, 4.012089725], [-5.640394119, -0.493763111, 4.012089725], [-4.555583791, 1.57857344, 4& +&.012089725], [-4.555583791, -1.57857344, 4.012089725], [-4.966522084, 0.904701405, 4.328409674], [-4.966522084, -0.90470& +&1405, 4.328409674], [-4.966522084, 1.894893389, 3.338217691], [-4.966522084, -1.894893389, 3.338217691], [-5.956714068, & +&0.904701405, 3.338217691], [-5.956714068, -0.904701405, 3.338217691], [-5.956714068, 0.904701405, 1.528814881], [-5.9567& +&14068, -0.904701405, 1.528814881], [-5.155559993, 2.007815862, 2.433516286], [-5.155559993, -2.007815862, 2.433516286], & +&[-6.069636541, 1.093739313, 2.433516286], [-6.069636541, -1.093739313, 2.433516286], [-5.155559993, 0.0, 4.441332147], [& +&-6.069636541, 0.0, 3.527255599], [-6.069636541, 0.0, 1.339776972], [-4.061820679, 1.093739313, 4.441332147], [-4.0618206& +&79, -1.093739313, 4.441332147], [-4.061820679, 2.007815862, 3.527255599], [-4.061820679, -2.007815862, 3.527255599], [0.& +&0, 0.0, 7.076765599], [1.320049269, 1.320049269, 6.110422466], [-1.320049269, 1.320049269, 6.110422466], [1.320049269, -& +&1.320049269, 6.110422466], [-1.320049269, -1.320049269, 6.110422466], [0.423246982, 0.423246982, 6.997025458], [-0.42324& +&6982, 0.423246982, 6.997025458], [0.423246982, -0.423246982, 6.997025458], [-0.423246982, -0.423246982, 6.997025458], [1& +&.57857344, 1.57857344, 5.284136308], [-1.57857344, 1.57857344, 5.284136308], [1.57857344, -1.57857344, 5.284136308], [-1& +&.57857344, -1.57857344, 5.284136308], [1.57857344, 0.493763111, 6.368946636], [-1.57857344, 0.493763111, 6.368946636], [& +&1.57857344, -0.493763111, 6.368946636], [-1.57857344, -0.493763111, 6.368946636], [0.493763111, 1.57857344, 6.368946636]& +&, [-0.493763111, 1.57857344, 6.368946636], [0.493763111, -1.57857344, 6.368946636], [-0.493763111, -1.57857344, 6.368946& +&636], [0.904701405, 0.904701405, 6.685266585], [-0.904701405, 0.904701405, 6.685266585], [0.904701405, -0.904701405, 6.6& +&85266585], [-0.904701405, -0.904701405, 6.685266585], [0.904701405, 1.894893389, 5.695074602], [-0.904701405, 1.89489338& +&9, 5.695074602], [0.904701405, -1.894893389, 5.695074602], [-0.904701405, -1.894893389, 5.695074602], [1.894893389, 0.90& +&4701405, 5.695074602], [-1.894893389, 0.904701405, 5.695074602], [1.894893389, -0.904701405, 5.695074602], [-1.894893389& +&, -0.904701405, 5.695074602], [1.093739313, 0.0, 6.798189058], [-1.093739313, 0.0, 6.798189058], [2.007815862, 0.0, 5.88& +&411251], [-2.007815862, 0.0, 5.88411251], [0.0, 1.093739313, 6.798189058], [0.0, -1.093739313, 6.798189058], [0.0, 2.007& +&815862, 5.88411251], [0.0, -2.007815862, 5.88411251] /), shape(sxyz_chlorobenzene_xtb),order=(/2,1/)) +real(wp), parameter, dimension(605) :: sarea_chlorobenzene_xtb = (/ 0.273640133, 0.273640133, 0.273640133, 0.273640133, & +&0.273640133, 0.700044481, 0.700044481, 0.700044481, 0.700044481, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.5& +&86965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.5869& +&65023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.710700351, 0.710700351, 0.7107003& +&51, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351,& +& 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.& +&685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685& +&872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.692986583, 0.692986583, 0.692986583, 0.692986& +&583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583& +&, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.241185721, 0.241185721, 0.517349488, 0.517349488, 0& +&.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.626409493, 0.626409493, 0.626409493, 0.62& +&6409493, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.61079& +&6623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.241185721, 0.24118572& +&1, 0.241185721, 0.617017436, 0.617017436, 0.617017436, 0.617017436, 0.517349488, 0.517349488, 0.517349488, 0.517349488, & +&0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.626409493, 0.6& +&26409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.604526425, 0.604526425, 0.6045& +&26425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.6045264& +&25, 0.604526425, 0.604526425, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623,& +& 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.241185721, 0.241185721, 0.241185721, 0.& +&617017436, 0.617017436, 0.617017436, 0.617017436, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517& +&349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.626409493, 0.626409493, 0.626409& +&493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.604526425, 0.604526425, 0.604526425, 0.604526425& +&, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0& +&.604526425, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.61& +&0796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.241185721, 0.241185721, 0.241185721, 0.241185721, 0.61701& +&7436, 0.617017436, 0.617017436, 0.617017436, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.51734948& +&8, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.626409493, & +&0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.6& +&04526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.6045& +&26425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.6107966& +&23, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623,& +& 0.610796623, 0.241185721, 0.241185721, 0.241185721, 0.241185721, 0.617017436, 0.617017436, 0.617017436, 0.617017436, 0.& +&517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517& +&349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409& +&493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.604526425, 0.604526425, 0.604526425, 0.604526425& +&, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0& +&.604526425, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.61& +&0796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.241185721, 0.241185721, 0.24118& +&5721, 0.617017436, 0.617017436, 0.617017436, 0.617017436, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.51734948& +&8, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.626409493, 0.626409493, & +&0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.6& +&26409493, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.6045& +&26425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.610796623, 0.6107966& +&23, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623,& +& 0.610796623, 0.610796623, 0.610796623, 0.070423299, 0.070423299, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.& +&151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182& +&903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514& +&367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189& +&, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.070423299, 0.180161591, 0.180161591, 0& +&.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.18& +&2903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.17651& +&4367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.17834518& +&9, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.070423299, & +&0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.1& +&51059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.1829& +&03957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.1765143& +&67, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189,& +& 0.178345189, 0.178345189, 0.070423299, 0.070423299, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.& +&151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182& +&903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514& +&367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189& +&, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.180161591, 0.180161591, 0& +&.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.18& +&2903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.17651& +&4367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.17651436& +&7, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, & +&0.178345189 /) +real(wp), parameter, dimension(605) :: su_chlorobenzene_xtb = (/ -0.002687761, -0.002687761, -0.002847544, -0.002847544,& +& -0.003139132, -0.003055166, -0.003055166, -0.003055166, -0.003055166, -0.003122403, -0.003122403, -0.003122403, -0.0031& +&22403, -0.002837072, -0.002837072, -0.002837072, -0.002837072, -0.002937374, -0.002937374, -0.002937374, -0.002937374, -& +&0.002488666, -0.002488666, -0.002488666, -0.002488666, -0.002900637, -0.002900637, -0.002900637, -0.002900637, -0.002793& +&079, -0.002793079, -0.002793079, -0.002793079, -0.002955236, -0.002955236, -0.002955236, -0.002955236, -0.003060845, -0.& +&003060845, -0.003060845, -0.003060845, -0.003079634, -0.003079634, -0.003079634, -0.003079634, -0.003082046, -0.00308204& +&6, -0.003082046, -0.003082046, -0.002947254, -0.002947254, -0.002947254, -0.002947254, -0.00303139, -0.00303139, -0.0030& +&3139, -0.00303139, -0.00040502, -0.00040502, -0.00040502, -0.00040502, -0.003018914, -0.003018914, -0.003018914, -0.0030& +&18914, -0.002874689, -0.002874689, -0.002874689, -0.002874689, -0.002782134, -0.002782134, -0.002782134, -0.002782134, -& +&0.003101448, -0.003101448, -0.003042976, -0.003042976, -0.003084699, -0.003084699, -0.002977627, -0.002977627, -0.003064& +&731, -0.003064731, 0.000210649, 0.000210649, 0.000453854, 0.000453854, 0.000453854, 0.000453854, 0.000327961, 0.00032796& +&1, 0.000327961, 0.000327961, 0.000274359, 0.000274359, 0.000274359, 0.000274359, 8.8653e-05, 8.8653e-05, 8.8653e-05, 8.8& +&653e-05, 0.000621598, 0.000621598, 0.000621598, 0.000621598, 0.000433688, 0.000433688, 0.000433688, 0.000433688, 0.00095& +&8348, 0.000958348, 0.000246882, 0.000246882, 0.001154711, 5.5377e-05, 5.5377e-05, 3.857e-06, 3.857e-06, 0.000749541, 0.0& +&00749541, 9.0626e-05, -8.2101e-05, 9.0626e-05, -8.2101e-05, 0.000163524, -0.000569395, 0.000163524, -0.000569395, 0.0012& +&81144, 0.001281144, 0.000856613, 0.000856613, 0.000498805, 0.000498805, 0.001132333, 0.001132333, 0.000313581, 0.0003135& +&81, -0.000189207, -0.000189207, 0.000359239, 0.000359239, -3.1808e-05, -0.000278484, -3.1808e-05, -0.000278484, 0.000492& +&796, -0.000108073, 0.000492796, -0.000108073, 0.000764131, 0.000764131, 0.000845651, 0.000845651, 0.0003972, -0.00064916& +&4, 0.0003972, -0.000649164, 0.001258046, 0.001258046, 0.000505589, 0.00037724, 5.3723e-05, -2.7311e-05, -2.7311e-05, -0.& +&000613421, -0.000613421, 0.001154711, 5.5377e-05, 5.5377e-05, 3.857e-06, 3.857e-06, 0.000749541, 0.000749541, -8.2101e-0& +&5, 9.0626e-05, -8.2101e-05, 9.0626e-05, -0.000569395, 0.000163524, -0.000569395, 0.000163524, 0.001281144, 0.001281144, & +&0.000856613, 0.000856613, 0.000498805, 0.000498805, 0.001132333, 0.001132333, 0.000313581, 0.000313581, -0.000189207, -0& +&.000189207, 0.000359239, 0.000359239, -0.000278484, -3.1808e-05, -0.000278484, -3.1808e-05, -0.000108073, 0.000492796, -& +&0.000108073, 0.000492796, 0.000764131, 0.000764131, 0.000845651, 0.000845651, -0.000649164, 0.0003972, -0.000649164, 0.0& +&003972, 0.001258046, 0.001258046, 0.000505589, 0.00037724, 5.3723e-05, -2.7311e-05, -2.7311e-05, -0.000613421, -0.000613& +&421, 0.001341694, 9.2818e-05, 9.2818e-05, 0.000265965, 0.001434857, 0.001434857, 2.258e-06, 2.258e-06, 0.001349053, 0.00& +&1349053, 0.000228168, 1.6808e-05, 0.000228168, 1.6808e-05, 0.00011875, 7.387e-06, 0.00011875, 7.387e-06, 0.000986419, 0.& +&000986419, 0.001456158, 0.001456158, 0.00129745, 0.00129745, 0.000654632, 0.000654632, 0.000916251, 0.000916251, 0.00075& +&4269, 4.2324e-05, 0.000754269, 4.2324e-05, 0.001410684, 0.001410684, 0.000837442, 7.733e-06, 0.000837442, 7.733e-06, 0.0& +&00246516, -0.000142209, 0.000246516, -0.000142209, 0.001116111, 0.001116111, 0.000833244, 0.000833244, 0.000439663, -0.0& +&00117698, 0.000439663, -0.000117698, 0.001342126, 0.001342126, 0.001459014, 0.000228785, 0.00037874, 0.000490581, 0.0004& +&90581, 0.000174273, 0.000174273, 2.7727e-05, 2.7727e-05, 0.001341694, 9.2818e-05, 9.2818e-05, 0.000265965, 0.001434857, & +&0.001434857, 2.258e-06, 2.258e-06, 0.001349053, 0.001349053, 1.6808e-05, 0.000228168, 1.6808e-05, 0.000228168, 7.387e-06& +&, 0.00011875, 7.387e-06, 0.00011875, 0.000986419, 0.000986419, 0.001456158, 0.001456158, 0.00129745, 0.00129745, 0.00065& +&4632, 0.000654632, 0.000916251, 0.000916251, 4.2324e-05, 0.000754269, 4.2324e-05, 0.000754269, 0.001410684, 0.001410684,& +& 7.733e-06, 0.000837442, 7.733e-06, 0.000837442, -0.000142209, 0.000246516, -0.000142209, 0.000246516, 0.001116111, 0.00& +&1116111, 0.000833244, 0.000833244, -0.000117698, 0.000439663, -0.000117698, 0.000439663, 0.001342126, 0.001342126, 0.001& +&459014, 0.000228785, 0.00037874, 0.000490581, 0.000490581, 0.000174273, 0.000174273, 2.7727e-05, 2.7727e-05, 2.1231e-05,& +& 2.1231e-05, 0.000243975, 0.000892381, 0.000892381, 0.000892381, 0.000892381, 0.000640859, 0.000640859, 0.000640859, 0.0& +&00640859, 9.5614e-05, 9.5614e-05, 9.5614e-05, 9.5614e-05, -8.2253e-05, -8.2253e-05, -8.2253e-05, -8.2253e-05, 0.00011936& +&, 0.00011936, 0.00011936, 0.00011936, 0.001256061, 0.001256061, 0.001256061, 0.001256061, 0.00118516, 0.00118516, 0.0011& +&8516, 0.00118516, 0.001263872, 0.001263872, 0.001263872, 0.001263872, 0.000354345, 0.000354345, 0.000354345, 0.000354345& +&, -1.3751e-05, -1.3751e-05, -1.3751e-05, -1.3751e-05, 0.000117337, 0.000117337, 0.000117337, 0.000117337, 7.383e-06, 7.3& +&83e-06, 7.383e-06, 7.383e-06, 0.001140968, 0.001140968, 0.000131075, 0.000131075, 0.001250237, 0.001250237, 0.000629069,& +& 0.000629069, -0.000180499, -0.000180499, 0.003119005, 0.000806273, 0.003142506, 0.003142506, 0.002299483, 0.002299483, & +&7.142e-06, 7.142e-06, 0.00301061, 0.00301061, 0.003164082, 0.003164082, 0.001165501, 0.001165501, 0.002802063, 0.0028020& +&63, 0.003218155, 0.003218155, 0.001566297, 0.001566297, 0.003019642, 0.003019642, 0.001583961, 0.001583961, 0.001464274,& +& 0.001464274, 0.003297945, 0.003297945, 0.000564031, 0.000564031, 0.003170864, 0.003170864, 0.003058733, 0.001406011, 0.& +&003155849, 0.000778861, 0.000778861, 2.41e-06, 2.41e-06, 0.003119005, 0.000806273, 0.003142506, 0.003142506, 0.002299483& +&, 0.002299483, 7.142e-06, 7.142e-06, 0.00301061, 0.00301061, 0.003164082, 0.003164082, 0.001165501, 0.001165501, 0.00280& +&2063, 0.002802063, 0.003218155, 0.003218155, 0.001566297, 0.001566297, 0.003019642, 0.003019642, 0.001583961, 0.00158396& +&1, 0.001464274, 0.001464274, 0.003297945, 0.003297945, 0.000564031, 0.000564031, 0.003170864, 0.003170864, 0.003058733, & +&0.001406011, 0.003155849, 0.000778861, 0.000778861, 2.41e-06, 2.41e-06, 0.003215985, 0.001228532, 0.003155612, 0.0031556& +&12, 0.002442433, 5.7736e-05, 0.002442433, 5.7736e-05, 6.901e-06, 6.901e-06, 0.003243447, 0.003243447, 0.003042442, 0.003& +&042442, 0.002847857, 0.002847857, 0.001239312, 0.001239312, 0.003249071, 0.003249071, 0.001534899, 0.001534899, 0.003074& +&858, 0.003074858, 0.001617594, 0.001617594, 0.003265619, 0.003265619, 0.001533852, 0.001533852, 0.000603643, 0.000603643& +&, 0.003129301, 0.003129301, 0.003214381, 0.003251392, 0.001515946, 0.000737313, 0.000737313, 1.344e-06, 1.344e-06, 0.003& +&215985, 0.001228532, 0.003155612, 0.003155612, 5.7736e-05, 0.002442433, 5.7736e-05, 0.002442433, 6.901e-06, 6.901e-06, 0& +&.003243447, 0.003243447, 0.003042442, 0.003042442, 0.002847857, 0.002847857, 0.001239312, 0.001239312, 0.003249071, 0.00& +&3249071, 0.001534899, 0.001534899, 0.003074858, 0.003074858, 0.001617594, 0.001617594, 0.003265619, 0.003265619, 0.00153& +&3852, 0.001533852, 0.000603643, 0.000603643, 0.003129301, 0.003129301, 0.003214381, 0.003251392, 0.001515946, 0.00073731& +&3, 0.000737313, 1.344e-06, 1.344e-06, 0.003244341, 0.001993646, 0.001993646, 0.001993646, 0.001993646, 0.003223842, 0.00& +&3223842, 0.003223842, 0.003223842, 0.0, 0.0, 0.0, 0.0, 0.002802073, 0.002802073, 0.002802073, 0.002802073, 0.002743288, & +&0.002743288, 0.002743288, 0.002743288, 0.003190231, 0.003190231, 0.003190231, 0.003190231, 0.000478045, 0.000478045, 0.0& +&00478045, 0.000478045, 0.000486093, 0.000486093, 0.000486093, 0.000486093, 0.003180122, 0.003180122, 0.001120139, 0.0011& +&20139, 0.003215573, 0.003215573, 0.001085152, 0.001085152 /) +real(wp), parameter, dimension(605) :: spot_chlorobenzene_xtb = (/ -0.029783348, -0.029783348, -0.039972684, -0.03997268& +&4, -0.053530445, -0.048131109, -0.048131109, -0.048131109, -0.048131109, -0.053148576, -0.053148576, -0.053148576, -0.05& +&3148576, -0.035430595, -0.035430595, -0.035430595, -0.035430595, -0.043298769, -0.043298769, -0.043298769, -0.043298769,& +& -0.020066562, -0.020066562, -0.020066562, -0.020066562, -0.037483978, -0.037483978, -0.037483978, -0.037483978, -0.0296& +&52606, -0.029652606, -0.029652606, -0.029652606, -0.041625227, -0.041625227, -0.041625227, -0.041625227, -0.049170077, -& +&0.049170077, -0.049170077, -0.049170077, -0.050298669, -0.050298669, -0.050298669, -0.050298669, -0.051557159, -0.051557& +&159, -0.051557159, -0.051557159, -0.027430283, -0.027430283, -0.027430283, -0.027430283, -0.046173049, -0.046173049, -0.& +&046173049, -0.046173049, -0.011805287, -0.011805287, -0.011805287, -0.011805287, -0.043930115, -0.043930115, -0.04393011& +&5, -0.043930115, -0.038554334, -0.038554334, -0.038554334, -0.038554334, -0.033413384, -0.033413384, -0.033413384, -0.03& +&3413384, -0.051917631, -0.051917631, -0.044988305, -0.044988305, -0.052378407, -0.052378407, -0.026122754, -0.026122754,& +& -0.047836742, -0.047836742, -0.011311409, -0.011311409, -0.004525473, -0.004525473, -0.004525473, -0.004525473, -0.0194& +&68371, -0.019468371, -0.019468371, -0.019468371, -0.013642201, -0.013642201, -0.013642201, -0.013642201, 0.002367613, 0.& +&002367613, 0.002367613, 0.002367613, -0.031934103, -0.031934103, -0.031934103, -0.031934103, -0.008578665, -0.008578665,& +& -0.008578665, -0.008578665, 0.002656269, 0.002656269, -0.041288077, -0.041288077, 0.024358832, 0.000717548, 0.000717548& +&, 0.02750479, 0.02750479, -0.000903472, -0.000903472, 0.006561744, 0.003389387, 0.006561744, 0.003389387, -0.00142483, -& +&0.005773209, -0.00142483, -0.005773209, 0.025324987, 0.025324987, 0.022228047, 0.022228047, 0.016591503, 0.016591503, 0.& +&009487813, 0.009487813, 0.003516233, 0.003516233, -0.020772395, -0.020772395, -0.021302485, -0.021302485, 0.014510733, 0& +&.006568564, 0.014510733, 0.006568564, -0.002567177, -0.016855438, -0.002567177, -0.016855438, 0.027173114, 0.027173114, & +&0.01430306, 0.01430306, 0.007543081, -0.001113047, 0.007543081, -0.001113047, 0.018748723, 0.018748723, -0.019080993, 0.& +&035613614, 0.018432837, 0.010680384, 0.010680384, -0.015021391, -0.015021391, 0.024358832, 0.000717548, 0.000717548, 0.0& +&2750479, 0.02750479, -0.000903472, -0.000903472, 0.003389387, 0.006561744, 0.003389387, 0.006561744, -0.005773209, -0.00& +&142483, -0.005773209, -0.00142483, 0.025324987, 0.025324987, 0.022228047, 0.022228047, 0.016591503, 0.016591503, 0.00948& +&7813, 0.009487813, 0.003516233, 0.003516233, -0.020772395, -0.020772395, -0.021302485, -0.021302485, 0.006568564, 0.0145& +&10733, 0.006568564, 0.014510733, -0.016855438, -0.002567177, -0.016855438, -0.002567177, 0.027173114, 0.027173114, 0.014& +&30306, 0.01430306, -0.001113047, 0.007543081, -0.001113047, 0.007543081, 0.018748723, 0.018748723, -0.019080993, 0.03561& +&3614, 0.018432837, 0.010680384, 0.010680384, -0.015021391, -0.015021391, 0.033670145, 0.012075924, 0.012075924, 0.045846& +&82, 0.032042315, 0.032042315, 0.017681706, 0.017681706, 0.039108786, 0.039108786, 0.016736065, 0.014286661, 0.016736065,& +& 0.014286661, 0.010930008, 0.007912363, 0.010930008, 0.007912363, 0.037070264, 0.037070264, 0.029274501, 0.029274501, 0.& +&02625215, 0.02625215, 0.019626442, 0.019626442, 0.040995471, 0.040995471, 0.028129759, 0.028567587, 0.028129759, 0.02856& +&7587, 0.035357623, 0.035357623, 0.023400126, 0.019025709, 0.023400126, 0.019025709, 0.011491274, 0.003821615, 0.01149127& +&4, 0.003821615, 0.036721475, 0.036721475, 0.02450687, 0.02450687, 0.017755464, 0.010279863, 0.017755464, 0.010279863, 0.& +&028164559, 0.028164559, 0.039578715, 0.043667906, 0.030204015, 0.035690515, 0.035690515, 0.021132394, 0.021132394, 0.004& +&391914, 0.004391914, 0.033670145, 0.012075924, 0.012075924, 0.04584682, 0.032042315, 0.032042315, 0.017681706, 0.0176817& +&06, 0.039108786, 0.039108786, 0.014286661, 0.016736065, 0.014286661, 0.016736065, 0.007912363, 0.010930008, 0.007912363,& +& 0.010930008, 0.037070264, 0.037070264, 0.029274501, 0.029274501, 0.02625215, 0.02625215, 0.019626442, 0.019626442, 0.04& +&0995471, 0.040995471, 0.028567587, 0.028129759, 0.028567587, 0.028129759, 0.035357623, 0.035357623, 0.019025709, 0.02340& +&0126, 0.019025709, 0.023400126, 0.003821615, 0.011491274, 0.003821615, 0.011491274, 0.036721475, 0.036721475, 0.02450687& +&, 0.02450687, 0.010279863, 0.017755464, 0.010279863, 0.017755464, 0.028164559, 0.028164559, 0.039578715, 0.043667906, 0.& +&030204015, 0.035690515, 0.035690515, 0.021132394, 0.021132394, 0.004391914, 0.004391914, 0.015220245, 0.015220245, 0.047& +&395883, 0.031740113, 0.031740113, 0.031740113, 0.031740113, 0.044708069, 0.044708069, 0.044708069, 0.044708069, 0.018811& +&841, 0.018811841, 0.018811841, 0.018811841, 0.012553643, 0.012553643, 0.012553643, 0.012553643, 0.027570799, 0.027570799& +&, 0.027570799, 0.027570799, 0.038285436, 0.038285436, 0.038285436, 0.038285436, 0.030843153, 0.030843153, 0.030843153, 0& +&.030843153, 0.037775766, 0.037775766, 0.037775766, 0.037775766, 0.024493159, 0.024493159, 0.024493159, 0.024493159, 0.01& +&0535832, 0.010535832, 0.010535832, 0.010535832, 0.039225756, 0.039225756, 0.039225756, 0.039225756, 0.018353869, 0.01835& +&3869, 0.018353869, 0.018353869, 0.041381272, 0.041381272, 0.046160332, 0.046160332, 0.038473231, 0.038473231, 0.02437656& +&5, 0.024376565, 0.0073409, 0.0073409, 0.02365255, -0.013509292, 0.010923585, 0.010923585, -0.005904152, -0.005904152, 0.& +&012388775, 0.012388775, 0.025941024, 0.025941024, 0.020902899, 0.020902899, 0.024057774, 0.024057774, 0.017886758, 0.017& +&886758, 0.010510276, 0.010510276, 0.002643905, 0.002643905, 0.002915959, 0.002915959, 0.01161235, 0.01161235, 0.02809578& +&6, 0.028095786, 0.016736019, 0.016736019, 0.018817936, 0.018817936, 0.022640045, 0.022640045, 0.003380634, 0.029970636, & +&0.016069026, -0.008527745, -0.008527745, 0.003508393, 0.003508393, 0.02365255, -0.013509292, 0.010923585, 0.010923585, -& +&0.005904152, -0.005904152, 0.012388775, 0.012388775, 0.025941024, 0.025941024, 0.020902899, 0.020902899, 0.024057774, 0.& +&024057774, 0.017886758, 0.017886758, 0.010510276, 0.010510276, 0.002643905, 0.002643905, 0.002915959, 0.002915959, 0.011& +&61235, 0.01161235, 0.028095786, 0.028095786, 0.016736019, 0.016736019, 0.018817936, 0.018817936, 0.022640045, 0.02264004& +&5, 0.003380634, 0.029970636, 0.016069026, -0.008527745, -0.008527745, 0.003508393, 0.003508393, 0.04024143, 0.046203098,& +& 0.041750509, 0.041750509, 0.044949162, 0.047142009, 0.044949162, 0.047142009, 0.038685314, 0.038685314, 0.04062763, 0.0& +&4062763, 0.039839853, 0.039839853, 0.040160821, 0.040160821, 0.038714462, 0.038714462, 0.042374642, 0.042374642, 0.04253& +&2733, 0.042532733, 0.043363674, 0.043363674, 0.040541025, 0.040541025, 0.041131615, 0.041131615, 0.039203742, 0.03920374& +&2, 0.03861106, 0.03861106, 0.039901994, 0.039901994, 0.043586581, 0.04151931, 0.039585679, 0.044802864, 0.044802864, 0.0& +&40727743, 0.040727743, 0.04024143, 0.046203098, 0.041750509, 0.041750509, 0.047142009, 0.044949162, 0.047142009, 0.04494& +&9162, 0.038685314, 0.038685314, 0.04062763, 0.04062763, 0.039839853, 0.039839853, 0.040160821, 0.040160821, 0.038714462,& +& 0.038714462, 0.042374642, 0.042374642, 0.042532733, 0.042532733, 0.043363674, 0.043363674, 0.040541025, 0.040541025, 0.& +&041131615, 0.041131615, 0.039203742, 0.039203742, 0.03861106, 0.03861106, 0.039901994, 0.039901994, 0.043586581, 0.04151& +&931, 0.039585679, 0.044802864, 0.044802864, 0.040727743, 0.040727743, 0.045215541, 0.045171556, 0.045171556, 0.045171556& +&, 0.045171556, 0.04522219, 0.04522219, 0.04522219, 0.04522219, 0.044594561, 0.044594561, 0.044594561, 0.044594561, 0.046& +&13467, 0.04613467, 0.04613467, 0.04613467, 0.044395241, 0.044395241, 0.044395241, 0.044395241, 0.045235654, 0.045235654,& +& 0.045235654, 0.045235654, 0.043605551, 0.043605551, 0.043605551, 0.043605551, 0.046632042, 0.046632042, 0.046632042, 0.& +&046632042, 0.045618805, 0.045618805, 0.047332423, 0.047332423, 0.044865828, 0.044865828, 0.043313433, 0.043313433 /) diff --git a/DB/xtb/chloroform.fh b/DB/xtb/chloroform.fh new file mode 100644 index 0000000..c3d8c73 --- /dev/null +++ b/DB/xtb/chloroform.fh @@ -0,0 +1,232 @@ +!>COSMO file for chloroform from xtb +real(wp), parameter :: area_chloroform_xtb = 184.3017873585175, volume_chloroform_xtb = 0, energy_chloroform_xtb = -16.2848751829 +integer, parameter, dimension(5) :: aid_chloroform_xtb = (/ 1, 2, 3, 4, 5 /) +real(wp), parameter, dimension(5,3) :: axyz_chloroform_xtb = reshape(btoa*(/ [-1.60524426618689, -2.7803646275943, 0.837& +&24280965367], [-1.60524426618689, 2.7803646275943, 0.83724280965367], [3.21048853237376, 0.0, 0.83724280965367], [0.0, 0& +&.0, -0.2269502312566], [0.0, 0.0, -2.28511996813968] /), shape(axyz_chloroform_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(5) :: aelement_chloroform_xtb = (/ 'cl', 'cl', 'cl', 'c', 'h' /) +integer, parameter, dimension(314) :: sid_chloroform_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& +&, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& +&, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& +&, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& +&, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3& +&, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3& +&, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4& +&, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5& +&, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5 /) +real(wp), parameter, dimension(314,3) :: sxyz_chloroform_xtb = reshape(btoa*(/ [-6.112191595, -2.780364628, 0.83724281],& +& [-1.605244266, -7.287311957, 0.83724281], [-1.605244266, -2.780364628, 5.344190139], [-1.605244266, -2.780364628, -3.66& +&9704519], [-4.20733152, -0.178277374, 3.439330063], [0.996842987, -5.382451881, 3.439330063], [-4.20733152, -5.382451881& +&, 3.439330063], [-4.20733152, -0.178277374, -1.764844444], [0.996842987, -5.382451881, -1.764844444], [-4.20733152, -5.3& +&82451881, -1.764844444], [-0.770937848, -1.946058209, 5.187006002], [-2.439550684, -1.946058209, 5.187006002], [-0.77093& +&7848, -3.614671046, 5.187006002], [-2.439550684, -3.614671046, 5.187006002], [-0.770937848, -1.946058209, -3.512520382],& +& [-2.439550684, -1.946058209, -3.512520382], [-0.770937848, -3.614671046, -3.512520382], [-2.439550684, -3.614671046, -3& +&.512520382], [-0.770937848, -7.13012782, 1.671549228], [-2.439550684, -7.13012782, 1.671549228], [-0.770937848, -7.13012& +&782, 0.002936391], [-2.439550684, -7.13012782, 0.002936391], [-5.955007458, -1.946058209, 1.671549228], [2.744518926, -3& +&.614671046, 1.671549228], [-5.955007458, -3.614671046, 1.671549228], [-5.955007458, -1.946058209, 0.002936391], [2.74451& +&8926, -3.614671046, 0.002936391], [-5.955007458, -3.614671046, 0.002936391], [-4.716935566, 0.331326672, 1.810550949], [& +&1.506447034, -5.892055927, 1.810550949], [-4.716935566, -5.892055927, 1.810550949], [-4.716935566, 0.331326672, -0.13606& +&533], [1.506447034, -5.892055927, -0.13606533], [-4.716935566, -5.892055927, -0.13606533], [1.506447034, -1.807056488, 3& +&.94893411], [-4.716935566, -1.807056488, 3.94893411], [1.506447034, -3.753672767, 3.94893411], [-4.716935566, -3.7536727& +&67, 3.94893411], [-4.716935566, -1.807056488, -2.27444849], [1.506447034, -3.753672767, -2.27444849], [-4.716935566, -3.& +&753672767, -2.27444849], [-0.631936127, 0.331326672, 3.94893411], [-2.578552406, 0.331326672, 3.94893411], [-0.631936127& +&, -5.892055927, 3.94893411], [-2.578552406, -5.892055927, 3.94893411], [-0.631936127, -5.892055927, -2.27444849], [-2.57& +&8552406, -5.892055927, -2.27444849], [0.178107347, -0.997013014, 4.572465463], [-3.38859588, -0.997013014, 4.572465463],& +& [0.178107347, -4.563716241, 4.572465463], [-3.38859588, -4.563716241, 4.572465463], [-3.38859588, -0.997013014, -2.8979& +&79844], [0.178107347, -4.563716241, -2.897979844], [-3.38859588, -4.563716241, -2.897979844], [0.178107347, -6.515587281& +&, 2.620594423], [-3.38859588, -6.515587281, 2.620594423], [0.178107347, -6.515587281, -0.946108804], [-3.38859588, -6.51& +&5587281, -0.946108804], [-5.34046692, -0.997013014, 2.620594423], [2.129978387, -4.563716241, 2.620594423], [-5.34046692& +&, -4.563716241, 2.620594423], [-5.34046692, -0.997013014, -0.946108804], [2.129978387, -4.563716241, -0.946108804], [-5.& +&34046692, -4.563716241, -0.946108804], [0.55073975, -6.738180584, 0.83724281], [-3.761228283, -6.738180584, 0.83724281],& +& [-5.563060223, -0.624380611, 0.83724281], [2.35257169, -4.936348644, 0.83724281], [-5.563060223, -4.936348644, 0.837242& +&81], [0.55073975, -2.780364628, 4.795058766], [-3.761228283, -2.780364628, 4.795058766], [0.55073975, -2.780364628, -3.1& +&20573147], [-3.761228283, -2.780364628, -3.120573147], [2.35257169, -2.780364628, 2.993226826], [-5.563060223, -2.780364& +&628, 2.993226826], [-5.563060223, -2.780364628, -1.318741207], [-1.605244266, -0.624380611, 4.795058766], [-1.605244266,& +& -4.936348644, 4.795058766], [-1.605244266, -4.936348644, -3.120573147], [-1.605244266, -6.738180584, 2.993226826], [-1.& +&605244266, -6.738180584, -1.318741207], [-6.112191595, 2.780364628, 0.83724281], [-1.605244266, 7.287311957, 0.83724281]& +&, [-1.605244266, 2.780364628, 5.344190139], [-1.605244266, 2.780364628, -3.669704519], [0.996842987, 5.382451881, 3.4393& +&30063], [-4.20733152, 5.382451881, 3.439330063], [-4.20733152, 0.178277374, 3.439330063], [0.996842987, 5.382451881, -1.& +&764844444], [-4.20733152, 5.382451881, -1.764844444], [-4.20733152, 0.178277374, -1.764844444], [-0.770937848, 3.6146710& +&46, 5.187006002], [-2.439550684, 3.614671046, 5.187006002], [-0.770937848, 1.946058209, 5.187006002], [-2.439550684, 1.9& +&46058209, 5.187006002], [-0.770937848, 3.614671046, -3.512520382], [-2.439550684, 3.614671046, -3.512520382], [-0.770937& +&848, 1.946058209, -3.512520382], [-2.439550684, 1.946058209, -3.512520382], [-0.770937848, 7.13012782, 1.671549228], [-2& +&.439550684, 7.13012782, 1.671549228], [-0.770937848, 7.13012782, 0.002936391], [-2.439550684, 7.13012782, 0.002936391], & +&[2.744518926, 3.614671046, 1.671549228], [-5.955007458, 3.614671046, 1.671549228], [-5.955007458, 1.946058209, 1.6715492& +&28], [2.744518926, 3.614671046, 0.002936391], [-5.955007458, 3.614671046, 0.002936391], [-5.955007458, 1.946058209, 0.00& +&2936391], [1.506447034, 5.892055927, 1.810550949], [-4.716935566, 5.892055927, 1.810550949], [-4.716935566, -0.331326672& +&, 1.810550949], [1.506447034, 5.892055927, -0.13606533], [-4.716935566, 5.892055927, -0.13606533], [-4.716935566, -0.331& +&326672, -0.13606533], [1.506447034, 3.753672767, 3.94893411], [-4.716935566, 3.753672767, 3.94893411], [1.506447034, 1.8& +&07056488, 3.94893411], [-4.716935566, 1.807056488, 3.94893411], [1.506447034, 3.753672767, -2.27444849], [-4.716935566, & +&3.753672767, -2.27444849], [-4.716935566, 1.807056488, -2.27444849], [-0.631936127, 5.892055927, 3.94893411], [-2.578552& +&406, 5.892055927, 3.94893411], [-0.631936127, -0.331326672, 3.94893411], [-2.578552406, -0.331326672, 3.94893411], [-0.6& +&31936127, 5.892055927, -2.27444849], [-2.578552406, 5.892055927, -2.27444849], [0.178107347, 4.563716241, 4.572465463], & +&[-3.38859588, 4.563716241, 4.572465463], [0.178107347, 0.997013014, 4.572465463], [-3.38859588, 0.997013014, 4.572465463& +&], [0.178107347, 4.563716241, -2.897979844], [-3.38859588, 4.563716241, -2.897979844], [-3.38859588, 0.997013014, -2.897& +&979844], [0.178107347, 6.515587281, 2.620594423], [-3.38859588, 6.515587281, 2.620594423], [0.178107347, 6.515587281, -0& +&.946108804], [-3.38859588, 6.515587281, -0.946108804], [2.129978387, 4.563716241, 2.620594423], [-5.34046692, 4.56371624& +&1, 2.620594423], [-5.34046692, 0.997013014, 2.620594423], [2.129978387, 4.563716241, -0.946108804], [-5.34046692, 4.5637& +&16241, -0.946108804], [-5.34046692, 0.997013014, -0.946108804], [0.55073975, 6.738180584, 0.83724281], [-3.761228283, 6.& +&738180584, 0.83724281], [2.35257169, 4.936348644, 0.83724281], [-5.563060223, 4.936348644, 0.83724281], [-5.563060223, 0& +&.624380611, 0.83724281], [0.55073975, 2.780364628, 4.795058766], [-3.761228283, 2.780364628, 4.795058766], [0.55073975, & +&2.780364628, -3.120573147], [-3.761228283, 2.780364628, -3.120573147], [2.35257169, 2.780364628, 2.993226826], [-5.56306& +&0223, 2.780364628, 2.993226826], [-5.563060223, 2.780364628, -1.318741207], [-1.605244266, 4.936348644, 4.795058766], [-& +&1.605244266, 0.624380611, 4.795058766], [-1.605244266, 4.936348644, -3.120573147], [-1.605244266, 6.738180584, 2.9932268& +&26], [-1.605244266, 6.738180584, -1.318741207], [7.717435861, 0.0, 0.83724281], [3.210488532, 4.506947329, 0.83724281], & +&[3.210488532, -4.506947329, 0.83724281], [3.210488532, 0.0, 5.344190139], [3.210488532, 0.0, -3.669704519], [5.812575786& +&, 2.602087254, 3.439330063], [5.812575786, -2.602087254, 3.439330063], [5.812575786, 2.602087254, -1.764844444], [5.8125& +&75786, -2.602087254, -1.764844444], [4.044794951, 0.834306418, 5.187006002], [2.376182114, 0.834306418, 5.187006002], [4& +&.044794951, -0.834306418, 5.187006002], [2.376182114, -0.834306418, 5.187006002], [4.044794951, 0.834306418, -3.51252038& +&2], [2.376182114, 0.834306418, -3.512520382], [4.044794951, -0.834306418, -3.512520382], [2.376182114, -0.834306418, -3.& +&512520382], [4.044794951, 4.349763192, 1.671549228], [2.376182114, 4.349763192, 1.671549228], [4.044794951, -4.349763192& +&, 1.671549228], [2.376182114, -4.349763192, 1.671549228], [4.044794951, 4.349763192, 0.002936391], [2.376182114, 4.34976& +&3192, 0.002936391], [4.044794951, -4.349763192, 0.002936391], [2.376182114, -4.349763192, 0.002936391], [7.560251724, 0.& +&834306418, 1.671549228], [7.560251724, -0.834306418, 1.671549228], [7.560251724, 0.834306418, 0.002936391], [7.560251724& +&, -0.834306418, 0.002936391], [6.322179832, 3.1116913, 1.810550949], [6.322179832, -3.1116913, 1.810550949], [6.32217983& +&2, 3.1116913, -0.13606533], [6.322179832, -3.1116913, -0.13606533], [6.322179832, 0.97330814, 3.94893411], [0.098797233,& +& 0.97330814, 3.94893411], [6.322179832, -0.97330814, 3.94893411], [0.098797233, -0.97330814, 3.94893411], [6.322179832, & +&0.97330814, -2.27444849], [6.322179832, -0.97330814, -2.27444849], [4.183796672, 3.1116913, 3.94893411], [2.237180393, 3& +&.1116913, 3.94893411], [4.183796672, -3.1116913, 3.94893411], [2.237180393, -3.1116913, 3.94893411], [4.183796672, 3.111& +&6913, -2.27444849], [2.237180393, 3.1116913, -2.27444849], [4.183796672, -3.1116913, -2.27444849], [2.237180393, -3.1116& +&913, -2.27444849], [4.993840146, 1.783351614, 4.572465463], [1.427136919, 1.783351614, 4.572465463], [4.993840146, -1.78& +&3351614, 4.572465463], [1.427136919, -1.783351614, 4.572465463], [4.993840146, 1.783351614, -2.897979844], [1.427136919,& +& 1.783351614, -2.897979844], [4.993840146, -1.783351614, -2.897979844], [1.427136919, -1.783351614, -2.897979844], [4.99& +&3840146, 3.735222653, 2.620594423], [1.427136919, 3.735222653, 2.620594423], [4.993840146, -3.735222653, 2.620594423], [& +&1.427136919, -3.735222653, 2.620594423], [4.993840146, 3.735222653, -0.946108804], [4.993840146, -3.735222653, -0.946108& +&804], [6.945711186, 1.783351614, 2.620594423], [6.945711186, -1.783351614, 2.620594423], [6.945711186, 1.783351614, -0.9& +&46108804], [6.945711186, -1.783351614, -0.946108804], [5.366472549, 3.957815957, 0.83724281], [5.366472549, -3.957815957& +&, 0.83724281], [7.168304489, 2.155984017, 0.83724281], [7.168304489, -2.155984017, 0.83724281], [5.366472549, 0.0, 4.795& +&058766], [1.054504516, 0.0, 4.795058766], [5.366472549, 0.0, -3.120573147], [7.168304489, 0.0, 2.993226826], [7.16830448& +&9, 0.0, -1.318741207], [3.210488532, 2.155984017, 4.795058766], [3.210488532, -2.155984017, 4.795058766], [3.210488532, & +&2.155984017, -3.120573147], [3.210488532, -2.155984017, -3.120573147], [3.210488532, 3.957815957, 2.993226826], [3.21048& +&8532, -3.957815957, 2.993226826], [3.210488532, 3.957815957, -1.318741207], [3.210488532, -3.957815957, -1.318741207], [& +&0.0, 0.0, 4.004296818], [0.0, 0.0, -4.458197281], [2.442911623, 2.442911623, -2.669861854], [-2.442911623, 2.442911623, & +&-2.669861854], [2.442911623, -2.442911623, -2.669861854], [-2.442911623, -2.442911623, -2.669861854], [0.783269986, 0.78& +&3269986, 3.856727995], [-0.783269986, 0.783269986, 3.856727995], [0.783269986, -0.783269986, 3.856727995], [-0.783269986& +&, -0.783269986, 3.856727995], [0.783269986, 0.783269986, -4.310628457], [-0.783269986, 0.783269986, -4.310628457], [0.78& +&3269986, -0.783269986, -4.310628457], [-0.783269986, -0.783269986, -4.310628457], [-4.083678226, 0.783269986, -1.0102202& +&17], [-4.083678226, -0.783269986, -1.010220217], [2.921342024, 0.913768654, -3.148292255], [-2.921342024, 0.913768654, -& +&3.148292255], [2.921342024, -0.913768654, -3.148292255], [-2.921342024, -0.913768654, -3.148292255], [0.913768654, 2.921& +&342024, -3.148292255], [-0.913768654, 2.921342024, -3.148292255], [0.913768654, -2.921342024, -3.148292255], [-0.9137686& +&54, -2.921342024, -3.148292255], [1.674259915, 1.674259915, -3.733680769], [-1.674259915, 1.674259915, -3.733680769], [1& +&.674259915, -1.674259915, -3.733680769], [-1.674259915, -1.674259915, -3.733680769], [1.674259915, 3.506730538, -1.90121& +&0147], [1.674259915, -3.506730538, -1.901210147], [2.024097542, 0.0, -3.942657531], [-2.024097542, 0.0, -3.942657531], [& +&-3.715707299, 0.0, -2.251047773], [0.0, 2.024097542, -3.942657531], [0.0, -2.024097542, -3.942657531], [0.0, 0.0, -4.571& +&512371], [1.320049269, 1.320049269, -3.605169237], [-1.320049269, 1.320049269, -3.605169237], [1.320049269, -1.320049269& +&, -3.605169237], [-1.320049269, -1.320049269, -3.605169237], [0.423246982, 0.423246982, -4.49177223], [-0.423246982, 0.4& +&23246982, -4.49177223], [0.423246982, -0.423246982, -4.49177223], [-0.423246982, -0.423246982, -4.49177223], [1.57857344& +&, 0.493763111, -3.863693408], [-1.57857344, 0.493763111, -3.863693408], [1.57857344, -0.493763111, -3.863693408], [-1.57& +&857344, -0.493763111, -3.863693408], [0.493763111, 1.57857344, -3.863693408], [-0.493763111, 1.57857344, -3.863693408], & +&[0.493763111, -1.57857344, -3.863693408], [-0.493763111, -1.57857344, -3.863693408], [0.904701405, 0.904701405, -4.18001& +&3357], [-0.904701405, 0.904701405, -4.180013357], [0.904701405, -0.904701405, -4.180013357], [-0.904701405, -0.904701405& +&, -4.180013357], [0.904701405, 1.894893389, -3.189821373], [0.904701405, -1.894893389, -3.189821373], [1.894893389, 0.90& +&4701405, -3.189821373], [-1.894893389, 0.904701405, -3.189821373], [1.894893389, -0.904701405, -3.189821373], [-1.894893& +&389, -0.904701405, -3.189821373], [1.093739313, 0.0, -4.29293583], [-1.093739313, 0.0, -4.29293583], [2.007815862, 0.0, & +&-3.378859281], [-2.007815862, 0.0, -3.378859281], [0.0, 1.093739313, -4.29293583], [0.0, -1.093739313, -4.29293583], [0.& +&0, 2.007815862, -3.378859281], [0.0, -2.007815862, -3.378859281] /), shape(sxyz_chloroform_xtb),order=(/2,1/)) +real(wp), parameter, dimension(314) :: sarea_chloroform_xtb = (/ 0.273640133, 0.273640133, 0.273640133, 0.273640133, 0.7& +&00044481, 0.700044481, 0.700044481, 0.700044481, 0.700044481, 0.700044481, 0.586965023, 0.586965023, 0.586965023, 0.5869& +&65023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.5869650& +&23, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.710700351, 0.710700351, 0.710700351, 0.710700351,& +& 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.& +&710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.685872655, 0.685872655, 0.685872655, 0.685& +&872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872& +&655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583& +&, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0& +&.692986583, 0.692986583, 0.692986583, 0.273640133, 0.273640133, 0.273640133, 0.273640133, 0.700044481, 0.700044481, 0.70& +&0044481, 0.700044481, 0.700044481, 0.700044481, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.58696& +&5023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.58696502& +&3, 0.586965023, 0.586965023, 0.586965023, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, & +&0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.7& +&10700351, 0.710700351, 0.710700351, 0.710700351, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.6858& +&72655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.6858726& +&55, 0.685872655, 0.685872655, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583,& +& 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.& +&692986583, 0.273640133, 0.273640133, 0.273640133, 0.273640133, 0.273640133, 0.700044481, 0.700044481, 0.700044481, 0.700& +&044481, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965& +&023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023& +&, 0.586965023, 0.586965023, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0& +&.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.71& +&0700351, 0.710700351, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.68587& +&2655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.68587265& +&5, 0.685872655, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, & +&0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.2& +&41185721, 0.241185721, 0.617017436, 0.617017436, 0.617017436, 0.617017436, 0.517349488, 0.517349488, 0.517349488, 0.5173& +&49488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.626409493, 0.626409493, 0.6264094& +&93, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.604526425, 0.604526425, 0.604526425, 0.604526425,& +& 0.604526425, 0.604526425, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.070423299, 0.180161591, 0.& +&180161591, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182& +&903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514& +&367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189& +&, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189 /) +real(wp), parameter, dimension(314) :: su_chloroform_xtb = (/ -0.001111296, -0.001232302, -0.001017633, 0.001406872, -0.& +&000904321, -0.001196326, -0.001268175, 0.00015705, -0.000487399, -0.000979999, -0.000972669, -0.001009523, -0.001090243,& +& -0.001105052, 0.000968828, 0.001153549, 0.001084652, 0.00033993, -0.001210552, -0.00124095, -0.001115923, -0.001175961,& +& -0.001053773, -1.9207e-05, -0.00117075, -0.000840691, -1.1178e-05, -0.001120593, -0.000414767, -0.001066264, -0.0012396& +&37, -0.000206954, -0.000705022, -0.00115724, -0.000289464, -0.001209978, -0.001048624, -0.001177042, -7.5301e-05, 0.0001& +&51789, -0.0007713, -0.000526494, -0.00037811, -0.001154451, -0.001317526, -0.000778471, -0.001001586, -0.000885788, -0.0& +&01017435, -0.001171323, -0.001296336, 0.000599601, 0.000153614, -0.000809892, -0.001172454, -0.00124859, -0.000885936, -& +&0.001050138, -0.001035876, -0.001003646, -0.001140776, -0.000298329, -0.00029619, -0.001012169, -0.001117644, -0.0012795& +&79, -0.000692216, -0.000614945, -0.001220379, -0.000987519, -0.001147073, 0.000931717, 4.5187e-05, -4.6e-08, -0.00115154& +&6, -0.000747986, -0.000842256, -0.001231565, -0.000432795, -0.001145299, -0.00096926, -0.001111296, -0.001232302, -0.001& +&017633, 0.001406872, -0.001196326, -0.001268175, -0.000904321, -0.000487399, -0.000979999, 0.00015705, -0.001090243, -0.& +&001105052, -0.000972669, -0.001009523, 0.001084652, 0.00033993, 0.000968828, 0.001153549, -0.001210552, -0.00124095, -0.& +&001115923, -0.001175961, -1.9207e-05, -0.00117075, -0.001053773, -1.1178e-05, -0.001120593, -0.000840691, -0.001066264, & +&-0.001239637, -0.000414767, -0.000705022, -0.00115724, -0.000206954, -0.001048624, -0.001177042, -0.000289464, -0.001209& +&978, 0.000151789, -0.0007713, -7.5301e-05, -0.001154451, -0.001317526, -0.000526494, -0.00037811, -0.000778471, -0.00100& +&1586, -0.001171323, -0.001296336, -0.000885788, -0.001017435, 0.000153614, -0.000809892, 0.000599601, -0.001172454, -0.0& +&0124859, -0.000885936, -0.001050138, -0.001003646, -0.001140776, -0.001035876, -0.00029619, -0.001012169, -0.000298329, & +&-0.001117644, -0.001279579, -0.000614945, -0.001220379, -0.000692216, -0.000987519, -0.001147073, 0.000931717, 4.5187e-0& +&5, -4.6e-08, -0.001151546, -0.000747986, -0.001231565, -0.000842256, -0.000432795, -0.001145299, -0.00096926, -0.0012478& +&47, -0.000714407, -0.000714407, -0.001049597, 0.001178003, -0.001117176, -0.001117176, -0.000875628, -0.000875628, -0.00& +&1107817, -0.001018105, -0.001107817, -0.001018105, 0.000402698, 0.001189765, 0.000402698, 0.001189765, -0.001047505, -0.& +&000691102, -0.001047505, -0.000691102, -0.000705155, -0.000394631, -0.000705155, -0.000394631, -0.001229872, -0.00122987& +&2, -0.001207175, -0.001207175, -0.001195745, -0.001195745, -0.001071237, -0.001071237, -0.001313492, -0.000297539, -0.00& +&1313492, -0.000297539, -0.00095348, -0.00095348, -0.001199022, -0.001041211, -0.001199022, -0.001041211, -0.000395737, 0& +&.00013883, -0.000395737, 0.00013883, -0.001161972, -0.000887544, -0.001161972, -0.000887544, -0.000579759, 1.1078e-05, -& +&0.000579759, 1.1078e-05, -0.001178601, -5.79e-07, -0.001178601, -5.79e-07, -0.000747055, -0.000747055, -0.001188487, -0.& +&001188487, -0.001048015, -0.001048015, -0.001092155, -0.001092155, -0.001244926, -0.001244926, -0.001274292, -0.00076607& +&4, -0.000645093, -0.001280291, -0.001023617, -0.001190611, -0.001190611, 0.00044688, 0.00044688, -0.001095488, -0.001095& +&488, -0.00026916, -0.00026916, 0.002233945, 0.003623108, 0.004802756, 2.6e-07, 0.004802756, 2.6e-07, 0.000601277, 3.5181& +&e-05, 0.000601277, 3.5181e-05, 0.004992126, 0.004992863, 0.004992126, 0.004992863, 1.707e-05, 1.707e-05, 0.003352282, 0.& +&005884442, 0.003352282, 0.005884442, 0.005903663, 0.002731581, 0.005903663, 0.002731581, 0.006459639, 0.006314688, 0.006& +&459639, 0.006314688, 0.003702032, 0.003702032, 0.006090393, 0.006303514, 0.004352428, 0.006234313, 0.006234313, 0.008926& +&228, 0.005332043, 0.005374415, 0.005332043, 0.005374415, 0.008857997, 0.008822629, 0.008857997, 0.008822629, 0.007517396& +&, 0.007589944, 0.007517396, 0.007589944, 0.007499145, 0.007482034, 0.007499145, 0.007482034, 0.008645077, 0.008631911, 0& +&.008645077, 0.008631911, 0.001321836, 0.001321836, 0.000857787, 0.001330199, 0.000857787, 0.001330199, 0.0087342, 0.0087& +&05049, 0.002848074, 0.003081756, 0.008726418, 0.008726418, 0.003004829, 0.003004829 /) +real(wp), parameter, dimension(314) :: spot_chloroform_xtb = (/ -0.008655123, -0.010889735, -0.018009171, 0.051637222, -& +&0.016710818, -0.015301367, -0.016239353, 0.027216249, 0.009850152, -0.001247114, -0.017553021, -0.017860188, -0.01793602& +&4, -0.018061036, 0.09730136, 0.055959144, 0.040621528, 0.027334365, -0.012390289, -0.01323042, -0.007557235, -0.00899203& +&7, -0.010649502, -0.012971582, -0.011946881, -0.003784297, 0.002110314, -0.006730083, -0.012476081, -0.010897084, -0.013& +&600443, 0.003365587, -0.002316337, -0.008700222, -0.018651391, -0.016313619, -0.01702271, -0.0165754, 0.016552674, 0.033& +&85648, 0.005883309, -0.01470547, -0.018704293, -0.016503589, -0.016898838, 0.006827928, 0.00249964, -0.016345432, -0.017& +&532281, -0.017262538, -0.017566928, 0.047686364, 0.024829534, 0.009958584, -0.013876733, -0.015127818, -0.00138026, -0.0& +&0589707, -0.013404364, -0.013846571, -0.014599227, 0.006057704, 0.009378625, -0.004254754, -0.008777934, -0.011663124, -& +&0.006045753, -0.005874469, -0.01081966, -0.017652095, -0.01758117, 0.070452782, 0.022919534, -0.019485116, -0.014554247,& +& 0.001813558, -0.017189121, -0.01771711, 0.015670208, -0.015345803, -0.002785219, -0.008655123, -0.010889735, -0.0180091& +&71, 0.051637222, -0.015301367, -0.016239353, -0.016710818, 0.009850152, -0.001247114, 0.027216249, -0.017936024, -0.0180& +&61036, -0.017553021, -0.017860188, 0.040621528, 0.027334365, 0.09730136, 0.055959144, -0.012390289, -0.01323042, -0.0075& +&57235, -0.008992037, -0.012971582, -0.011946881, -0.010649502, 0.002110314, -0.006730083, -0.003784297, -0.010897084, -0& +&.013600443, -0.012476081, -0.002316337, -0.008700222, 0.003365587, -0.01702271, -0.0165754, -0.018651391, -0.016313619, & +&0.03385648, 0.005883309, 0.016552674, -0.016503589, -0.016898838, -0.01470547, -0.018704293, 0.006827928, 0.00249964, -0& +&.017262538, -0.017566928, -0.016345432, -0.017532281, 0.024829534, 0.009958584, 0.047686364, -0.013876733, -0.015127818,& +& -0.00138026, -0.00589707, -0.013846571, -0.014599227, -0.013404364, 0.009378625, -0.004254754, 0.006057704, -0.00877793& +&4, -0.011663124, -0.005874469, -0.01081966, -0.006045753, -0.017652095, -0.01758117, 0.070452782, 0.022919534, -0.019485& +&116, -0.014554247, 0.001813558, -0.01771711, -0.017189121, 0.015670208, -0.015345803, -0.002785219, -0.011629718, -0.005& +&934508, -0.005934508, -0.017984852, 0.05166154, -0.015709089, -0.015709089, 0.002030545, 0.002030545, -0.017981928, -0.0& +&17697465, -0.017981928, -0.017697465, 0.031534591, 0.077522029, 0.031534591, 0.077522029, -0.010230228, -0.010972665, -0& +&.010230228, -0.010972665, -0.002370989, 0.001283803, -0.002370989, 0.001283803, -0.01336229, -0.01336229, -0.009227439, & +&-0.009227439, -0.012475437, -0.012475437, -0.006601473, -0.006601473, -0.016834607, -0.015485176, -0.016834607, -0.01548& +&5176, 0.002806956, 0.002806956, -0.016263417, -0.017287996, -0.016263417, -0.017287996, 0.01449703, 0.038880052, 0.01449& +&703, 0.038880052, -0.017355198, -0.017590571, -0.017355198, -0.017590571, 0.014308231, 0.101794427, 0.014308231, 0.10179& +&4427, -0.013555176, -0.018165165, -0.013555176, -0.018165165, 0.000390872, 0.000390872, -0.014800219, -0.014800219, -0.0& +&04986108, -0.004986108, -0.008484777, -0.008484777, -0.010929126, -0.010929126, -0.017764385, -0.016582314, 0.013550959,& +& -0.015663928, -0.004137822, -0.017550207, -0.017550207, 0.038447078, 0.038447078, -0.014563446, -0.014563446, 0.0115129& +&12, 0.011512912, -0.013916079, 0.116216073, 0.04984701, 0.044522654, 0.04984701, 0.044522654, -0.015470874, -0.016215961& +&, -0.015470874, -0.016215961, 0.106956619, 0.106871488, 0.106956619, 0.106871488, 0.018174167, 0.018174167, 0.059357812,& +& 0.061815544, 0.059357812, 0.061815544, 0.062165329, 0.058956463, 0.062165329, 0.058956463, 0.080565439, 0.079552704, 0.& +&080565439, 0.079552704, 0.035004561, 0.035004561, 0.088129885, 0.088911815, 0.041893707, 0.088521796, 0.088521796, 0.108& +&805105, 0.107359826, 0.106700201, 0.107359826, 0.106700201, 0.108669945, 0.108655612, 0.108669945, 0.108655612, 0.107357& +&5, 0.107660598, 0.1073575, 0.107660598, 0.107713961, 0.107300445, 0.107713961, 0.107300445, 0.10816613, 0.108024388, 0.1& +&0816613, 0.108024388, 0.107201772, 0.107201772, 0.106111306, 0.106517606, 0.106111306, 0.106517606, 0.108252867, 0.10835& +&2963, 0.105947429, 0.107296038, 0.108302342, 0.108302342, 0.106627271, 0.106627271 /) diff --git a/DB/xtb/chlorohexane.fh b/DB/xtb/chlorohexane.fh new file mode 100644 index 0000000..c8fd208 --- /dev/null +++ b/DB/xtb/chlorohexane.fh @@ -0,0 +1,681 @@ +!>COSMO file for chlorohexane from xtb +real(wp), parameter :: area_chlorohexane_xtb = 335.8661138752206, volume_chlorohexane_xtb = 0, energy_chlorohexane_xtb =& +& -24.0407973658 +integer, parameter, dimension(20) :: aid_chlorohexane_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17& +&, 18, 19, 20 /) +real(wp), parameter, dimension(20,3) :: axyz_chlorohexane_xtb = reshape(btoa*(/ [7.12105477992478, -2.36850056865473, 0.& +&69459741268924], [1.28671952533653, -0.41902685117892, -0.44692629514671], [-1.33202134023596, 0.43087279664311, 0.42433& +&96829101], [3.37823684958525, 1.34013361184991, 0.47928233562021], [-3.44692198090784, -1.32199753530642, -0.46856265400& +&314], [5.98683040444493, 0.71860379288083, -0.50393019346027], [-6.05846363401804, -0.43978773103636, 0.39130633023558],& +& [1.33384661635411, -0.50208814110671, -2.52281822310863], [1.64617693658165, -2.34573123365407, 0.23374619048757], [-1.& +&36461902598803, 0.54159274202621, 2.49982102485426], [-1.6990853004493, 2.35545961865385, -0.26988937893958], [3.4065268& +&0377847, 1.40740558983835, 2.55188534170003], [2.9865993884888, 3.27718139753887, -0.16992963878704], [-3.08833484714281& +&, -3.24020065106729, 0.24115128727089], [-3.39952035964785, -1.44640373038642, -2.54085523103954], [6.02904325589452, 0.& +&54693204616154, -2.56091128478793], [7.40217080702615, 2.08342678239999, 0.11777790419501], [-6.1635734757868, -0.347273& +&68592237, 2.45839403826861], [-7.5460018397732, -1.72115931150166, -0.2633798314932], [-6.47866356346532, 1.450561061822& +&23, -0.3450988174655] /), shape(axyz_chlorohexane_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(20) :: aelement_chlorohexane_xtb = (/ 'cl', 'c', 'c', 'c', 'c', 'c', 'c', 'h', 'h& +&', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(930) :: sid_chlorohexane_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& +& 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& +& 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,& +& 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3,& +& 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3,& +& 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4,& +& 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5,& +& 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6,& +& 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6,& +& 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7,& +& 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7,& +& 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8,& +& 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9,& +& 9, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, & +&10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, & +&11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, & +&12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 13, 13, & +&13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, & +&13, 13, 13, 13, 13, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, & +&14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, & +&15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 16, 16, 16, 16, 16, 16, 16, 16, 16, & +&16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 17, 17, & +&17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, & +&17, 17, 17, 17, 17, 17, 17, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, & +&18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, & +&19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, & +&19, 19, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, & +&20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20 /) +real(wp), parameter, dimension(930,3) :: sxyz_chlorohexane_xtb = reshape(btoa*(/ [11.628002109, -2.368500569, 0.69459741& +&3], [7.12105478, -6.875447898, 0.694597413], [7.12105478, -2.368500569, 5.201544742], [7.12105478, -2.368500569, -3.8123& +&49916], [9.723142034, 0.233586685, 3.296684666], [9.723142034, -4.970587822, 3.296684666], [4.518967526, -4.970587822, 3& +&.296684666], [9.723142034, 0.233586685, -1.907489841], [9.723142034, -4.970587822, -1.907489841], [4.518967526, -4.97058& +&7822, -1.907489841], [7.955361198, -1.53419415, 5.044360605], [6.286748362, -1.53419415, 5.044360605], [7.955361198, -3.& +&202806987, 5.044360605], [6.286748362, -3.202806987, 5.044360605], [7.955361198, -1.53419415, -3.655165779], [6.28674836& +&2, -1.53419415, -3.655165779], [7.955361198, -3.202806987, -3.655165779], [6.286748362, -3.202806987, -3.655165779], [7.& +&955361198, -6.718263761, 1.528903831], [6.286748362, -6.718263761, 1.528903831], [7.955361198, -6.718263761, -0.13970900& +&6], [6.286748362, -6.718263761, -0.139709006], [11.470817972, -1.53419415, 1.528903831], [11.470817972, -3.202806987, 1.& +&528903831], [11.470817972, -1.53419415, -0.139709006], [11.470817972, -3.202806987, -0.139709006], [10.23274608, 0.74319& +&0731, 1.667905552], [10.23274608, -5.480191869, 1.667905552], [4.00936348, -5.480191869, 1.667905552], [10.23274608, 0.7& +&43190731, -0.278710727], [10.23274608, -5.480191869, -0.278710727], [4.00936348, -5.480191869, -0.278710727], [10.232746& +&08, -1.395192429, 3.806288713], [4.00936348, -1.395192429, 3.806288713], [10.23274608, -3.341808708, 3.806288713], [4.00& +&936348, -3.341808708, 3.806288713], [10.23274608, -1.395192429, -2.417093887], [10.23274608, -3.341808708, -2.417093887]& +&, [4.00936348, -3.341808708, -2.417093887], [8.09436292, 0.743190731, 3.806288713], [6.14774664, 0.743190731, 3.80628871& +&3], [8.09436292, -5.480191869, 3.806288713], [6.14774664, -5.480191869, 3.806288713], [8.09436292, -5.480191869, -2.4170& +&93887], [6.14774664, -5.480191869, -2.417093887], [8.904406394, -0.585148955, 4.429820066], [5.337703166, -0.585148955, & +&4.429820066], [8.904406394, -4.151852182, 4.429820066], [5.337703166, -4.151852182, 4.429820066], [8.904406394, -0.58514& +&8955, -3.040625241], [8.904406394, -4.151852182, -3.040625241], [5.337703166, -4.151852182, -3.040625241], [8.904406394,& +& 1.366722085, 2.477949026], [8.904406394, -6.103723222, 2.477949026], [5.337703166, -6.103723222, 2.477949026], [8.90440& +&6394, -6.103723222, -1.088754201], [5.337703166, -6.103723222, -1.088754201], [10.856277433, -0.585148955, 2.477949026],& +& [10.856277433, -4.151852182, 2.477949026], [3.385832127, -4.151852182, 2.477949026], [10.856277433, -0.585148955, -1.08& +&8754201], [10.856277433, -4.151852182, -1.088754201], [3.385832127, -4.151852182, -1.088754201], [9.277038797, -6.326316& +&525, 0.694597413], [4.965070763, -6.326316525, 0.694597413], [11.078870736, -0.212516552, 0.694597413], [11.078870736, -& +&4.524484585, 0.694597413], [3.163238823, -4.524484585, 0.694597413], [9.277038797, -2.368500569, 4.652413369], [4.965070& +&763, -2.368500569, 4.652413369], [9.277038797, -2.368500569, -3.263218544], [4.965070763, -2.368500569, -3.263218544], [& +&11.078870736, -2.368500569, 2.850581429], [3.163238823, -2.368500569, 2.850581429], [11.078870736, -2.368500569, -1.4613& +&86604], [7.12105478, -0.212516552, 4.652413369], [7.12105478, -4.524484585, 4.652413369], [7.12105478, -4.524484585, -3.& +&263218544], [7.12105478, 1.589315388, 2.850581429], [7.12105478, -6.326316525, 2.850581429], [7.12105478, -6.326316525, & +&-1.461386604], [1.286719525, -4.650273901, -0.446926295], [1.286719525, -0.419026851, 3.784320754], [1.286719525, -0.419& +&026851, -4.678173345], [3.729631148, -2.861938474, 1.995985328], [-1.156192098, 2.023884772, -2.889837918], [3.729631148& +&, -2.861938474, -2.889837918], [-1.156192098, -2.861938474, -2.889837918], [0.503449539, 0.364243135, 3.636751931], [2.0& +&69989511, -1.202296837, 3.636751931], [0.503449539, -1.202296837, 3.636751931], [2.069989511, 0.364243135, -4.530604521]& +&, [0.503449539, 0.364243135, -4.530604521], [2.069989511, -1.202296837, -4.530604521], [0.503449539, -1.202296837, -4.53& +&0604521], [2.069989511, -4.502705077, 0.336343691], [0.503449539, -4.502705077, 0.336343691], [0.503449539, 3.664651375,& +& -1.230196281], 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0.178345189, 0.& +&178345189, 0.178345189, 0.178345189 /) +real(wp), parameter, dimension(930) :: su_chlorohexane_xtb = (/ -0.00350262, -0.003767166, -0.003604427, -0.002731637, -& +&0.003154352, -0.003692068, -0.003724975, -0.00236471, -0.003596741, -0.003674512, -0.003575797, -0.003571497, -0.0036235& +&3, -0.003619738, -0.00256459, -0.001788873, -0.00311841, -0.003012816, -0.003683965, -0.00375995, -0.003696299, -0.00371& +&0948, -0.003469083, -0.003583409, -0.003411025, -0.003536285, -0.002742317, -0.003700337, -0.003686873, -0.00266453, -0.& +&003665256, -0.003634482, -0.003611821, -0.00349214, -0.003579168, -0.00377873, -0.00310627, -0.003448978, -0.003443343, & +&-0.003041119, -0.003118744, -0.003753813, -0.003659468, -0.003625842, -0.003578625, -0.003473008, -0.003378385, -0.00368& +&8256, -0.003654953, -0.002418846, -0.003529414, -0.003429163, -0.002719869, -0.0036491, -0.00367933, -0.003630629, -0.00& +&3603061, -0.003379878, -0.003644241, -0.003824017, -0.003151356, 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0.001776147, 5.98e-07, 0.0& +&01670655, 0.000650871, 0.001788994, 0.001711378, 0.000118702, 0.001749432, 0.001352663, 0.000675926, 0.00177168, 0.00112& +&0016, 0.000289485, 0.001584157, 0.001875811, 0.000182912, 0.000512704, 0.001369798, 0.001921824, 0.000684781, 0.00107324& +&4, 3e-08, 0.001840465, 0.001901453, 0.001863452, 0.001866643, 5.4443e-05, 0.000479224, 0.000381347, 0.00171001, 0.001122& +&653, 0.001874573, 0.001232913, 0.000140193, 0.000458759, 0.001865302, 0.001888495, 0.001183638, 0.001802957, 0.000995635& +&, 0.001699962, 0.001878367, 0.001879794, 0.000298471, 0.001608505, 0.001657596, 0.00186219, 0.00142722, 0.000375912, 0.0& +&00162604, 0.001761519, 0.00146757, 0.001887543 /) +real(wp), parameter, dimension(930) :: spot_chlorohexane_xtb = (/ -0.046820173, -0.0577069, -0.047065537, -0.01559995, -& +&0.030159076, -0.057985476, -0.050929381, -0.002656015, -0.050995782, -0.040918334, -0.044029606, -0.039932512, -0.051945& +&941, -0.049221386, -0.007148132, 0.010193142, 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0.013934554, -0.00443376, -0.003105443, 0.005880967, 0.00309051& +&8, 0.002573863, 0.004351476, -0.001033593, -0.000550733, 0.014542355, 0.011708149, 0.013088498, 0.011150244, 0.002502774& +&, 0.001868483, 0.01322159, 0.001582774, 0.001593666, -0.003268963, -0.000897781, -0.001561392, 0.001115249, 0.003216358,& +& 0.010580803, 0.003456865, -0.001065529, -0.001167844, 0.01343921, 0.009168617, 0.004490502, 0.00417367, -0.003506503, -& +&0.002169779, 0.014699237, 0.007649811, 0.008756022, 0.006278587, -4.5635e-05, -0.000407451, 0.010244594, 0.001013177, 0.& +&001536623, 0.003554149, -0.000372385, 0.000348987, 0.014139576, 0.007227966, -0.002084807, 0.011887544, 0.00853755, 0.00& +&1763445, 0.01335538, 0.002344047, -0.004881472, 0.054681288, -0.008855981, 0.049803199, 0.037178386, 0.042164324, 0.0533& +&01702, -0.026996057, 0.008247013, 0.001574616, -0.039647998, -0.018328288, 0.049234502, 0.051954698, 0.038203616, 0.0425& +&35803, 0.053206148, 0.057986429, 0.052497124, 0.057504418, 0.009745523, -0.033358802, 0.015255705, -0.017069829, 0.04972& +&8987, 0.045870126, 0.003707829, 0.030461135, 0.044026225, 0.008148704, 0.038227867, 0.044407139, 0.048446153, 0.05159637& +&, -0.017552898, -0.004000289, 0.017573834, 0.044370618, 0.050058983, 0.011798273, 0.026535947, 0.050668948, 0.048889765,& +& 0.059474803, -0.028398378, 0.027252431, 0.031668996, -0.026426517, 0.053309268, 0.035770843, -0.022583429, 0.033583785,& +& 0.044151946, -0.017363237, 0.010139703, 0.027603958, 0.051171645, 0.01905178, 0.04869123, 0.051551882, 0.005940351, 0.0& +&14190155, -0.000555325, 0.010287523, 0.005060594, 0.009627407, 0.007072169, -0.003510626, 0.003287417, 0.009894874, 0.00& +&7972473, 0.009894548, 0.010824739, 0.006655206, 0.008413078, 0.006514262, 0.005458216, 0.007418075, 0.004083026, 0.01223& +&1977, 0.01189246, -0.001143239, 0.000193031, 0.015196814, 0.015810773, -0.000363245, 0.001589117, 0.005237757, 0.0056780& +&08, 0.006210389, 0.007542182, 0.007836461, 0.005259805, 0.010026578, 0.009153051, 0.006243368, -0.000957188, 0.005015239& +&, 0.00659956, 0.006904179, 0.009000421, 0.008568703, -0.001197997, 0.001315756, 0.011093191, 0.012088483, 0.003422453, 0& +&.008821512, 0.008685276, 0.000694701, 0.004934955, 0.007337436, 0.007538816, 0.00489418, 0.010520209, 0.008936194, -0.00& +&1329878, 0.001639724, 0.014411815, 0.014499778, 0.005495562, 0.005640825, 0.004810851, 0.007345627, 0.009436021, 0.01514& +&251, 0.011955476, 0.004560731, 0.006657507, 0.007963573, 0.005582239, 0.007943793, 0.005226319, 0.004857468, 0.006964923& +&, 0.00985805, 0.003374141, 0.00811234, 0.003477958, 0.00958539, -0.001268934, 0.015429402, 0.000670863, 0.024935901, 0.0& +&38133573, 0.024716963, 0.016149939, 0.016173249, 0.027949644, 0.025651489, 0.023630181, 0.022352803, 0.007153523, 0.0088& +&68704, 0.008077064, 0.033919166, 0.022125699, 0.024899961, 0.019409965, 0.033865251, 0.029248999, 0.015767823, 0.0161161& +&97, 0.032472919, 0.025774212, 0.020955403, 0.019465954, 0.038362614, 0.027607821, 0.010280553, 0.012535507, 0.018506815,& +& 0.015212352, 0.027688638, 0.022566321, 0.031812402, 0.018095495, 0.029465278, 0.019464597, 0.033078045, 0.012168515, -0& +&.013250984, -0.012115617, -0.035037047, -0.006006555, -0.023128057, -0.001518086, -0.017551872, -0.01014024, -0.01871066& +&5, -0.010434477, -0.016405365, -0.008697227, -0.04011412, -0.003987858, -0.035091013, -0.002558223, -0.040116896, -0.020& +&792925, -0.010896445, -0.011153046, -0.003898939, -0.025968746, -0.008054131, -0.0265035, -0.007688824, -0.020288284, -0& +&.004363451, -0.02744199, -0.005331424, -0.02602964, -0.014638695, -0.015022883, -0.009733953, 0.013563986, 0.021565011, & +&0.015300472, 0.005997965, 0.005678631, 0.01549856, 0.01458012, 0.012137329, 0.011746604, 0.022751164, 0.020241859, 0.014& +&115659, 0.017989095, 0.012732238, 0.011731479, 0.009472745, 0.020012996, 0.017878173, 0.006040528, 0.006191807, 0.018247& +&138, 0.015294338, 0.00970601, 0.009324383, 0.022787364, 0.017769172, 0.00187665, 0.001892359, 0.021785827, 0.011731006, & +&0.004243179, 0.014419552, 0.012434665, 0.015411823, 0.008939039, 0.017253863, 0.009104308, 0.020445363, 0.0028455, 0.029& +&656863, 0.020856107, 0.032409985, 0.021013563, 0.034253683, 0.022687213, 0.024856802, 0.021761341, 0.031235255, 0.027554& +&772, 0.031631289, 0.02794418, 0.014743662, 0.03748284, 0.02199647, 0.038153556, 0.022656691, 0.018079246, 0.028572682, 0& +&.024615915, 0.030154373, 0.026130683, 0.029458478, 0.022359465, 0.032687307, 0.024738535, 0.033639313, 0.025653999, 0.01& +&7373656, 0.019195524, 0.035206779, 0.025064905, 0.019217129, 0.01679741, 0.02623606, 0.028205945, 0.029216586, 0.0205434& +&39, 0.031286817, 0.033583105, -0.004869984, 0.012956546, 0.022808974, 0.024817342, 0.015373237, 0.018520438, 0.044476935& +&, 0.044273186, 0.039089811, 0.038087686, 0.021464176, 0.028182618, 0.008198109, 0.021271352, 0.0329925, 0.033836691, 8.7& +&54e-06, 0.00708793, 0.02624047, 0.029292429, 0.007170082, 0.016079307, 0.03854191, 0.038756754, -0.014372355, 0.00344548& +&5, 0.028661836, 0.03201828, -0.003917602, 0.017411876, 0.016976845, 0.023603313, 0.014166698, 0.025676678, 0.028939403, & +&0.010459651, 0.038429565, -0.004105243, 0.055209541, 0.056940694, 0.058824181, 0.050342438, 0.063619535, 0.052252939, 0.& +&059996563, 0.054827142, 0.056038015, 0.053786442, 0.056912561, 0.054466605, 0.047309497, 0.061699255, 0.050897088, 0.063& +&557135, 0.051630842, 0.049736273, 0.055194213, 0.05249044, 0.058750091, 0.054948821, 0.062387859, 0.053197839, 0.0572624& +&18, 0.052208489, 0.05961743, 0.05354344, 0.04837629, 0.049983804, 0.059228863, 0.052604362, 0.049729368, 0.050134799, 0.& +&057105717, 0.054203128, 0.056191281, 0.002477146, -0.002200473, -0.000551354, 0.000607637, 0.00180952, 0.001907008, -0.0& +&0113189, -0.001103725, 0.001809043, 0.002416947, 0.00237945, 0.002895779, -0.002732029, -0.000191661, 0.001241995, 0.000& +&690719, 0.001677794, -0.002335311, 0.00066634, 0.001268211, 0.003115569, 0.003280355, -0.000691072, -0.000151264, 0.0007& +&57685, 0.001956348, 0.002156682, 0.002911066, -0.001715822, 2.1842e-05, 0.001182111, 0.002484291, -0.000823629, -0.00286& +&379, 0.000315486, 0.001686769, 0.003099375, 0.013166832, 0.014600881, 0.009247489, 0.010650001, 0.008394804, 0.014084092& +&, 0.012833598, 0.013068775, 0.012100858, 0.006836718, 0.006303067, 0.007479943, 0.004930082, 0.015037099, 0.009417037, 0& +&.013194112, 0.009118865, 0.013921574, 0.012001111, 0.010417835, 0.009727476, 0.014874754, 0.011726289, 0.012339434, 0.01& +&0552959, 0.012390008, 0.008542615, 0.00852278, 0.007391885, 0.010500153, 0.006114815, 0.014228873, 0.011168833, 0.013591& +&274, 0.006560005, 0.013656498, 0.011488848, 0.011556592, 0.008575506, 0.045310153, 0.054793629, 0.060110175, 0.021747495& +&, 0.034215738, 0.047634246, 0.049706292, 0.040323082, 0.042859586, 0.026899058, 0.045391606, 0.053662118, 0.034047199, 0& +&.045207601, 0.057762565, 0.059626474, 0.023878385, 0.028479205, 0.050658547, 0.05472759, 0.032787236, 0.039333298, 0.063& +&161425, 0.0659069, 0.008406219, 0.020186863, 0.050276242, 0.022540621, 0.040273144, 0.042043551, 0.048223595, 0.03766704& +&4, 0.050818077, 0.053947439, 0.034426595, 0.064275115, 0.014718879, 0.02967952, 0.060479687, 0.027643754, 0.041722677, 0& +&.054430636, 0.032483629, 0.038032766, 0.016529952, 0.055595897, 0.061495206, 0.059177396, 0.065550767, 0.033089829, 0.02& +&049714, 0.037564579, 0.026399742, 0.04574982, 0.049933057, 0.030976512, 0.013923464, 0.049809598, 0.04684427, 0.05331254& +&5, 0.063162302, 0.037379412, 0.060399282, 0.049395989, 0.061981193, 0.057222506, 0.037247107, 0.046068637, 0.052583138, & +&0.042384926, 0.023426457, 0.024656836, 0.038507897, 0.043882645, 0.054545346, 0.065082732, 0.009781192, 0.009309868, 0.0& +&10059248, 0.003171742, 0.007022286, 0.010098524, 0.010365171, 0.008765751, 0.009283297, 0.00826449, 0.008964645, 0.00700& +&3952, 0.006325753, 0.008481201, 0.004791017, 0.008339643, 0.009715488, 0.005844912, 0.008691833, 0.01057584, 0.010730329& +&, 0.005103696, 0.006419926, 0.01014811, 0.010552064, 0.006754662, 0.008405587, 0.009073473, 0.009837942, 0.000855413, 0.& +&004582129, 0.006304769, 0.008783952, 0.007002242, 0.008674461, 0.009777011, 0.004454145, 0.008371431, 0.010799178, 0.007& +&635977, 0.010194529, 0.003489459, 0.009103233, 0.004884083, 0.004868442, 0.006909768, 0.007406382, 0.008795538, 0.005896& +&113, 0.003590737, 0.006782637, 0.002628758, 0.005737804, 0.003735347, 0.006510729, 0.008343473, 0.008890151, 0.009052728& +&, 0.009453285, 0.00819216, 0.008844071, 0.006814152, 0.008646338, 0.009107694, 0.004380616, 0.004146617, 0.007300158, 0.& +&005044534, 0.006867872, 0.008128908, 0.006479476, 0.00790174, 0.006604274, 0.008235756, 0.008593291, 0.009414762, 0.0077& +&00165, 0.007786063, 0.009117754, 0.008107544, 0.007723572, 0.009374005, 0.005916093, 0.003352244, 0.005780102, 0.0156794& +&16, 0.008684557, 0.011603959, 0.013577044, 0.0136862, 0.010253689, 0.011026163, 0.006975558, 0.015327834, 0.014971648, 0& +&.016011132, 0.015554552, 0.009736287, 0.01076146, 0.013075125, 0.013105853, 0.014490715, 0.013832275, 0.011618414, 0.011& +&622749, 0.012064492, 0.01467224, 0.014514126, 0.01197702, 0.012765951, 0.013834891, 0.013658184, 0.01564653, 0.014918214& +&, 0.010740615, 0.012434555, 0.015530006, 0.01459971, 0.012239772, 0.009832677, 0.009991372, 0.013198246, 0.013905641, 0.& +&015590304 /) diff --git a/DB/xtb/cyclohexane.fh b/DB/xtb/cyclohexane.fh new file mode 100644 index 0000000..5a20784 --- /dev/null +++ b/DB/xtb/cyclohexane.fh @@ -0,0 +1,595 @@ +!>COSMO file for cyclohexane from xtb +real(wp), parameter :: area_cyclohexane_xtb = 270.5221053633528, volume_cyclohexane_xtb = 0, energy_cyclohexane_xtb = -1& +&8.9907570291 +integer, parameter, dimension(18) :: aid_cyclohexane_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 /) +real(wp), parameter, dimension(18,3) :: axyz_cyclohexane_xtb = reshape(btoa*(/ [-2.38749474934694, -1.37842073622428, 0.& +&44146001630259], [-2.38749474934694, 1.37842073622428, -0.44146001630259], [0.0, -2.75684147244856, -0.44146001630259], & +&[0.0, 2.75684147244856, 0.44146001630259], [2.38749474934695, -1.37842073622428, 0.44146001630259], [2.38749474934695, 1& +&.37842073622428, -0.44146001630259], [-4.08057761465357, -2.35592258426939, -0.25096993541555], [-2.46987200724832, -1.4& +&2598126824876, 2.51859955470659], [-2.46987200724832, 1.42598126824876, -2.51859955470659], [-4.08057761465357, 2.355922& +&58426939, 0.25096993541555], [0.0, -2.85196253649748, -2.51859955470659], [0.0, -4.71184516853881, 0.25096993541555], [0& +&.0, 2.85196253649748, 2.51859955470659], [0.0, 4.71184516853881, -0.25096993541555], [2.46987200724832, -1.4259812682487& +&6, 2.51859955470659], [4.08057761465357, -2.35592258426938, -0.25096993541555], [4.08057761465357, 2.35592258426938, 0.2& +&5096993541555], [2.46987200724832, 1.42598126824876, -2.51859955470659] /), shape(axyz_cyclohexane_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(18) :: aelement_cyclohexane_xtb = (/ 'c', 'c', 'c', 'c', 'c', 'c', 'h', 'h', 'h',& +& 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(816) :: sid_cyclohexane_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & +&1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, & +&2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & +&2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, & +&3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, & +&4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, & +&4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, & +&5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, & +&6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, & +&7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, & +&8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, & +&9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 10, 10, 10, 10, 10& +&, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10& +&, 10, 10, 10, 10, 10, 10, 10, 10, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11& +&, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12& +&, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 13, 13, 13, 13& +&, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13& +&, 13, 13, 13, 13, 13, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14& +&, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15& +&, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 16, 16, 16, 16, 16, 16, 16& +&, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16& +&, 16, 16, 16, 16, 16, 16, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17& +&, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18& +&, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18 /) +real(wp), parameter, dimension(816,3) :: sxyz_cyclohexane_xtb = reshape(btoa*(/ [-6.618741799, -1.378420736, 0.441460016& +&], [-2.387494749, -5.609667786, 0.441460016], [-2.387494749, -1.378420736, 4.672707066], [-2.387494749, -1.378420736, -3& +&.789787033], [-4.830406372, 1.064490887, 2.884371639], [0.055416874, -3.821332359, 2.884371639], [-4.830406372, -3.82133& +&2359, 2.884371639], [-4.830406372, -3.821332359, -2.001451607], [-1.604224763, -0.59515075, 4.525138242], [-3.170764735,& +& -0.59515075, 4.525138242], [-1.604224763, -2.161690722, 4.525138242], [-3.170764735, -2.161690722, 4.525138242], [-1.60& +&4224763, -0.59515075, -3.642218209], [-3.170764735, -0.59515075, -3.642218209], [-3.170764735, -2.161690722, -3.64221820& +&9], [-3.170764735, -5.462098962, 1.224730002], [-3.170764735, -5.462098962, -0.34180997], [-6.471172975, -0.59515075, 1.& +&224730002], [-6.471172975, -2.161690722, 1.224730002], [-6.471172975, -0.59515075, -0.34180997], [-6.471172975, -2.16169& +&0722, -0.34180997], [-5.308836773, -4.29976276, 1.35522867], [-5.308836773, -4.29976276, -0.472308638], [0.533847274, -0& +&.464652082, 3.36280204], [-5.308836773, -0.464652082, 3.36280204], [-5.308836773, -2.29218939, 3.36280204], [-5.30883677& +&3, -0.464652082, -2.479882008], [-5.308836773, -2.29218939, -2.479882008], [-3.301263403, 1.542921288, 3.36280204], [-1.& +&473726095, -4.29976276, 3.36280204], [-3.301263403, -4.29976276, 3.36280204], [-3.301263403, -4.29976276, -2.479882008],& +& [-0.713234834, 0.295839179, 3.948190554], [-4.061754665, 0.295839179, 3.948190554], [-0.713234834, -3.052680652, 3.9481& +&90554], [-4.061754665, -3.052680652, 3.948190554], [-4.061754665, -3.052680652, -3.065270522], [-4.061754665, -4.8851512& +&74, 2.115719932], [-4.061754665, -4.885151274, -1.232799899], [-5.894225287, 0.295839179, 2.115719932], [-5.894225287, -& +&3.052680652, 2.115719932], [-5.894225287, 0.295839179, -1.232799899], [-5.894225287, -3.052680652, -1.232799899], [-4.41& +&1592291, -5.094128036, 0.441460016], [-6.103202049, 0.645676805, 0.441460016], [-6.103202049, -3.402518278, 0.441460016]& +&, [-0.363397208, -1.378420736, 4.157167316], [-4.411592291, -1.378420736, 4.157167316], [-4.411592291, -1.378420736, -3.& +&274247283], [-6.103202049, -1.378420736, 2.465557558], [-6.103202049, -1.378420736, -1.582637525], [-2.387494749, 0.6456& +&76805, 4.157167316], [-2.387494749, -3.402518278, 4.157167316], [-2.387494749, -3.402518278, -3.274247283], [-2.38749474& +&9, -5.094128036, 2.465557558], [-2.387494749, -5.094128036, -1.582637525], [-6.618741799, 1.378420736, -0.441460016], [-& +&2.387494749, 5.609667786, -0.441460016], [-2.387494749, 1.378420736, 3.789787033], [-2.387494749, 1.378420736, -4.672707& +&066], [-4.830406372, 3.821332359, 2.001451607], [0.055416874, 3.821332359, -2.884371639], [-4.830406372, 3.821332359, -2& +&.884371639], [-4.830406372, -1.064490887, -2.884371639], [-3.170764735, 2.161690722, 3.642218209], [-1.604224763, 0.5951& +&5075, 3.642218209], [-3.170764735, 0.59515075, 3.642218209], [-1.604224763, 2.161690722, -4.525138242], [-3.170764735, 2& +&.161690722, -4.525138242], [-1.604224763, 0.59515075, -4.525138242], [-3.170764735, 0.59515075, -4.525138242], [-3.17076& +&4735, 5.462098962, 0.34180997], [-3.170764735, 5.462098962, -1.224730002], [-6.471172975, 2.161690722, 0.34180997], [-6.& +&471172975, 0.59515075, 0.34180997], [-6.471172975, 2.161690722, -1.224730002], [-6.471172975, 0.59515075, -1.224730002],& +& [-5.308836773, 4.29976276, 0.472308638], [-5.308836773, 4.29976276, -1.35522867], [-5.308836773, 2.29218939, 2.47988200& +&8], [-5.308836773, 0.464652082, 2.479882008], [-5.308836773, 2.29218939, -3.36280204], [0.533847274, 0.464652082, -3.362& +&80204], [-5.308836773, 0.464652082, -3.36280204], [-3.301263403, 4.29976276, 2.479882008], [-1.473726095, 4.29976276, -3& +&.36280204], [-3.301263403, 4.29976276, -3.36280204], [-3.301263403, -1.542921288, -3.36280204], [-4.061754665, 3.0526806& +&52, 3.065270522], [-0.713234834, 3.052680652, -3.948190554], [-4.061754665, 3.052680652, -3.948190554], [-0.713234834, -& +&0.295839179, -3.948190554], [-4.061754665, -0.295839179, -3.948190554], [-4.061754665, 4.885151274, 1.232799899], [-4.06& +&1754665, 4.885151274, -2.115719932], [-5.894225287, 3.052680652, 1.232799899], [-5.894225287, -0.295839179, 1.232799899]& +&, [-5.894225287, 3.052680652, -2.115719932], [-5.894225287, -0.295839179, -2.115719932], [-4.411592291, 5.094128036, -0.& +&441460016], [-6.103202049, 3.402518278, -0.441460016], [-6.103202049, -0.645676805, -0.441460016], [-4.411592291, 1.3784& +&20736, 3.274247283], [-0.363397208, 1.378420736, -4.157167316], [-4.411592291, 1.378420736, -4.157167316], [-6.103202049& +&, 1.378420736, 1.582637525], [-6.103202049, 1.378420736, -2.465557558], [-2.387494749, 3.402518278, 3.274247283], [-2.38& +&7494749, 3.402518278, -4.157167316], [-2.387494749, -0.645676805, -4.157167316], [-2.387494749, 5.094128036, 1.582637525& +&], [-2.387494749, 5.094128036, -2.465557558], [0.0, -6.988088522, -0.441460016], [0.0, -2.756841472, 3.789787033], [0.0,& +& -2.756841472, -4.672707066], [2.442911623, -5.199753095, 2.001451607], [-2.442911623, -5.199753095, 2.001451607], [2.44& +&2911623, -5.199753095, -2.884371639], [-2.442911623, -5.199753095, -2.884371639], [0.783269986, -3.540111458, 3.64221820& +&9], [-0.783269986, -3.540111458, 3.642218209], [0.783269986, -1.973571487, -4.525138242], [-0.783269986, -1.973571487, -& +&4.525138242], [0.783269986, -3.540111458, -4.525138242], [-0.783269986, -3.540111458, -4.525138242], [0.783269986, -6.84& +&0519698, 0.34180997], [-0.783269986, -6.840519698, 0.34180997], [0.783269986, -6.840519698, -1.224730002], [-0.783269986& +&, -6.840519698, -1.224730002], [2.921342024, -5.678183496, 0.472308638], [-2.921342024, -5.678183496, 0.472308638], [2.9& +&21342024, -5.678183496, -1.35522867], [-2.921342024, -5.678183496, -1.35522867], [2.921342024, -1.843072819, -3.36280204& +&], [-2.921342024, -1.843072819, -3.36280204], [2.921342024, -3.670610126, -3.36280204], [-2.921342024, -3.670610126, -3.& +&36280204], [0.913768654, -5.678183496, 2.479882008], [-0.913768654, -5.678183496, 2.479882008], [0.913768654, -5.6781834& +&96, -3.36280204], [-0.913768654, -5.678183496, -3.36280204], [1.674259915, -4.431101388, 3.065270522], [-1.674259915, -4& +&.431101388, 3.065270522], [1.674259915, -1.082581557, -3.948190554], [-1.674259915, -1.082581557, -3.948190554], [1.6742& +&59915, -4.431101388, -3.948190554], [-1.674259915, -4.431101388, -3.948190554], [1.674259915, -6.26357201, 1.232799899],& +& [-1.674259915, -6.26357201, 1.232799899], [1.674259915, -6.26357201, -2.115719932], [-1.674259915, -6.26357201, -2.1157& +&19932], [3.506730538, -4.431101388, -2.115719932], [-3.506730538, -4.431101388, -2.115719932], [2.024097542, -6.47254877& +&2, -0.441460016], [-2.024097542, -6.472548772, -0.441460016], [3.715707299, -4.780939014, -0.441460016], [-3.715707299, & +&-4.780939014, -0.441460016], [2.024097542, -2.756841472, -4.157167316], [-2.024097542, -2.756841472, -4.157167316], [3.7& +&15707299, -2.756841472, -2.465557558], [-3.715707299, -2.756841472, -2.465557558], [0.0, -4.780939014, 3.274247283], [0.& +&0, -0.732743931, -4.157167316], [0.0, -4.780939014, -4.157167316], [0.0, -6.472548772, 1.582637525], [0.0, -6.472548772,& +& -2.465557558], [0.0, 6.988088522, 0.441460016], [0.0, 2.756841472, 4.672707066], [0.0, 2.756841472, -3.789787033], [2.4& +&42911623, 5.199753095, 2.884371639], [-2.442911623, 5.199753095, 2.884371639], [2.442911623, 5.199753095, -2.001451607],& +& [-2.442911623, 5.199753095, -2.001451607], [0.783269986, 3.540111458, 4.525138242], [-0.783269986, 3.540111458, 4.52513& +&8242], [0.783269986, 1.973571487, 4.525138242], [-0.783269986, 1.973571487, 4.525138242], [0.783269986, 3.540111458, -3.& +&642218209], [-0.783269986, 3.540111458, -3.642218209], [0.783269986, 6.840519698, 1.224730002], [-0.783269986, 6.8405196& +&98, 1.224730002], [0.783269986, 6.840519698, -0.34180997], [-0.783269986, 6.840519698, -0.34180997], [2.921342024, 5.678& +&183496, 1.35522867], [-2.921342024, 5.678183496, 1.35522867], [2.921342024, 5.678183496, -0.472308638], [-2.921342024, 5& +&.678183496, -0.472308638], [2.921342024, 3.670610126, 3.36280204], [-2.921342024, 3.670610126, 3.36280204], [2.921342024& +&, 1.843072819, 3.36280204], [-2.921342024, 1.843072819, 3.36280204], [0.913768654, 5.678183496, 3.36280204], [-0.9137686& +&54, 5.678183496, 3.36280204], [0.913768654, 5.678183496, -2.479882008], [-0.913768654, 5.678183496, -2.479882008], [1.67& +&4259915, 4.431101388, 3.948190554], [-1.674259915, 4.431101388, 3.948190554], [1.674259915, 1.082581557, 3.948190554], [& +&-1.674259915, 1.082581557, 3.948190554], [1.674259915, 4.431101388, -3.065270522], [-1.674259915, 4.431101388, -3.065270& +&522], [1.674259915, 6.26357201, 2.115719932], [-1.674259915, 6.26357201, 2.115719932], [1.674259915, 6.26357201, -1.2327& +&99899], [-1.674259915, 6.26357201, -1.232799899], [3.506730538, 4.431101388, 2.115719932], [-3.506730538, 4.431101388, 2& +&.115719932], [2.024097542, 6.472548772, 0.441460016], [-2.024097542, 6.472548772, 0.441460016], [3.715707299, 4.78093901& +&4, 0.441460016], [-3.715707299, 4.780939014, 0.441460016], [2.024097542, 2.756841472, 4.157167316], [-2.024097542, 2.756& +&841472, 4.157167316], [3.715707299, 2.756841472, 2.465557558], [-3.715707299, 2.756841472, 2.465557558], [0.0, 4.7809390& +&14, 4.157167316], [0.0, 0.732743931, 4.157167316], [0.0, 4.780939014, -3.274247283], [0.0, 6.472548772, 2.465557558], [0& +&.0, 6.472548772, -1.582637525], [6.618741799, -1.378420736, 0.441460016], [2.387494749, -5.609667786, 0.441460016], [2.3& +&87494749, -1.378420736, 4.672707066], [2.387494749, -1.378420736, -3.789787033], [4.830406372, 1.064490887, 2.884371639]& +&, [4.830406372, -3.821332359, 2.884371639], [-0.055416874, -3.821332359, 2.884371639], [4.830406372, -3.821332359, -2.00& +&1451607], [3.170764735, -0.59515075, 4.525138242], [1.604224763, -0.59515075, 4.525138242], [3.170764735, -2.161690722, & +&4.525138242], [1.604224763, -2.161690722, 4.525138242], [3.170764735, -0.59515075, -3.642218209], [1.604224763, -0.59515& +&075, -3.642218209], [3.170764735, -2.161690722, -3.642218209], [3.170764735, -5.462098962, 1.224730002], [3.170764735, -& +&5.462098962, -0.34180997], [6.471172975, -0.59515075, 1.224730002], [6.471172975, -2.161690722, 1.224730002], [6.4711729& +&75, -0.59515075, -0.34180997], [6.471172975, -2.161690722, -0.34180997], [5.308836773, -4.29976276, 1.35522867], [5.3088& +&36773, -4.29976276, -0.472308638], [5.308836773, -0.464652082, 3.36280204], [-0.533847274, -0.464652082, 3.36280204], [5& +&.308836773, -2.29218939, 3.36280204], [5.308836773, -0.464652082, -2.479882008], [5.308836773, -2.29218939, -2.479882008& +&], [3.301263403, 1.542921288, 3.36280204], [3.301263403, -4.29976276, 3.36280204], [1.473726095, -4.29976276, 3.36280204& +&], [3.301263403, -4.29976276, -2.479882008], [4.061754665, 0.295839179, 3.948190554], [0.713234834, 0.295839179, 3.94819& +&0554], [4.061754665, -3.052680652, 3.948190554], [0.713234834, -3.052680652, 3.948190554], [4.061754665, -3.052680652, -& +&3.065270522], [4.061754665, -4.885151274, 2.115719932], [4.061754665, -4.885151274, -1.232799899], [5.894225287, 0.29583& +&9179, 2.115719932], [5.894225287, -3.052680652, 2.115719932], [5.894225287, 0.295839179, -1.232799899], [5.894225287, -3& +&.052680652, -1.232799899], [4.411592291, -5.094128036, 0.441460016], [6.103202049, 0.645676805, 0.441460016], [6.1032020& +&49, -3.402518278, 0.441460016], [4.411592291, -1.378420736, 4.157167316], [0.363397208, -1.378420736, 4.157167316], [4.4& +&11592291, -1.378420736, -3.274247283], [6.103202049, -1.378420736, 2.465557558], 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0.002594261, 0.001762527, 0.001762527, -0.003638575, -0.003638575, 0.0029& +&108, 0.0029108, 0.001813393, 0.001813393, 0.001205323, 0.001205323, -0.00049488, -0.00049488, 0.001106668, 0.001106668, & +&-0.000666024, -0.000666024, 0.002937255, 0.002937255, -0.002701899, -0.002701899, 0.002726637, 0.002726637, 1.4018e-05, & +&1.4018e-05, 0.001716708, 0.001716708, -0.008425843, -0.008425843, -0.000574578, -0.000574578, 0.001753851, 0.001753851, & +&-0.001926227, -0.001926227, 0.003289016, 0.000162502, 0.002490669, -0.007259738, 0.003320546, -0.003341891, 0.000635838,& +& 0.000635838, 0.001143159, 0.001143159, -0.001413044, -0.001413044, 0.003110231, 0.003110231, 0.003203404, 0.003203404, & +&0.001371097, 0.001371097, 0.001575143, 0.001575143, -0.001851493, -0.001851493, 0.001722258, 0.001722258, 0.002031095, 0& +&.002031095, 0.000155535, 0.000155535, 0.002343712, 0.002343712, 0.002580757, 0.002580757, -0.001274343, -0.001274343, -0& +&.000626704, -0.000626704, 0.002650322, 0.002650322, -0.000286567, -0.000286567, 0.000871074, 0.002697696, 0.002917013, 0& +&.002600802, 0.000152112, -0.004835187, 0.002672336, -0.00188487, 0.002570827, 0.001614956, 0.003116327, 0.002170539, -0.& +&001095813, -0.000411174, 0.000924234, 0.001239315, 0.002180042, -0.002782853, 0.003001027, -0.001773773, -0.000422795, -& +&0.001953103, 0.002343376, 0.000882746, 0.001884478, -0.000519903, 0.003213826, 0.000889967, -0.003390616, 0.001339833, -& +&0.002456661, 9.3939e-05, -0.00932895, 0.002193999, 0.003091886, 0.000397187, 0.001921767, -0.00625859, 0.00098001, 0.002& +&53497, -0.004449217, 0.000387732, 0.002565495, -9.7811e-05, -0.003356508, 0.002212682, -0.002231069, 0.00248696, -0.0026& +&62934, -0.000793651, -0.004359289, 0.00100827, 0.001202512, -0.001711449, 0.001737198, 0.002892426, 0.001894201, 0.00299& +&4101, 0.002976659, 0.003088768, 5.7619e-05, 0.001822624, 0.000641604, 0.002111125, 0.000445123, 0.000958815, -0.00252288& +&2, 0.000979415, -0.002231731, 0.001219214, 0.001858004, 0.00214036, -3.3228e-05, 0.002859879, 0.000458232, 0.003045134, & +&0.002491753, 8.8817e-05, 0.003305625, 0.000378321, 0.001926908, 0.002231291, -0.00112326, -0.000778528, -0.000110601, 0.& +&002565495, -9.7811e-05, -0.003356508, 0.00248696, -0.002231069, 0.002212682, -0.000793651, -0.004359289, -0.002662934, 0& +&.001202512, -0.001711449, 0.00100827, 0.002994101, 0.001894201, 0.002892426, 0.001737198, 0.003088768, 0.002976659, 0.00& +&2111125, 0.000641604, 0.001822624, 5.7619e-05, 0.000958815, -0.002522882, 0.000445123, 0.001219214, -0.002231731, 0.0009& +&79415, 0.00214036, 0.001858004, 0.003045134, 0.000458232, 0.002859879, -3.3228e-05, 0.002491753, 0.003305625, 8.8817e-05& +&, 0.000378321, 0.002231291, 0.001926908, -0.00112326, -0.000110601, -0.000778528, 0.002600802, 0.002672336, -0.00188487,& +& 0.000152112, -0.004835187, 0.003116327, 0.002170539, 0.002570827, 0.001614956, -0.001095813, 0.000924234, -0.000411174,& +& 0.001239315, 0.003001027, -0.001773773, 0.002180042, -0.002782853, 0.002343376, 0.000882746, -0.000422795, -0.001953103& +&, 0.003213826, 0.000889967, 0.001884478, -0.000519903, 0.001339833, -0.002456661, -0.003390616, 0.002193999, 9.3939e-05,& +& -0.00932895, 0.003091886, 0.000397187, 0.001921767, -0.00625859, 0.00253497, 0.00098001, 0.000387732, -0.004449217 /) diff --git a/DB/xtb/cyclohexanone.fh b/DB/xtb/cyclohexanone.fh new file mode 100644 index 0000000..011e108 --- /dev/null +++ b/DB/xtb/cyclohexanone.fh @@ -0,0 +1,570 @@ +!>COSMO file for cyclohexanone from xtb +real(wp), parameter :: area_cyclohexanone_xtb = 277.5783647877258, volume_cyclohexanone_xtb = 0, energy_cyclohexanone_xt& +&b = -22.0295225515 +integer, parameter, dimension(17) :: aid_cyclohexanone_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 /) +real(wp), parameter, dimension(17,3) :: axyz_cyclohexanone_xtb = reshape(btoa*(/ [5.10161975978205, -0.71769585979432, 0& +&.0], [-2.62453858154182, 0.12582176453035, 0.0], [-1.17568591387899, -0.64649813421635, -2.37542039045065], [-1.17568591& +&387899, -0.64649813421635, 2.37542039045065], [1.48539591693935, 0.53201072667073, -2.4176172058412], [1.48539591693935,& +& 0.53201072667073, 2.4176172058412], [2.91146452620241, 0.03004999996984, 0.0], [-2.91075238074436, 2.18370553707924, 0.& +&0], [-4.50221411120393, -0.74987445138728, 0.0], [-2.19657051997908, -0.07305591130807, -4.08297857744674], [-1.00242344& +&857712, -2.71408542338308, -2.43566371288851], [-1.00242344857712, -2.71408542338308, 2.43566371288851], [-2.19657051997& +&908, -0.07305591130807, 4.08297857744674], [1.29485999457881, 2.59716998257769, -2.58339419556332], [2.60807790171463, -& +&0.13440556692209, -4.02118481269712], [2.60807790171463, -0.13440556692209, 4.02118481269712], [1.29485999457881, 2.5971& +&6998257769, 2.58339419556332] /), shape(axyz_cyclohexanone_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(17) :: aelement_cyclohexanone_xtb = (/ 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'h', 'h& +&', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(784) :: sid_cyclohexanone_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& +&, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& +&, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& +&, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3& +&, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3& +&, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4& +&, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5& +&, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6& +&, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6& +&, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7& +&, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8& +&, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9& +&, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 1& +&0, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 1& +&1, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 1& +&2, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 1& +&2, 12, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 1& +&3, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 1& +&4, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 1& +&5, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 1& +&5, 15, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 1& +&6, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 1& +&7, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17 /) +real(wp), parameter, dimension(784,3) :: sxyz_cyclohexanone_xtb = reshape(btoa*(/ [8.562801404, -0.71769586, 0.0], [5.10& +&161976, 2.743485784, 0.0], [5.10161976, -4.178877504, 0.0], [5.10161976, -0.71769586, 3.461181644], [5.10161976, -0.7176& +&9586, -3.461181644], [7.099933914, 1.280618294, 1.998314154], [7.099933914, -2.716010014, 1.998314154], [7.099933914, 1.& +&280618294, -1.998314154], [7.099933914, -2.716010014, -1.998314154], [5.742338599, -0.076977021, 3.340469595], [5.742338& +&599, -1.358414699, 3.340469595], [5.742338599, -0.076977021, -3.340469595], [5.742338599, -1.358414699, -3.340469595], [& +&5.742338599, 2.622773735, 0.640718839], [5.742338599, -4.058165454, 0.640718839], [4.460900921, -4.058165454, 0.64071883& +&9], [5.742338599, 2.622773735, -0.640718839], [5.742338599, -4.058165454, -0.640718839], [4.460900921, -4.058165454, -0.& +&640718839], [8.442089354, -0.076977021, 0.640718839], [8.442089354, -1.358414699, 0.640718839], [8.442089354, -0.0769770& +&21, -0.640718839], [8.442089354, -1.358414699, -0.640718839], [7.491292419, 1.6719768, 0.747467414], [7.491292419, -3.10& +&7368519, 0.747467414], [7.491292419, 1.6719768, -0.747467414], [7.491292419, -3.107368519, -0.747467414], [7.491292419, & +&0.029771555, 2.389672659], [7.491292419, -1.465163274, 2.389672659], [7.491292419, 0.029771555, -2.389672659], [7.491292& +&419, -1.465163274, -2.389672659], [5.849087174, 1.6719768, 2.389672659], [5.849087174, -3.107368519, 2.389672659], [4.35& +&4152345, -3.107368519, 2.389672659], [5.849087174, 1.6719768, -2.389672659], [5.849087174, -3.107368519, -2.389672659], & +&[4.354152345, -3.107368519, -2.389672659], [6.471172901, 0.651857281, 2.868523446], [6.471172901, -2.087249001, 2.868523& +&446], [6.471172901, 0.651857281, -2.868523446], [6.471172901, -2.087249001, -2.868523446], [6.471172901, 2.150827587, 1.& +&369553141], [6.471172901, -3.586219306, 1.369553141], [3.732066619, -3.586219306, 1.369553141], [6.471172901, 2.15082758& +&7, -1.369553141], [6.471172901, -3.586219306, -1.369553141], [3.732066619, -3.586219306, -1.369553141], [7.970143206, 0.& +&651857281, 1.369553141], [7.970143206, -2.087249001, 1.369553141], [7.970143206, 0.651857281, -1.369553141], [7.97014320& +&6, -2.087249001, -1.369553141], [6.757341861, 2.321771642, 0.0], [6.757341861, -3.757163362, 0.0], [3.445897658, -3.7571& +&63362, 0.0], [8.141087262, 0.938026242, 0.0], [8.141087262, -2.373417961, 0.0], [6.757341861, -0.71769586, 3.039467502],& +& [6.757341861, -0.71769586, -3.039467502], [8.141087262, -0.71769586, 1.655722102], [8.141087262, -0.71769586, -1.655722& +&102], [5.10161976, -2.373417961, 3.039467502], [5.10161976, -2.373417961, -3.039467502], [5.10161976, 2.321771642, 1.655& +&722102], [5.10161976, -3.757163362, 1.655722102], [5.10161976, 2.321771642, -1.655722102], [5.10161976, -3.757163362, -1& +&.655722102], [-6.855785631, 0.125821765, 0.0], [-2.624538582, 4.357068814, 0.0], [-2.624538582, -4.105425285, 0.0], [-5.& +&067450205, 2.568733388, 2.442911623], [-5.067450205, -2.317089858, 2.442911623], [-5.067450205, 2.568733388, -2.44291162& +&3], 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0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.1783& +&45189, 0.178345189, 0.178345189, 0.070423299, 0.180161591, 0.180161591, 0.180161591, 0.180161591, 0.151059761, 0.1510597& +&61, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957,& +& 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.& +&176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178& +&345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189 /) +real(wp), parameter, dimension(784) :: su_cyclohexanone_xtb = (/ -0.009671028, -0.000162627, -0.009347346, -0.00822395, & +&-0.00822395, -0.009600126, -0.009601368, -0.009600126, -0.009601368, -0.01002815, -0.009598607, -0.01002815, -0.00959860& +&7, -0.007348043, -0.009320768, -0.009827986, -0.007348043, -0.009320768, -0.009827986, -0.009637919, -0.009678022, -0.00& +&9637919, -0.009678022, -0.009373532, -0.009663508, -0.009373532, -0.009663508, -0.00930827, -0.009562039, -0.00930827, -& +&0.009562039, -0.010476628, -0.00945541, -0.010327105, -0.010476628, -0.00945541, -0.010327105, -0.009874823, -0.00930536& +&6, -0.009874823, -0.009305366, -0.01019306, -0.009483797, -0.008558946, -0.01019306, -0.009483797, -0.008558946, -0.0093& +&59759, -0.009805403, -0.009359759, -0.009805403, -0.009801995, -0.009526847, -0.005872351, -0.009441008, -0.009568863, -& +&0.009344638, -0.009344638, -0.009658879, -0.009658879, -0.009823717, -0.009823717, -0.000600579, -0.009680152, -0.000600& +&579, -0.009680152, 0.000710471, -2.0423e-05, 0.000127349, 0.000863748, 0.000507729, 0.000863748, 0.000507729, 0.00064180& +&7, 2.9674e-05, 2.53e-06, 0.000372778, 0.000641807, 2.9674e-05, 2.53e-06, 0.000372778, 0.001001465, 0.0003549, 0.00100146& +&5, 0.0003549, 0.001059122, 0.000277942, 0.001059122, 0.000277942, 0.000696178, 0.000752786, 0.000696178, 0.000752786, 0.& +&000294648, 0.000878082, 0.000294648, 0.000878082, 0.000509939, 1.416e-06, 0.000509939, 1.416e-06, 0.001072774, 0.0007420& +&59, 0.000507011, 0.001072774, 0.000742059, 0.000507011, 0.000958896, 0.000318771, 0.000958896, 0.000318771, 0.001616989,& +& 0.000553574, 8.335e-06, 0.000670028, 0.001193484, -0.00014141, 0.000214772, 0.000214772, 0.000845207, 0.000845207, 3.39& +&e-07, 3.39e-07, 0.000663085, 0.000663085, 0.000216364, 0.000824056, -0.000134616, 0.001009719, -4.142e-06, 0.000522724, & +&0.000772371, 0.001001186, 0.001019392, 0.000507494, 0.000997303, 0.000972345, 0.000203652, -4.329e-05, 0.000113201, 0.00& +&0984003, -6.8037e-05, 0.000317892, 0.000803058, 0.000768788, 0.00018603, 0.000558559, 0.000789072, 0.000818269, 0.000618& +&831, 0.000285013, 0.000983813, 8.477e-06, 0.000501246, 0.000853882, 0.0006537, 0.001050462, 0.000166432, 7.1384e-05, 0.0& +&00629558, 0.001056663, 0.000453254, 0.000472384, 0.001108951, 0.000433098, 0.000839932, 0.000649153, 0.000896122, 0.0003& +&18519, 0.000278605, 0.000536262, 2.0001e-05, 0.000446368, 0.000526001, 0.000427527, 0.000956332, 0.00076014, 0.000987222& +&, 0.000323996, 0.001138004, 0.000587732, 0.000216364, 0.000824056, -0.000134616, 0.001009719, 0.000522724, 0.000772371, & +&0.001001186, -4.142e-06, 0.001019392, 0.000507494, 0.000997303, 0.000972345, 0.000984003, -6.8037e-05, 0.000317892, 0.00& +&0203652, -4.329e-05, 0.000113201, 0.000803058, 0.000768788, 0.000789072, 0.000818269, 0.000618831, 0.00018603, 0.0005585& +&59, 0.000285013, 0.000983813, 0.000501246, 0.000853882, 0.0006537, 0.001050462, 8.477e-06, 0.000166432, 7.1384e-05, 0.00& +&0629558, 0.001056663, 0.001108951, 0.000433098, 0.000839932, 0.000453254, 0.000472384, 0.000649153, 0.000896122, 0.00031& +&8519, 0.000278605, 0.000536262, 2.0001e-05, 0.000446368, 0.000526001, 0.000427527, 0.000956332, 0.00076014, 0.000987222,& +& 0.001138004, 0.000587732, 0.000323996, 0.000207688, -0.000757482, 0.001019465, 0.001774061, 0.001485349, 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2.6528e-05& +&, 2.6528e-05, 0.002759247, 0.001121304, 0.0022395, 0.001121304, 0.0022395, 0.002699548, 0.002738054, 0.002699548, 0.0027& +&38054, 0.00012987, 0.00012987, 0.002043206, 0.002689115, 0.002043206, 0.002689115, 0.000116432, 0.000116432, 0.002274978& +&, 0.002476863, 0.002274978, 0.002476863, 0.000821955, 0.000821955, 0.002586666, 0.002655645, 0.002586666, 0.002655645, 0& +&.001262162, 0.001262162, 0.002616323, 0.002691386, 0.000361455, 0.001904252, 0.001008013, 0.001008013, 0.00276424, 0.002& +&76424, 0.002610875, 0.000605412, 4.0169e-05, 0.002560349, 4.0169e-05, 0.002560349, 2.429e-06, 0.001662619, 2.429e-06, 0.& +&001662619, 0.002595988, 0.002566302, 0.002595988, 0.002566302, 0.000170494, 0.002585166, 0.000170494, 0.002585166, 0.001& +&405792, 0.002407284, 0.001405792, 0.002407284, 0.00104917, 0.00104917, 0.001328065, 0.001328065, 0.002388158, 0.00238815& +&8, 0.001710797, 0.002572363, 0.001710797, 0.002572363, 0.00252855, 0.001782446, 0.002572724, 0.000692431, 0.000692431, 0& +&.002543877, 0.002543877, 0.000295578, 0.000295578, 0.00113567, 3.642e-05, 0.002751433, 0.002766272, 0.001935375, 0.00265& +&8874, 0.002743608, 0.002288177, 0.002760647, 0.000156002, 0.001247481, 0.000220358, 0.00236535, 0.001784423, 0.002524525& +&, 0.000153794, 0.00275633, 0.002774799, 0.002275435, 0.002756685, 3.0178e-05, 0.001073393, 0.001910039, 0.00277611, 0.00& +&0376461, 0.002709277, 0.002593807, 6.276e-05, 0.002747664, 0.002106938, 0.001023647, 0.001671205, 8.0021e-05, 0.00111492& +&1, 0.002740248, 0.002749338, 0.00276355, 0.001889338, 0.002163874, 0.002020056, 0.001480984, 0.000964021, 0.001617392, 0& +&.001160387, 1.48e-06, 0.00210216, 0.002072211, 0.002049206, 0.002017545, 0.001854215, 0.001612184, 0.002048758, 0.001648& +&036, 4.4332e-05, 0.001853536, 0.001669839, 0.001958039, 0.001918375, 0.000448416, 0.000639022, 0.000316042, 0.00207055, & +&0.002073498, 0.002082795, 0.002102521, 0.000582142, 0.000790608, 0.000148896, 0.002174599, 0.002096217, 0.001149486, 0.0& +&00404206, 0.000635362, 0.000926375, 0.00209113, 0.002091001, 0.002020056, 0.001617392, 0.001160387, 0.001480984, 0.00096& +&4021, 1.48e-06, 0.002049206, 0.002017545, 0.00210216, 0.002072211, 0.002048758, 0.001648036, 0.001854215, 0.001612184, 4& +&.4332e-05, 0.001958039, 0.001918375, 0.001853536, 0.001669839, 0.000639022, 0.000316042, 0.000448416, 0.002082795, 0.002& +&102521, 0.00207055, 0.002073498, 0.000790608, 0.000148896, 0.000582142, 0.002174599, 0.002096217, 0.001149486, 0.0004042& +&06, 0.000926375, 0.000635362, 0.002091001, 0.00209113, 0.00113567, 3.642e-05, 0.002751433, 0.002766272, 0.001935375, 0.0& +&02658874, 0.002743608, 0.002288177, 0.002760647, 0.000156002, 0.001247481, 0.00236535, 0.001784423, 0.000220358, 0.00252& +&4525, 0.000153794, 0.00275633, 0.002774799, 0.002275435, 0.002756685, 3.0178e-05, 0.001073393, 0.001910039, 0.00277611, & +&0.000376461, 0.002709277, 0.002593807, 6.276e-05, 0.002747664, 0.002106938, 0.001023647, 0.001671205, 8.0021e-05, 0.0011& +&14921, 0.002740248, 0.002749338, 0.00276355, 0.001889338, 0.002163874, 0.004637614, 0.001763101, 0.003286241, 0.00285342& +&5, 0.003978856, 1.5184e-05, 8.257e-05, 0.004583663, 0.004884709, 0.004419385, 0.004711621, 0.004147204, 0.004218523, 0.0& +&03938568, 0.004695826, 5.5e-08, 0.000341619, 0.003496628, 0.004069959, 0.004573792, 0.004402698, 0.000647198, 0.00110255& +&2, 0.002063416, 0.004753897, 0.004628312, 0.004639837, 0.004523753, 0.001380087, 0.000419548, 0.00227202, 0.00472893, 0.& +&004763946, 0.000958987, 0.002893514, 0.000603695, 0.002703922, 0.004855307, 0.004653799, 0.001240247, 0.000170951, 0.002& +&8399, 0.001895798, 0.002936451, 0.003098535, 0.00203662, 0.0029023, 0.00261502, 3.1626e-05, 0.001859778, 0.000280844, 3.& +&8e-06, 0.000426861, 0.002108295, 0.002776558, 0.000667314, 0.000156175, 0.002849182, 0.00286469, 0.002945995, 0.00073648& +&6, 0.003075599, 0.002504868, 0.002994485, 8.7579e-05, 0.003036628, 0.001783465, 1.3142e-05, 0.002745105, 0.00018264, 0.0& +&02403605, 0.003172353, 0.001806439, 0.000150552, 0.002144558, 0.002985105, 0.000726948, 0.002996145, 0.001535841, 0.0030& +&37671, 0.002449712, 0.001240247, 0.000170951, 0.0028399, 0.001895798, 0.002936451, 0.003098535, 0.00203662, 0.0029023, 0& +&.00261502, 0.001859778, 0.000280844, 3.1626e-05, 0.002108295, 0.002776558, 3.8e-06, 0.000426861, 0.000156175, 0.00284918& +&2, 0.000667314, 0.00286469, 0.002945995, 0.000736486, 0.003075599, 0.002504868, 0.002994485, 8.7579e-05, 0.003036628, 0.& +&001783465, 1.3142e-05, 0.002745105, 0.00018264, 0.002403605, 0.003172353, 0.001806439, 0.000150552, 0.002144558, 0.00298& +&5105, 0.000726948, 0.002996145, 0.001535841, 0.003037671, 0.002449712, 0.004637614, 0.002853425, 0.003978856, 0.00176310& +&1, 0.003286241, 1.5184e-05, 8.257e-05, 0.004419385, 0.004711621, 0.004583663, 0.004884709, 0.003938568, 0.004695826, 0.0& +&04147204, 0.004218523, 5.5e-08, 0.000341619, 0.004573792, 0.004402698, 0.003496628, 0.004069959, 0.001102552, 0.00206341& +&6, 0.000647198, 0.004639837, 0.004523753, 0.004753897, 0.004628312, 0.000419548, 0.00227202, 0.001380087, 0.00472893, 0.& +&004763946, 0.000958987, 0.002893514, 0.002703922, 0.000603695, 0.004653799, 0.004855307 /) +real(wp), parameter, dimension(784) :: spot_cyclohexanone_xtb = (/ -0.123688193, -0.055513195, -0.105290419, -0.07583267& +&6, -0.075832676, -0.101837426, -0.117731565, -0.101837426, -0.117731565, -0.085484671, -0.093634247, -0.085484671, -0.09& +&3634247, -0.072676807, -0.111254244, -0.096923886, -0.072676807, -0.111254244, -0.096923886, -0.120848142, -0.1245549, -& +&0.120848142, -0.1245549, -0.105620166, -0.122676184, -0.105620166, -0.122676184, -0.111001632, -0.116439453, -0.11100163& +&2, -0.116439453, -0.079511163, -0.106897639, -0.087406849, -0.079511163, -0.106897639, -0.087406849, -0.094985096, -0.10& +&8214882, -0.094985096, -0.108214882, -0.089063507, -0.115826418, -0.082570819, -0.089063507, -0.115826418, -0.082570819,& +& -0.114195452, -0.122994056, -0.114195452, -0.122994056, -0.093124606, -0.119151828, -0.079465749, -0.115113618, -0.1253& +&06355, -0.105005577, -0.105005577, -0.120038691, -0.120038691, -0.091625114, -0.091625114, -0.058160518, -0.102547856, -& +&0.058160518, -0.102547856, 0.040417231, 0.053191424, 0.023230148, 0.039276813, 0.033771961, 0.039276813, 0.033771961, 0.& +&052925986, 0.050825067, 0.024129085, 0.02589779, 0.052925986, 0.050825067, 0.024129085, 0.02589779, 0.038552921, 0.04131& +&2143, 0.038552921, 0.041312143, 0.040832664, 0.035998559, 0.040832664, 0.035998559, 0.037406203, 0.036549692, 0.03740620& +&3, 0.036549692, 0.048848464, 0.042839727, 0.048848464, 0.042839727, 0.04151732, 0.037652469, 0.04151732, 0.037652469, 0.& +&056965646, 0.044543592, 0.029817146, 0.056965646, 0.044543592, 0.029817146, 0.037643456, 0.038634836, 0.037643456, 0.038& +&634836, 0.055698842, 0.046531786, 0.014943663, 0.030325038, 0.038475421, 0.041857842, 0.042021721, 0.042021721, 0.037731& +&347, 0.037731347, 0.047628421, 0.047628421, 0.048143726, 0.048143726, 0.040617704, 0.053941883, 0.020060859, 0.028641227& +&, -0.011448278, 0.042157954, 0.00481063, 0.02697291, 0.027734402, 0.036012959, 0.021778406, 0.029177066, 0.055155979, 0.& +&013280957, 0.021945031, 0.045671127, 0.015537801, 0.022736418, 0.03847295, 0.03477307, -0.020365878, 0.028827239, 0.0415& +&1795, -0.009208126, 0.026796331, 0.041731048, 0.033873368, 0.013119411, 0.037796408, 0.040080583, 0.014569595, 0.0222711& +&53, 0.029033322, 0.04230046, 0.014258484, 0.028341065, 0.000807754, 0.024123973, 0.04140246, 0.00813072, 0.023917821, 0.& +&040104394, 0.030540981, 0.047573471, 0.00066383, 0.0248474, 0.042091174, 0.032205501, 0.021287977, 0.037933309, 0.036605& +&424, 0.035315594, 0.02095459, 0.01719732, 0.043443344, 0.018980176, 0.040617704, 0.053941883, 0.020060859, 0.028641227, & +&0.042157954, 0.00481063, 0.02697291, -0.011448278, 0.027734402, 0.036012959, 0.021778406, 0.029177066, 0.045671127, 0.01& +&5537801, 0.022736418, 0.055155979, 0.013280957, 0.021945031, 0.03847295, 0.03477307, 0.04151795, -0.009208126, 0.0267963& +&31, -0.020365878, 0.028827239, 0.041731048, 0.033873368, 0.037796408, 0.040080583, 0.014569595, 0.022271153, 0.013119411& +&, 0.029033322, 0.04230046, 0.014258484, 0.028341065, 0.04140246, 0.00813072, 0.023917821, 0.000807754, 0.024123973, 0.04& +&0104394, 0.030540981, 0.047573471, 0.00066383, 0.0248474, 0.042091174, 0.032205501, 0.021287977, 0.037933309, 0.03660542& +&4, 0.035315594, 0.02095459, 0.043443344, 0.018980176, 0.01719732, 0.051485128, -0.009441373, 0.019736183, 0.007419424, 0& +&.040560167, -0.017186245, 0.017831292, 0.024566359, 0.015433002, 0.021228504, 0.041274257, 0.055486506, -0.032703922, 0.& +&040658021, 0.053634378, -0.018806686, -0.05998684, -0.09376491, -0.010659863, 0.055766625, -0.00137819, 0.047760611, -0.& +&065296632, -0.002860539, -0.008944222, 0.062456319, 0.024821406, 0.035449439, 0.001341863, 0.014173699, 0.013768733, 0.0& +&32083224, 0.006400693, 0.024576003, 0.023289357, 0.056226405, 0.023164184, 0.047099382, -0.02239359, -0.018198109, 0.047& +&543886, -0.050302325, 0.019379975, 0.054717343, -0.060922418, -0.039910984, 0.00902239, 0.031928249, -0.032077126, 0.024& +&891595, 0.013798628, 0.049701972, -0.016571015, 0.040238949, 0.001197913, 0.051485128, -0.009441373, 0.019736183, 0.0074& +&19424, 0.040560167, -0.017186245, 0.017831292, 0.024566359, 0.015433002, 0.021228504, 0.040658021, 0.053634378, -0.01880& +&6686, 0.041274257, 0.055486506, -0.032703922, -0.05998684, -0.09376491, -0.00137819, 0.047760611, -0.065296632, -0.01065& +&9863, 0.055766625, -0.002860539, -0.008944222, 0.024821406, 0.035449439, 0.001341863, 0.014173699, 0.062456319, 0.013768& +&733, 0.032083224, 0.006400693, 0.024576003, 0.023164184, 0.047099382, -0.02239359, 0.023289357, 0.056226405, -0.01819810& +&9, 0.047543886, -0.050302325, 0.019379975, 0.054717343, -0.060922418, -0.039910984, 0.00902239, 0.031928249, -0.03207712& +&6, 0.024891595, 0.013798628, 0.040238949, 0.001197913, 0.049701972, -0.016571015, 0.026718371, -0.052140121, -0.04466637& +&9, -0.126915484, -0.044666379, -0.126915484, 0.010528888, 0.045277421, -0.075412294, -0.031237866, 0.010528888, 0.045277& +&421, -0.075412294, -0.031237866, -0.057913337, -0.057913337, -0.083528391, -0.120502553, -0.083528391, -0.120502553, 0.0& +&08327549, -0.060014019, 0.008327549, -0.060014019, -0.023796947, -0.064571422, -0.023796947, -0.064571422, -0.013117028,& +& -0.104935634, -0.007619036, -0.013117028, -0.104935634, -0.007619036, -0.103297716, -0.103297716, -0.022728302, 0.05791& +&6537, -0.13206347, -0.005858548, -0.109394625, -0.051368282, -0.051368282, -0.045245782, -0.045245782, 0.050865449, 0.05& +&6441412, 0.04881714, 0.056441412, 0.04881714, 0.052117678, 0.049956242, 0.052117678, 0.049956242, 0.048836645, 0.0488366& +&45, 0.057157092, 0.048415001, 0.057157092, 0.048415001, 0.0486922, 0.0486922, 0.05286549, 0.050129948, 0.05286549, 0.050& +&129948, 0.049403625, 0.049403625, 0.054180008, 0.04922067, 0.054180008, 0.04922067, 0.048457357, 0.048457357, 0.05460047& +&9, 0.048849642, 0.058364058, 0.048310248, 0.051157211, 0.051157211, 0.051125174, 0.051125174, 0.041871082, 0.036129442, & +&0.04541128, 0.039857229, 0.04541128, 0.039857229, 0.035038714, 0.037162045, 0.035038714, 0.037162045, 0.042664941, 0.041& +&212457, 0.042664941, 0.041212457, 0.045966032, 0.039298806, 0.045966032, 0.039298806, 0.043352268, 0.04147927, 0.0433522& +&68, 0.04147927, 0.038891939, 0.038891939, 0.040800663, 0.040800663, 0.038432874, 0.038432874, 0.043869862, 0.04053239, 0& +&.043869862, 0.04053239, 0.038264744, 0.044166415, 0.040138105, 0.042758867, 0.042758867, 0.042087594, 0.042087594, 0.036& +&938714, 0.036938714, 0.043369611, 0.047425991, 0.037677, 0.042575681, 0.038540003, 0.038001868, 0.039051925, 0.036240913& +&, 0.037645189, 0.046549424, 0.046012799, 0.044654832, 0.043255956, 0.04197248, 0.044641186, 0.03940038, 0.041074537, 0.0& +&39676882, 0.041744532, 0.042194496, 0.034382226, 0.036659853, 0.038921228, 0.04072531, 0.034300717, 0.037924885, 0.04423& +&6579, 0.037703837, 0.042951613, 0.040281923, 0.046400305, 0.044941358, 0.041181773, 0.035992267, 0.039343882, 0.04142248& +&3, 0.040173294, 0.036024375, 0.044055129, 0.017600819, 0.006078256, 0.025840868, 0.01178082, 0.027066094, 0.022344722, 0& +&.014636189, 0.019912589, 0.015479737, 0.020330554, 0.004303538, 0.026524328, 0.006876169, 0.026801251, 0.011815018, 0.01& +&4343614, 0.021373358, 0.017689536, 0.022994746, 0.010787954, 0.017105098, 0.027385736, 0.010604873, 0.022884315, 0.01328& +&1812, 0.023524178, -0.001054836, 0.005416326, 0.030188284, 0.010040386, 0.023670148, 0.000263565, 0.029433786, 0.0189632& +&24, 0.022363875, 0.017539078, 0.019055994, 0.017600819, 0.01178082, 0.027066094, 0.006078256, 0.025840868, 0.022344722, & +&0.015479737, 0.020330554, 0.014636189, 0.019912589, 0.006876169, 0.026801251, 0.004303538, 0.026524328, 0.011815018, 0.0& +&17689536, 0.022994746, 0.014343614, 0.021373358, 0.017105098, 0.027385736, 0.010787954, 0.013281812, 0.023524178, 0.0106& +&04873, 0.022884315, 0.005416326, 0.030188284, -0.001054836, 0.010040386, 0.023670148, 0.000263565, 0.029433786, 0.022363& +&875, 0.018963224, 0.019055994, 0.017539078, 0.043369611, 0.047425991, 0.037677, 0.042575681, 0.038540003, 0.038001868, 0& +&.039051925, 0.036240913, 0.037645189, 0.046549424, 0.046012799, 0.043255956, 0.04197248, 0.044654832, 0.044641186, 0.039& +&40038, 0.041074537, 0.039676882, 0.041744532, 0.042194496, 0.034382226, 0.036659853, 0.038921228, 0.04072531, 0.03430071& +&7, 0.037924885, 0.044236579, 0.037703837, 0.042951613, 0.040281923, 0.046400305, 0.044941358, 0.041181773, 0.035992267, & +&0.039343882, 0.041422483, 0.040173294, 0.036024375, 0.044055129, 0.049529367, 0.040925677, 0.061560716, 0.036794509, 0.0& +&52529409, 0.041291293, 0.045779397, 0.047814159, 0.053110345, 0.045976365, 0.050835185, 0.035947201, 0.058980448, 0.0351& +&90129, 0.055697158, 0.031977528, 0.052100176, 0.051865073, 0.058983927, 0.043217918, 0.048584913, 0.063186527, 0.0390937& +&64, 0.049265379, 0.044997052, 0.057504328, 0.04158232, 0.051952147, 0.061427048, 0.029021742, 0.055288815, 0.041361807, & +&0.055142241, 0.027535532, 0.058507011, 0.059788232, 0.044946429, 0.053066783, 0.047201526, -0.041563889, -0.009986588, 0& +&.015649273, 0.005611343, -0.008479384, 0.0137755, 0.020374472, 0.010382388, 0.016995465, -0.023703672, -0.010741958, 0.0& +&00436706, -0.048661741, -0.059728504, -0.02517416, -0.031948458, -0.052229838, -0.002434014, -0.025498481, -0.000395429,& +& -0.005237414, 0.017489232, 0.001843469, 0.010950006, 0.010585561, 0.025847052, 0.002597953, 0.017908858, 0.013382129, -& +&0.010319882, 0.010007196, -0.008533575, -0.019953075, -0.028294191, -0.022973181, -0.043945271, 0.0051981, 0.02310591, -& +&0.013700606, 0.01990775, 0.010513342, 0.001772712, -0.041563889, -0.009986588, 0.015649273, 0.005611343, -0.008479384, 0& +&.0137755, 0.020374472, 0.010382388, 0.016995465, -0.010741958, 0.000436706, -0.023703672, -0.02517416, -0.031948458, -0.& +&048661741, -0.059728504, -0.002434014, -0.025498481, -0.052229838, -0.000395429, -0.005237414, 0.017489232, 0.001843469,& +& 0.010950006, 0.010585561, 0.025847052, 0.002597953, 0.017908858, 0.013382129, -0.010319882, 0.010007196, -0.008533575, & +&-0.019953075, -0.028294191, -0.022973181, -0.043945271, 0.0051981, 0.02310591, -0.013700606, 0.01990775, 0.010513342, 0.& +&001772712, 0.049529367, 0.036794509, 0.052529409, 0.040925677, 0.061560716, 0.041291293, 0.045779397, 0.045976365, 0.050& +&835185, 0.047814159, 0.053110345, 0.035190129, 0.055697158, 0.035947201, 0.058980448, 0.031977528, 0.052100176, 0.043217& +&918, 0.048584913, 0.051865073, 0.058983927, 0.039093764, 0.049265379, 0.063186527, 0.04158232, 0.051952147, 0.044997052,& +& 0.057504328, 0.029021742, 0.055288815, 0.061427048, 0.041361807, 0.055142241, 0.027535532, 0.058507011, 0.044946429, 0.& +&059788232, 0.047201526, 0.053066783 /) diff --git a/DB/xtb/decalin.fh b/DB/xtb/decalin.fh new file mode 100644 index 0000000..8fdd71a --- /dev/null +++ b/DB/xtb/decalin.fh @@ -0,0 +1,861 @@ +!>COSMO file for decalin from xtb +real(wp), parameter :: area_decalin_xtb = 386.996719778693, volume_decalin_xtb = 0, energy_decalin_xtb = -30.6464570758 +integer, parameter, dimension(28) :: aid_decalin_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18,& +& 19, 20, 21, 22, 23, 24, 25, 26, 27, 28 /) +real(wp), parameter, dimension(28,3) :: axyz_decalin_xtb = reshape(btoa*(/ [1.39684572392662, 0.40031546081737, 0.0], [-& +&1.39684572392662, -0.40031546081737, 0.0], [2.72896882632451, -0.52071029682323, 2.39848977351774], [2.72896882632451, -& +&0.52071029682323, -2.39848977351774], [-2.72896882632451, 0.52071029682323, 2.39848977351774], [-2.72896882632451, 0.520& +&71029682323, -2.39848977351774], [1.39068636950029, 0.39664561626662, 4.79223508717878], [1.39068636950029, 0.3966456162& +&6662, -4.79223508717878], [-1.39068636950029, -0.39664561626662, 4.79223508717878], [-1.39068636950029, -0.3966456162666& +&2, -4.79223508717878], [1.43943561033256, 2.48784560568191, 0.0], [-1.43943561033256, -2.48784560568191, 0.0], [4.706275& +&97671078, 0.11233813846404, 2.38942975366783], [2.76343152910173, -2.60151890404727, 2.38336188494324], [2.7634315291017& +&3, -2.60151890404727, -2.38336188494324], [4.70627597671078, 0.11233813846404, -2.38942975366783], [-4.70627597671078, -& +&0.11233813846404, 2.38942975366783], [-2.76343152910173, 2.60151890404727, 2.38336188494324], [-2.76343152910173, 2.6015& +&1890404727, -2.38336188494324], [-4.70627597671078, -0.11233813846404, -2.38942975366783], [1.50697521593851, 2.47028999& +&776014, 4.88346738083083], [2.3498418585956, -0.33472936218606, 6.47949959483979], [2.3498418585956, -0.33472936218606, & +&-6.47949959483979], [1.50697521593851, 2.47028999776014, -4.88346738083083], [-1.50697521593851, -2.47028999776014, 4.88& +&346738083083], [-2.3498418585956, 0.33472936218606, 6.47949959483979], [-2.3498418585956, 0.33472936218606, -6.479499594& +&83979], [-1.50697521593851, -2.47028999776014, -4.88346738083083] /), shape(axyz_decalin_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(28) :: aelement_decalin_xtb = (/ 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c'& +&, 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(1178) :: sid_decalin_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & +&1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, & +&3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, & +&4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, & +&4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, & +&5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, & +&6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, & +&7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, & +&7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, & +&8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, & +&9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 10, 10, 10, & +&10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, & +&10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 11, 11, 11, 11, 11, 11, 11, & +&11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 12, 12, & +&12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, & +&12, 12, 12, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, & +&13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, & +&14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, & +&15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 16, & +&16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, & +&16, 16, 16, 16, 16, 16, 16, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, & +&17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, & +&18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 19, 19, 19, 19, 19, 19, & +&19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, & +&19, 19, 19, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, & +&20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, & +&21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, & +&22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, & +&22, 22, 22, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, & +&23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, & +&24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 25, 25, 25, 25, 25, & +&25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, & +&25, 25, 25, 25, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, & +&26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, & +&27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, & +&28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, & +&28, 28, 28, 28, 28, 28, 28, 28, 28 /) +real(wp), parameter, dimension(1178,3) :: sxyz_decalin_xtb = reshape(btoa*(/ [5.628092773, 0.400315461, 0.0], [1.3968457& +&24, 4.63156251, 0.0], [1.396845724, -3.830931589, 0.0], [3.839757347, 2.843227084, 2.442911623], [3.839757347, 2.8432270& +&84, -2.442911623], [2.18011571, 4.483993687, 0.783269986], [0.613575738, 4.483993687, 0.783269986], [0.613575738, -3.683& +&362765, 0.783269986], [2.18011571, 4.483993687, -0.783269986], [0.613575738, 4.483993687, -0.783269986], [0.613575738, -& +&3.683362765, -0.783269986], [4.318187748, 3.321657485, 0.913768654], [4.318187748, 3.321657485, -0.913768654], [0.483077& +&07, 3.321657485, 2.921342024], [0.48307707, 3.321657485, -2.921342024], [3.071105639, 3.907045999, 1.674259915], [-0.277& +&414191, 3.907045999, 1.674259915], [3.071105639, 3.907045999, -1.674259915], [-0.277414191, 3.907045999, -1.674259915], & +&[3.420943266, 4.11602276, 0.0], [-0.627251818, 4.11602276, 0.0], [5.112553023, 2.424413003, 0.0], [1.396845724, 4.116022& +&76, 2.024097542], [1.396845724, 4.11602276, -2.024097542], [-5.628092773, -0.400315461, 0.0], [-1.396845724, 3.830931589& +&, 0.0], [-1.396845724, -4.63156251, 0.0], [-3.839757347, -2.843227084, 2.442911623], [-3.839757347, -2.843227084, -2.442& +&911623], [-0.613575738, 3.683362765, 0.783269986], [-0.613575738, -4.483993687, 0.783269986], [-2.18011571, -4.483993687& +&, 0.783269986], [-0.613575738, 3.683362765, -0.783269986], [-0.613575738, -4.483993687, -0.783269986], [-2.18011571, -4.& +&483993687, -0.783269986], [-4.318187748, -3.321657485, 0.913768654], [-4.318187748, -3.321657485, -0.913768654], [-0.483& +&07707, -3.321657485, 2.921342024], [-0.48307707, -3.321657485, -2.921342024], [0.277414191, -3.907045999, 1.674259915], & +&[-3.071105639, -3.907045999, 1.674259915], [0.277414191, -3.907045999, -1.674259915], [-3.071105639, -3.907045999, -1.67& +&4259915], [0.627251818, -4.11602276, 0.0], [-3.420943266, -4.11602276, 0.0], [-5.112553023, -2.424413003, 0.0], [-1.3968& +&45724, -4.11602276, 2.024097542], [-1.396845724, -4.11602276, -2.024097542], [6.960215876, -0.520710297, 2.398489774], [& +&2.728968826, 3.710536753, 2.398489774], [2.728968826, -4.751957346, 2.398489774], [5.171880449, 1.922201326, 4.841401397& +&], [5.171880449, -2.96362192, 4.841401397], [5.171880449, 1.922201326, -0.044421849], [5.171880449, -2.96362192, -0.0444& +&21849], [3.512238812, 3.562967929, 3.181759759], [3.512238812, -4.604388523, 3.181759759], [1.94569884, -4.604388523, 3.& +&181759759], [3.512238812, 3.562967929, 1.615219788], [3.512238812, -4.604388523, 1.615219788], [1.94569884, -4.604388523& +&, 1.615219788], [6.812647052, 0.262559689, 3.181759759], [6.812647052, -1.303980283, 3.181759759], [6.812647052, 0.26255& +&9689, 1.615219788], [6.812647052, -1.303980283, 1.615219788], [5.65031085, 2.400631727, 3.312258427], [5.65031085, -3.44& +&2052321, 3.312258427], [-0.192373198, -3.442052321, 3.312258427], [5.65031085, 2.400631727, 1.48472112], [5.65031085, -3& +&.442052321, 1.48472112], [5.65031085, 0.393058357, 5.319831797], [5.65031085, -1.434478951, 5.319831797], [5.65031085, -& +&1.434478951, -0.52285225], [3.64273748, -3.442052321, 5.319831797], [1.815200172, -3.442052321, 5.319831797], [3.6427374& +&8, -3.442052321, -0.52285225], [4.403228742, -2.194970212, 5.905220311], [4.403228742, 2.986020241, 4.072749689], [4.403& +&228742, -4.027440835, 4.072749689], [1.054708911, -4.027440835, 4.072749689], [4.403228742, 2.986020241, 0.724229858], [& +&4.403228742, -4.027440835, 0.724229858], [1.054708911, -4.027440835, 0.724229858], [6.235699364, 1.153549619, 4.07274968& +&9], [6.235699364, -2.194970212, 4.072749689], [6.235699364, 1.153549619, 0.724229858], [6.235699364, -2.194970212, 0.724& +&229858], [4.753066368, 3.194997003, 2.398489774], [4.753066368, -4.236417596, 2.398489774], [0.704871285, -4.236417596, & +&2.398489774], [6.444676126, 1.503387245, 2.398489774], [6.444676126, -2.544807839, 2.398489774], [4.753066368, -0.520710& +&297, 6.114197073], [6.444676126, -0.520710297, 4.422587315], [6.444676126, -0.520710297, 0.374392232], [2.728968826, -2.& +&544807839, 6.114197073], [2.728968826, -4.236417596, 4.422587315], [2.728968826, -4.236417596, 0.374392232], [6.96021587& +&6, -0.520710297, -2.398489774], [2.728968826, 3.710536753, -2.398489774], [2.728968826, -4.751957346, -2.398489774], [5.& +&171880449, 1.922201326, 0.044421849], [5.171880449, -2.96362192, 0.044421849], [5.171880449, 1.922201326, -4.841401397],& +& [5.171880449, -2.96362192, -4.841401397], [3.512238812, 3.562967929, -1.615219788], [3.512238812, -4.604388523, -1.6152& +&19788], [1.94569884, -4.604388523, -1.615219788], [3.512238812, 3.562967929, -3.181759759], [3.512238812, -4.604388523, & +&-3.181759759], [1.94569884, -4.604388523, -3.181759759], [6.812647052, 0.262559689, -1.615219788], [6.812647052, -1.3039& +&80283, -1.615219788], [6.812647052, 0.262559689, -3.181759759], [6.812647052, -1.303980283, -3.181759759], [5.65031085, & +&2.400631727, -1.48472112], [5.65031085, -3.442052321, -1.48472112], [5.65031085, 2.400631727, -3.312258427], [5.65031085& +&, -3.442052321, -3.312258427], [-0.192373198, -3.442052321, -3.312258427], [5.65031085, -1.434478951, 0.52285225], [5.65& +&031085, 0.393058357, -5.319831797], [5.65031085, -1.434478951, -5.319831797], [3.64273748, -3.442052321, 0.52285225], [3& +&.64273748, -3.442052321, -5.319831797], [1.815200172, -3.442052321, -5.319831797], [4.403228742, -2.194970212, -5.905220& +&311], [4.403228742, 2.986020241, -0.724229858], [4.403228742, -4.027440835, -0.724229858], [1.054708911, -4.027440835, -& +&0.724229858], [4.403228742, 2.986020241, -4.072749689], [4.403228742, -4.027440835, -4.072749689], [1.054708911, -4.0274& +&40835, -4.072749689], [6.235699364, 1.153549619, -0.724229858], [6.235699364, -2.194970212, -0.724229858], [6.235699364,& +& 1.153549619, -4.072749689], [6.235699364, -2.194970212, -4.072749689], [4.753066368, 3.194997003, -2.398489774], [4.753& +&066368, -4.236417596, -2.398489774], [0.704871285, -4.236417596, -2.398489774], [6.444676126, 1.503387245, -2.398489774]& +&, [6.444676126, -2.544807839, -2.398489774], [4.753066368, -0.520710297, -6.114197073], [6.444676126, -0.520710297, -0.3& +&74392232], [6.444676126, -0.520710297, -4.422587315], [2.728968826, -2.544807839, -6.114197073], [2.728968826, -4.236417& +&596, -0.374392232], [2.728968826, -4.236417596, -4.422587315], [-6.960215876, 0.520710297, 2.398489774], [-2.728968826, & +&4.751957346, 2.398489774], [-2.728968826, -3.710536753, 2.398489774], [-5.171880449, 2.96362192, 4.841401397], [-5.17188& +&0449, -1.922201326, 4.841401397], [-5.171880449, 2.96362192, -0.044421849], [-5.171880449, -1.922201326, -0.044421849], & +&[-1.94569884, 4.604388523, 3.181759759], [-3.512238812, 4.604388523, 3.181759759], [-3.512238812, -3.562967929, 3.181759& +&759], [-1.94569884, 4.604388523, 1.615219788], [-3.512238812, 4.604388523, 1.615219788], [-3.512238812, -3.562967929, 1.& +&615219788], [-6.812647052, 1.303980283, 3.181759759], [-6.812647052, -0.262559689, 3.181759759], [-6.812647052, 1.303980& +&283, 1.615219788], [-6.812647052, -0.262559689, 1.615219788], [0.192373198, 3.442052321, 3.312258427], [-5.65031085, 3.4& +&42052321, 3.312258427], [-5.65031085, -2.400631727, 3.312258427], [-5.65031085, 3.442052321, 1.48472112], [-5.65031085, & +&-2.400631727, 1.48472112], [-5.65031085, 1.434478951, 5.319831797], [-5.65031085, -0.393058357, 5.319831797], [-5.650310& +&85, 1.434478951, -0.52285225], [-1.815200172, 3.442052321, 5.319831797], [-3.64273748, 3.442052321, 5.319831797], [-3.64& +&273748, 3.442052321, -0.52285225], [-4.403228742, 2.194970212, 5.905220311], [-1.054708911, 4.027440835, 4.072749689], [& +&-4.403228742, 4.027440835, 4.072749689], [-4.403228742, -2.986020241, 4.072749689], [-1.054708911, 4.027440835, 0.724229& +&858], [-4.403228742, 4.027440835, 0.724229858], [-4.403228742, -2.986020241, 0.724229858], [-6.235699364, 2.194970212, 4& +&.072749689], [-6.235699364, -1.153549619, 4.072749689], [-6.235699364, 2.194970212, 0.724229858], 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-0.001896338, 0.001847683, 0.001402841, 0.0041462& +&22, 0.004038318, 0.001937068, 0.003264469, 0.00121305, 0.002940047, 0.001828144, 0.004184838, 0.001248763, 0.003989609, & +&-0.000861128, 0.002246558, 0.002030201, 0.003085171, 0.0028292, -0.000291854, 0.000643747, 4.2858e-05, 0.00146372, 0.004& +&437806, 0.00346795, 0.003473675, 0.003120402, 0.001557577, 0.002775314, -0.00484661, -0.001498116, 0.000462915, 0.003193& +&809, 0.000341932, 0.00173359, 0.001718416, 0.002354802, 0.002754569, 0.003370544, -0.000382905, -0.002056641, 0.00122813& +&6, -0.000354236, 0.002757633, 0.001997695, -0.002583446, -0.001476596, 0.002576574, 0.003461504, -0.008847979, 0.0006298& +&35, 0.002846365, -0.000488539, 0.001125266, 0.002106332, 0.003581283, -0.001944343, -0.003241362, 0.001938505, 0.0010413& +&05, 0.002819711, -0.004645719, 0.00087999, -0.0056533, 0.002497365, 0.000541003, 0.003407128 /) diff --git a/DB/xtb/decane.fh b/DB/xtb/decane.fh new file mode 100644 index 0000000..478d317 --- /dev/null +++ b/DB/xtb/decane.fh @@ -0,0 +1,1051 @@ +!>COSMO file for decane from xtb +real(wp), parameter :: area_decane_xtb = 474.2954864883318, volume_decane_xtb = 0, energy_decane_xtb = -32.6571298293 +integer, parameter, dimension(32) :: aid_decane_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, & +&19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32 /) +real(wp), parameter, dimension(32,3) :: axyz_decane_xtb = reshape(btoa*(/ [1.22208323623855, 0.76948410841219, -0.003345& +&24473269], [-1.22201977718213, -0.76946969251989, 0.00135358579146], [3.60046692673815, -0.86929126255791, 0.00501924299& +&668], [-3.60045165426504, 0.86925411431286, -0.00432807445831], [6.04444859654947, 0.66915224776861, 0.00018697901632], & +&[-6.04441618448788, -0.66925317158692, -0.0016487175132], [8.4245463580986, -0.96799715862392, 0.01171773835852], [-8.42& +&452521964851, 0.96794872787528, -0.00745653209456], [10.85387427179593, 0.593254786153, 0.00510293029445], [-10.85395451& +&382427, -0.59316602464851, -0.00631790181666], [1.24898841256788, 2.00908645336617, -1.67195856112866], [1.2466859986122& +&6, 2.02274601006284, 1.6550678546836], [-1.24795067173013, -2.01037181298064, 1.66902029285523], [-1.24759786449041, -2.& +&0214277324415, -1.65802392916643], [3.57348493599425, -2.1087943224057, 1.67373230544241], [3.57551726876975, -2.1226269& +&0650289, -1.65335696946237], [-3.57550015970754, 2.11994827231497, 1.65602741183446], [-3.57352514455259, 2.111369693006& +&47, -1.67108121403577], [6.07444808895231, 1.90749255146461, -1.66961669358675], [6.0701348182893, 1.92473471531171, 1.6& +&5713091774527], [-6.07129165475322, -1.92072531389402, -1.66166116777791], [-6.07323183778382, -1.91168742683025, 1.6651& +&2108550001], [8.39383595866333, -2.20322923067025, 1.68090670753948], [8.39692983509013, -2.2222255945592, -1.6432948829& +&9388], [-8.39688495328338, 2.21628142916669, 1.65200682634283], [-8.39376982672476, 2.20911081582257, -1.67224412331635]& +&, [12.53418184248432, -0.61523660125374, 0.0133873894858], [10.94655279683342, 1.82180144320207, 1.67085340942257], [10.& +&9495960538501, 1.80296214838141, -1.67420725183224], [-12.53418161916561, 0.61545693556866, -0.01099207424473], [-10.946& +&47650868576, -1.81622870118749, -1.67612508713649], [-10.94999780924269, -1.80835349952724, 1.66902374798795] /), shape(& +&axyz_decane_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(32) :: aelement_decane_xtb = (/ 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c',& +& 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(1433) :: sid_decane_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& +&, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& +&, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& +&, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3& +&, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4& +&, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5& +&, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6& +&, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6& +&, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7& +&, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8& +&, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9& +&, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9& +&, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 1& +&0, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 1& +&0, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 1& +&0, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 11, 11, 11, 11, 11, 11, 11, 11, 1& +&1, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 1& +&2, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 1& +&2, 12, 12, 12, 12, 12, 12, 12, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 1& +&3, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 1& +&4, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 15, 15, 15, 15, 15, 15, 1& +&5, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 1& +&5, 15, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 1& +&6, 16, 16, 16, 16, 16, 16, 16, 16, 16, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 1& +&7, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 1& +&8, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 19, 19, 19, 19, 1& +&9, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 1& +&9, 19, 19, 19, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 2& +&0, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 2& +&1, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 2& +&2, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 23, 23, 2& +&3, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 2& +&3, 23, 23, 23, 23, 23, 23, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 2& +&4, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 2& +&5, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 26, 26, 26, 26, 26, 2& +&6, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 2& +&6, 26, 26, 26, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 2& +&7, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 2& +&8, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 29, 29, 29, 29, 29, 2& +&9, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 2& +&9, 29, 29, 29, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 3& +&0, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 3& +&1, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 32, 32, 32, 32, 32, 32, 3& +&2, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 3& +&2, 32, 32 /) +real(wp), parameter, dimension(1433,3) :: sxyz_decane_xtb = reshape(btoa*(/ [1.222083236, 5.000731158, -0.003345245], [1& +&.222083236, 0.769484108, 4.227901805], [1.222083236, 0.769484108, -4.234592294], [3.664994859, 3.212395731, 2.439566378]& +&, [-1.220828387, 3.212395731, 2.439566378], [3.664994859, 3.212395731, -2.446256868], [-1.220828387, 3.212395731, -2.446& +&256868], [2.005353222, 1.552754094, 4.080332981], [0.43881325, 1.552754094, 4.080332981], [2.005353222, -0.013785877, 4.& +&080332981], [0.43881325, -0.013785877, 4.080332981], [2.005353222, 1.552754094, -4.087023471], [0.43881325, 1.552754094,& +& -4.087023471], [2.005353222, -0.013785877, -4.087023471], [0.43881325, -0.013785877, -4.087023471], [2.005353222, 4.853& +&162334, 0.779924741], [0.43881325, 4.853162334, 0.779924741], [2.005353222, 4.853162334, -0.786615231], [0.43881325, 4.8& +&53162334, -0.786615231], [4.14342526, 3.690826132, 0.910423409], [-1.699258788, 3.690826132, 0.910423409], [4.14342526, & +&3.690826132, -0.917113899], [-1.699258788, 3.690826132, -0.917113899], [2.13585189, 3.690826132, 2.917996779], [0.308314& +&582, 3.690826132, 2.917996779], [2.13585189, 3.690826132, -2.924687269], [0.308314582, 3.690826132, -2.924687269], [2.89& +&6343152, 2.443744024, 3.503385293], [-0.452176679, 2.443744024, 3.503385293], [2.896343152, -0.904775807, 3.503385293], & +&[-0.452176679, -0.904775807, 3.503385293], [2.896343152, 2.443744024, -3.510075783], [-0.452176679, 2.443744024, -3.5100& +&75783], [2.896343152, -0.904775807, -3.510075783], [-0.452176679, -0.904775807, -3.510075783], [2.896343152, 4.276214646& +&, 1.670914671], [-0.452176679, 4.276214646, 1.670914671], [2.896343152, 4.276214646, -1.67760516], [-0.452176679, 4.2762& +&14646, -1.67760516], [3.246180778, 4.485191408, -0.003345245], [-0.802014305, 4.485191408, -0.003345245], [3.246180778, & +&0.769484108, 3.712362055], [-0.802014305, 0.769484108, 3.712362055], [3.246180778, 0.769484108, -3.719052544], [-0.80201& +&4305, 0.769484108, -3.719052544], [1.222083236, 2.79358165, 3.712362055], [1.222083236, -1.254613433, 3.712362055], [1.2& +&22083236, 2.79358165, -3.719052544], [1.222083236, -1.254613433, -3.719052544], [1.222083236, 4.485191408, 2.020752297],& +& [1.222083236, 4.485191408, -2.027442786], [-1.222019777, -5.000716742, 0.001353586], [-1.222019777, -0.769469693, 4.232& +&600635], [-1.222019777, -0.769469693, -4.229893464], [1.220891846, -3.212381316, 2.444265209], [-3.6649314, -3.212381316& +&, 2.444265209], [1.220891846, -3.212381316, -2.441558037], [-3.6649314, -3.212381316, -2.441558037], [-0.438749791, 0.01& +&3800293, 4.085031812], [-2.005289763, 0.013800293, 4.085031812], [-0.438749791, -1.552739678, 4.085031812], [-2.00528976& +&3, -1.552739678, 4.085031812], [-0.438749791, 0.013800293, -4.08232464], [-2.005289763, 0.013800293, -4.08232464], [-0.4& +&38749791, -1.552739678, -4.08232464], [-2.005289763, -1.552739678, -4.08232464], [-0.438749791, -4.853147918, 0.78462357& +&2], [-2.005289763, -4.853147918, 0.784623572], [-0.438749791, -4.853147918, -0.7819164], [-2.005289763, -4.853147918, -0& +&.7819164], [1.699322247, -3.690811716, 0.91512224], [-4.143361801, -3.690811716, 0.91512224], [1.699322247, -3.690811716& +&, -0.912415068], [-4.143361801, -3.690811716, -0.912415068], [-0.308251123, -3.690811716, 2.92269561], [-2.135788431, -3& +&.690811716, 2.92269561], [-0.308251123, -3.690811716, -2.919988438], [-2.135788431, -3.690811716, -2.919988438], [0.4522& +&40138, 0.904790223, 3.508084124], [-2.896279693, 0.904790223, 3.508084124], [0.452240138, -2.443729608, 3.508084124], [-& +&2.896279693, -2.443729608, 3.508084124], [0.452240138, 0.904790223, -3.505376952], [-2.896279693, 0.904790223, -3.505376& +&952], [0.452240138, -2.443729608, -3.505376952], [-2.896279693, -2.443729608, -3.505376952], [0.452240138, -4.27620023, & +&1.675613501], 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-0.001061536, 0.002673349, 0.005770481, 0.004964611, 0.005774164, 0.004968822, 0.005337796, 0.005342569, 0& +&.004304583, 0.003300427, 0.00432103, 0.003318637, 0.002017392, 0.002041568, 0.002631515, 0.002656871, 0.003837477, 0.003& +&848456, 0.005484407, 0.003619799, 0.005492682, 0.003630969, 0.004514162, 0.005906093, 0.003607273, 0.002284639, 0.002310& +&111, 0.004934432, 0.00494494, -0.001121426, -0.001077667, 0.000671052, 0.000690999, 0.002750511, 0.002682765, 0.00186654& +&9, 0.004764237, 0.000778358, 0.00214862, 0.002886092, 0.003902536, 0.000965123, 0.002187319, 0.002962601, 0.003883302, 0& +&.00217863, 0.001663243, -0.000203608, 0.003915571, -0.004682337, 0.002276911, -0.000339453, 0.004121689, 0.003946496, 0.& +&004882723, -0.002985891, 0.000965955, 0.002702705, 0.004688424, 0.002767929, 0.004629905, -0.001742348, 0.003839304, 0.0& +&00393951, 0.003325295, 0.002219134, 0.000225855, 0.003509699, 0.002768144, -0.00102933, 0.004321123, 0.004331865, 0.0027& +&27727, 0.002701021, 0.001855474, 0.00476625, 0.000803509, 0.002173516, 0.002897796, 0.003915387, 0.002941209, 0.00386861& +&3, 0.000931756, 0.00216336, 0.002188827, -0.000237564, 0.003911112, 0.001647544, -0.004658126, 0.002300769, -0.000337271& +&, 0.004133057, 0.003941364, 0.004881638, -0.002948564, 0.000999617, 0.002705306, 0.004695792, 0.002749794, 0.004623584, & +&-0.001764361, 0.00384462, 0.000356768, 0.003311158, 0.002216978, 0.000242005, 0.003527643, 0.002784405, -0.000988031, 0.& +&004325236, 0.004321941 /) diff --git a/DB/xtb/decanol.fh b/DB/xtb/decanol.fh new file mode 100644 index 0000000..dbef9fb --- /dev/null +++ b/DB/xtb/decanol.fh @@ -0,0 +1,1104 @@ +!>COSMO file for decanol from xtb +real(wp), parameter :: area_decanol_xtb = 495.8313680436891, volume_decanol_xtb = 0, energy_decanol_xtb = -36.7166634748 +integer, parameter, dimension(33) :: aid_decanol_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18,& +& 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33 /) +real(wp), parameter, dimension(33,3) :: axyz_decanol_xtb = reshape(btoa*(/ [-12.54144399088698, 0.71127951242512, 0.0445& +&6917046034], [-0.76484814868622, -0.72810097851306, -0.01704156848533], [1.65261458277064, 0.8512537123881, 0.0224648409& +&2454], [-3.17976698041519, 0.85506537356949, 0.03410902178127], [4.0483325015816, -0.76155899882763, -0.03297183624506],& +& [-5.57155306072259, -0.76353477724724, -0.00408395200217], [6.48212471221789, 0.79171986604912, 0.00694361567817], [-8.& +&00332673101285, 0.7946877590336, 0.04037134124757], [8.86816262646042, -0.83613068227853, -0.05388358618837], [-10.33320& +&358264382, -0.87452494171904, 0.0061954070471], [11.29390153782658, 0.72974139591179, -0.01120555913493], [-0.7621323281& +&0578, -2.02248439892059, 1.60959580200596], [-0.77024170954196, -1.92683564933946, -1.71546241659248], [1.66667617423723& +&, 2.04712152832327, 1.72273459752616], [1.65654877355201, 2.14592608734225, -1.60382365567625], [-3.1941621144611, 2.145& +&34821561275, -1.59509006296134], [-3.18470322859306, 2.05295350645888, 1.73250313010822], [4.0371647097314, -2.058218657& +&21159, 1.59192361745625], [4.02760912086427, -1.95785501763702, -1.73308496985736], [-5.54831937755208, -2.0513148471595& +&8, 1.62672624741431], [-5.55396777559725, -1.9644864544952, -1.6999722592629], [6.51058499284648, 1.9850400494155, 1.709& +&20146867242], [6.49786807491937, 2.09048879686462, -1.61640926012469], [-8.04699325538954, 1.98694081530332, 1.739798878& +&14422], [-8.05591546739763, 2.0674156943086, -1.59935357414366], [8.83659006813503, -2.02661349247307, -1.75532274439816& +&], [8.84770454914602, -2.13446427573948, 1.56689658906874], [-10.32596503497701, -2.13631409927697, 1.66084307853338], [& +&-10.33055840710992, -2.06098114505006, -1.70337731080354], [11.39175684868123, 1.89371937492809, 1.69996387313654], [11.& +&38014437133285, 2.0027185328914, -1.64355560160402], [12.97631974935188, -0.47505919692557, -0.0563517648089], [-14.0070& +&0220056196, -0.37294260801202, 0.02614944308397] /), shape(axyz_decanol_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(33) :: aelement_decanol_xtb = (/ 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c'& +&, 'c', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(1513) :: sid_decanol_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & +&1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & +&1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & +&2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, & +&3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, & +&4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, & +&4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, & +&5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, & +&6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, & +&7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, & +&8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, & +&8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, & +&9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 10, 10, 10, 10, 10, 10, 10, 10, 1& +&0, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 1& +&0, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 11, 11, 11, 1& +&1, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 1& +&1, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 1& +&1, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 1& +&2, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 13, 13, 1& +&3, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 1& +&3, 13, 13, 13, 13, 13, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 1& +&4, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 1& +&5, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 16, 16, 16, 16, 16, 16, 1& +&6, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 1& +&6, 16, 16, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 1& +&7, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 1& +&8, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 19, 19, 19, 19, 19, 19, 19, 19, 19, 1& +&9, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 20, 2& +&0, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 2& +&0, 20, 20, 20, 20, 20, 20, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 2& +&1, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 2& +&2, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 23, 23, 23, 23, 23, 23, 23, 2& +&3, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 2& +&3, 23, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 2& +&4, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 2& +&5, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 26, 26, 26, 26, 26, 26, 26, 26, 26, 2& +&6, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 2& +&7, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 2& +&7, 27, 27, 27, 27, 27, 27, 27, 27, 27, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 2& +&8, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 29, 29, 29, 29, 29, 29, 29, 29, 29, 2& +&9, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 2& +&9, 29, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 3& +&0, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 3& +&1, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 32, 32, 32, 32, 32, 32, 32, 32, 3& +&2, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 3& +&2, 32, 32, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 3& +&3, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33 /) +real(wp), parameter, dimension(1513,3) :: sxyz_decanol_xtb = reshape(btoa*(/ [-16.002625635, 0.711279512, 0.04456917], [& +&-12.541443991, 4.172461157, 0.04456917], [-12.541443991, 0.711279512, 3.505750815], [-12.541443991, 0.711279512, -3.4166& +&12474], [-10.543129837, 2.709593666, 2.042883324], [-14.539758145, 2.709593666, 2.042883324], [-14.539758145, -1.2870346& +&42, 2.042883324], [-10.543129837, 2.709593666, -1.953744983], [-14.539758145, 2.709593666, -1.953744983], [-14.539758145& +&, -1.287034642, -1.953744983], [-11.900725152, 1.351998352, 3.385038765], [-13.18216283, 1.351998352, 3.385038765], [-11& +&.900725152, 0.070560673, 3.385038765], [-13.18216283, 0.070560673, 3.385038765], [-11.900725152, 1.351998352, -3.2959004& +&24], [-13.18216283, 1.351998352, -3.295900424], [-11.900725152, 0.070560673, -3.295900424], [-13.18216283, 0.070560673, & +&-3.295900424], [-11.900725152, 4.051749107, 0.68528801], [-13.18216283, 4.051749107, 0.68528801], [-13.18216283, -2.6291& +&90082, 0.68528801], [-11.900725152, 4.051749107, -0.596149669], [-13.18216283, 4.051749107, -0.596149669], [-13.18216283& +&, -2.629190082, -0.596149669], [-15.881913585, 1.351998352, 0.68528801], [-15.881913585, 0.070560673, 0.68528801], [-15.& +&881913585, 1.351998352, -0.596149669], [-15.881913585, 0.070560673, -0.596149669], [-14.93111665, 3.100952172, 0.7920365& +&85], [-14.93111665, 3.100952172, -0.702898244], [-14.93111665, 1.458746927, 2.43424183], [-14.93111665, -0.036187902, 2.& +&43424183], [-14.93111665, 1.458746927, -2.345103489], [-14.93111665, -0.036187902, -2.345103489], [-11.793976576, 3.1009& +&52172, 2.43424183], [-13.288911405, 3.100952172, 2.43424183], [-13.288911405, -1.678393147, 2.43424183], [-11.793976576,& +& 3.100952172, -2.345103489], [-13.288911405, 3.100952172, -2.345103489], [-13.288911405, -1.678393147, -2.345103489], [-& +&11.17189085, 2.080832653, 2.913092617], [-13.910997132, 2.080832653, 2.913092617], [-13.910997132, -0.658273628, 2.91309& +&2617], [-11.17189085, 2.080832653, -2.823954276], [-13.910997132, 2.080832653, -2.823954276], [-13.910997132, -0.6582736& +&28, -2.823954276], [-11.17189085, 3.579802959, 1.414122311], [-13.910997132, 3.579802959, 1.414122311], [-13.910997132, & +&-2.157243934, 1.414122311], [-11.17189085, 3.579802959, -1.32498397], [-13.910997132, 3.579802959, -1.32498397], [-13.91& +&0997132, -2.157243934, -1.32498397], [-15.409967437, 2.080832653, 1.414122311], [-15.409967437, -0.658273628, 1.41412231& +&1], [-15.409967437, 2.080832653, -1.32498397], [-15.409967437, -0.658273628, -1.32498397], [-10.885721889, 3.750747014, & +&0.04456917], [-14.197166093, 3.750747014, 0.04456917], [-14.197166093, -2.32818799, 0.04456917], [-15.580911493, 2.36700& +&1614, 0.04456917], [-10.885721889, 0.711279512, 3.084036672], [-14.197166093, 0.711279512, 3.084036672], 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shape(sxyz_decanol_xtb),order=(/2,1/)) +real(wp), parameter, dimension(1513) :: sarea_decanol_xtb = (/ 0.161385165, 0.161385165, 0.161385165, 0.161385165, 0.412& +&866318, 0.412866318, 0.412866318, 0.412866318, 0.412866318, 0.412866318, 0.346175271, 0.346175271, 0.346175271, 0.346175& +&271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271& +&, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0& +&.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.404508178, 0.40& +&4508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.40450& +&8178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.408703771, 0.408703771, 0.408703771, 0.40870377& +&1, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 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-5.2268e-05, -0.027177022, -0.& +&001317437, -0.027507809, -0.004563788, -0.01181412, -0.00174562, -0.014876413, -0.001789234, -0.013432617, -0.029384681,& +& -0.003844136, -0.019020093, -0.000325338, -0.040785358, -0.005011776, -0.02689643, -0.057273831, -0.000836566, -0.01646& +&711, -0.04550135, -0.006519758, -0.00495502, -0.009123872, 0.004237973, 0.002379099, 0.003535478, 0.003955568, 0.0009697& +&67, 0.000981093, 0.003219422, 0.003293376, 0.003435403, 0.003475666, 0.004529196, 0.004630663, 0.000498783, 0.000322064,& +& 0.002614817, 0.002986452, -0.002005898, -0.002082384, 0.001665334, 0.002023228, 0.004752043, 0.004904859, -0.001849097,& +& -0.00190037, 0.003673257, 0.003909854, 0.004366768, 0.004633469, 0.001178869, 0.001694933, 0.003216515, 0.003380871, -0& +&.000663839, 0.001476115, 0.001590351, -0.002064183, -0.001842797, 0.004455631, 0.005061254, 0.004414964, 0.00198186, 0.0& +&0348184, 0.003864352, 0.000467838, 0.000448526, 0.002928021, 0.002979013, 0.004648891, 0.004749286, 0.00367667, 0.003722& +&55, 0.002726991, 0.003082166, 0.000874522, 0.000723724, -0.002558085, -0.002798197, 0.001446306, 0.001711134, 0.00468498& +&8, 0.004825478, -0.00255537, -0.002682988, 0.003495193, 0.003693241, 0.004413359, 0.004668851, 0.0019597, 0.001914983, 0& +&.001144748, 0.001586911, 0.003417905, 0.003586948, -0.000417718, 0.001104424, 0.001141334, -0.002631369, 0.004281867, 0.& +&005080453, 0.025321703, 0.007027599, 0.018407987, 0.018809144, 0.004431025, 0.001839305, 0.010958055, 0.009906715, 0.023& +&325793, 0.023986268, 0.026636777, 0.027607937, 0.022303721, 0.021802352, 0.024611891, 0.025295363, 0.030564352, 0.007771& +&613, -0.002002191, 0.014512721, 0.012352955, 0.01807317, 0.018128838, 0.001541228, -0.007698819, 0.014839888, 0.01390067& +&3, 0.021047933, 0.022023033, 0.018733609, 0.020280469, 0.024281101, 0.02666342, 0.028695002, 0.009749852, 0.005670781, 0& +&.013293434, 0.00954679, -0.005451809, 0.014753824, 0.020842184, 0.025689884, 0.007779338, 0.018736135, 0.01920336, 0.005& +&241494, 0.002859878, 0.011534075, 0.010566792, 0.027039982, 0.028022582, 0.023658748, 0.024336595, 0.022360887, 0.025535& +&112, 0.030889161, 0.022047122, 0.024925945, 0.008298331, -0.000803634, 0.014910177, 0.012915325, 0.018447587, 0.01853175& +&2, 0.002353389, -0.006123139, 0.015273723, 0.014427694, 0.021360651, 0.022374963, 0.018991823, 0.02058937, 0.024586495, & +&0.027017968, 0.028895518, 0.01030766, 0.006532611, 0.013643986, 0.010060841, -0.004134673, 0.015228783, 0.021191044, 0.0& +&03191835, 0.003630766, 0.005346405, 0.002666862, 0.004722744, 0.003802057, 0.003128871, 0.001881176, 0.004351451, 0.0034& +&71711, 0.002576943, 0.001379444, 0.002770618, 0.004399659, 0.000469449, 0.002037234, 0.004807934, 0.000710209, 0.0031187& +&58, -0.003311975, 0.005498336, 0.004638326, 0.005380632, 0.003573531, 0.001986943, -0.001641359, 0.005142779, 0.00339306& +&5, 0.004415898, -0.000824109, 0.003745101, 0.000903267, 0.002691138, 0.00432899, 0.001334363, 0.003471248, 0.005066064, & +&0.00019132, 0.004895607, 0.003500655, 0.003327707, 0.0053489, 0.002692542, 0.004521642, 0.003572024, 0.002752169, 0.0014& +&4473, 0.002935987, 0.00182196, 0.004560832, 0.00372639, 0.002751063, 0.002357194, -0.003283469, 0.004523648, 0.000759005& +&, 0.004686932, 0.000499988, 0.002822672, -0.003915168, 0.005505492, 0.004652483, 0.00528215, 0.003445712, 0.001513869, -& +&0.002324794, 0.001617528, 0.005249815, 0.003560054, 0.00441246, -0.000772806, 0.003989425, 0.001319956, 0.002841974, 0.0& +&04086678, 0.000974428, 0.00331884, 0.004973112, -0.000451704, 0.005008169, 0.006200244, 0.002092067, 0.005125113, 0.0052& +&41876, 0.000623009, 0.000913639, 0.003544847, -0.000113745, 0.003593736, -4.3346e-05, 0.005566581, 0.006417138, 0.005603& +&935, 0.006447983, 0.006083499, 0.006122745, 0.003885394, 0.004952112, 0.004037371, 0.005083879, 0.002784895, 0.002982586& +&, 0.003323055, 0.003523639, 0.004633608, 0.004723772, 0.00418585, 0.006159472, 0.00428945, 0.006227316, 0.005339824, 0.0& +&04204936, 0.006612909, 0.002913427, 0.003106953, 0.005546814, 0.005634951, -0.000404865, -5.256e-05, 0.001529077, 0.0016& +&91369, 0.070847829, 0.076853529, 0.006324936, 0.009735375, 0.012106311, 0.07720679, 0.01370192, 0.078057167, 0.0074294, & +&0.036733306, 0.010483299, 0.039116452, 0.068987169, 0.080720415, 0.069394038, 0.081023792, 0.061364962, 0.076500732, 0.0& +&61657194, 0.076748798, 0.014012323, 0.085563181, 0.01458859, 0.085844769, 0.044576248, 0.066234137, 0.045944127, 0.06733& +&4968, 0.049067156, 0.068429392, 0.050953183, 0.06969513, 0.009636837, 0.061250001, 0.012068019, 0.062768111, 0.081385603& +&, 0.081979275, 0.043291692, 0.079265053, 0.044064559, 0.079796209, 0.086160708, 0.042142204, 0.084183886, 0.043890051, 0& +&.045736318, 0.065254452, 0.065991098, 0.045425781, 0.047612945, 0.070132133, 0.071082597 /) diff --git a/DB/xtb/dibromoethane.fh b/DB/xtb/dibromoethane.fh new file mode 100644 index 0000000..0f39280 --- /dev/null +++ b/DB/xtb/dibromoethane.fh @@ -0,0 +1,334 @@ +!>COSMO file for dibromoethane from xtb +real(wp), parameter :: area_dibromoethane_xtb = 187.7946428545333, volume_dibromoethane_xtb = 0, energy_dibromoethane_xt& +&b = -14.4848877519 +integer, parameter, dimension(8) :: aid_dibromoethane_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8 /) +real(wp), parameter, dimension(8,3) :: axyz_dibromoethane_xtb = reshape(btoa*(/ [-2.96651139403025, -0.35559156763357, -& +&3.06069161165646], [-2.96651139403025, -0.35559156763357, 3.06069161165646], [-1.06590985863906, 0.65672248140636, 0.0],& +& [1.53547805342454, -0.47199481457266, 0.0], [-1.11000840616804, 2.70984532628096, 0.0], [2.55241743619996, 0.1755807752& +&5094, -1.68082737320241], [2.55241743619996, 0.17558077525094, 1.68082737320241], [1.46893414842492, -2.53492935349154, & +&0.0] /), shape(axyz_dibromoethane_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(8) :: aelement_dibromoethane_xtb = (/ 'br', 'br', 'c', 'c', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(454) :: sid_dibromoethane_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& +&, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& +&, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& +&, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& +&, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3& +&, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4& +&, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4& +&, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5& +&, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6& +&, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7& +&, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8& +&, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 /) +real(wp), parameter, dimension(454,3) :: sxyz_dibromoethane_xtb = reshape(btoa*(/ [-7.048319445, -0.355591568, -3.060691& +&612], [-2.966511394, 3.726216483, -3.060691612], [-2.966511394, -4.437399618, -3.060691612], [-2.966511394, -0.355591568& +&, -7.142499662], [-5.323144371, 2.001041409, -0.704058635], [-5.323144371, -2.712224544, -0.704058635], [-0.609878417, 2& +&.001041409, -5.417324588], [-5.323144371, 2.001041409, -5.417324588], [-0.609878417, -2.712224544, -5.417324588], [-5.32& +&3144371, -2.712224544, -5.417324588], [-2.210904903, 0.400014923, -7.000142668], [-3.722117885, 0.400014923, -7.00014266& +&8], [-2.210904903, -1.111198058, -7.000142668], [-3.722117885, -1.111198058, -7.000142668], [-2.210904903, 3.583859488, & +&-2.305085121], [-3.722117885, 3.583859488, -2.305085121], [-2.210904903, -4.295042624, -2.305085121], [-3.722117885, -4.& +&295042624, -2.305085121], [-2.210904903, 3.583859488, -3.816298102], [-3.722117885, 3.583859488, -3.816298102], [-2.2109& +&04903, -4.295042624, -3.816298102], [-3.722117885, -4.295042624, -3.816298102], [-6.90596245, 0.400014923, -2.305085121]& +&, [-6.90596245, -1.111198058, -2.305085121], [0.972939662, 0.400014923, -3.816298102], [-6.90596245, 0.400014923, -3.816& +&298102], [0.972939662, -1.111198058, -3.816298102], [-6.90596245, -1.111198058, -3.816298102], [-5.784677588, 2.46257462& +&6, -2.179195399], [-0.148345201, -3.173757761, -2.179195399], [-5.784677588, -3.173757761, -2.179195399], [-0.148345201,& +& 2.462574626, -3.942187824], 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3.000876642], [3.872466705, -1.144468494, 3.000876642], [2.975664418, & +&0.598827758, 3.887479635], [2.129170454, 0.598827758, 3.887479635], [2.975664418, -0.247666207, 3.887479635], [2.1291704& +&54, -0.247666207, 3.887479635], [2.975664418, 2.382233037, 2.104074355], [2.129170454, 2.382233037, 2.104074355], [2.975& +&664418, 2.382233037, 1.257580391], [4.759069698, 0.598827758, 2.104074355], [4.759069698, -0.247666207, 2.104074355], [4& +&.759069698, 0.598827758, 1.257580391], [4.759069698, -0.247666207, 1.257580391], [4.130990876, 1.754154215, 2.174590485]& +&, [4.130990876, -1.402992665, 2.174590485], [4.130990876, 1.754154215, 1.187064262], [4.130990876, 0.669343887, 3.259400& +&813], [4.130990876, -0.318182336, 3.259400813], [3.046180548, 1.754154215, 3.259400813], [2.058654325, 1.754154215, 3.25& +&9400813], [3.046180548, -1.402992665, 3.259400813], [2.058654325, -1.402992665, 3.259400813], [3.457118841, 1.08028218, & +&3.575720762], [1.647716031, 1.08028218, 3.575720762], [3.457118841, -0.72912063, 3.575720762], [1.647716031, -0.72912063& +&, 3.575720762], [3.457118841, 2.070474164, 2.585528778], [1.647716031, 2.070474164, 2.585528778], [3.457118841, -1.71931& +&2614, 2.585528778], [4.447310825, 1.08028218, 2.585528778], [4.447310825, -0.72912063, 2.585528778], [4.447310825, 1.080& +&28218, 0.776125968], [3.646156749, 2.183396637, 1.680827373], [4.560233298, 1.269320088, 1.680827373], [4.560233298, -0.& +&918158538, 1.680827373], [3.646156749, 0.175580775, 3.688643235], [1.458678123, 0.175580775, 3.688643235], [4.560233298,& +& 0.175580775, 2.774566686], [2.552417436, 1.269320088, 3.688643235], [2.552417436, -0.918158538, 3.688643235], [2.552417& +&436, 2.183396637, 2.774566686], [1.468934148, -4.821321756, 0.0], [2.788983418, -3.854978623, 1.320049269], [0.148884879& +&, -3.854978623, 1.320049269], [2.788983418, -3.854978623, -1.320049269], [0.148884879, -3.854978623, -1.320049269], [1.8& +&92181131, -4.741581615, 0.423246982], [1.045687166, -4.741581615, 0.423246982], [1.892181131, -4.741581615, -0.423246982& +&], [1.045687166, -4.741581615, -0.423246982], [3.047507588, -4.113502793, 0.493763111], [-0.109639291, -4.113502793, 0.4& +&93763111], [3.047507588, -4.113502793, -0.493763111], [-0.109639291, -4.113502793, -0.493763111], [1.96269726, -4.113502& +&793, 1.57857344], [0.975171037, -4.113502793, 1.57857344], [1.96269726, -4.113502793, -1.57857344], [0.975171037, -4.113& +&502793, -1.57857344], [2.373635553, -3.439630759, 1.894893389], [0.564232743, -3.439630759, 1.894893389], [2.373635553, & +&-3.439630759, -1.894893389], [0.564232743, -3.439630759, -1.894893389], [2.373635553, -4.429822742, 0.904701405], [0.564& +&232743, -4.429822742, 0.904701405], [2.373635553, -4.429822742, -0.904701405], [0.564232743, -4.429822742, -0.904701405]& +&, [3.363827537, -3.439630759, 0.904701405], [-0.42595924, -3.439630759, 0.904701405], [3.363827537, -3.439630759, -0.904& +&701405], [-0.42595924, -3.439630759, -0.904701405], [2.562673462, -4.542745215, 0.0], [0.375194835, -4.542745215, 0.0], & +&[3.47675001, -3.628668667, 0.0], [-0.538881713, -3.628668667, 0.0], [1.468934148, -3.628668667, 2.007815862], [1.4689341& +&48, -3.628668667, -2.007815862], [1.468934148, -4.542745215, 1.093739313], [1.468934148, -4.542745215, -1.093739313] /),& +& shape(sxyz_dibromoethane_xtb),order=(/2,1/)) +real(wp), parameter, dimension(454) :: sarea_dibromoethane_xtb = (/ 0.224450193, 0.224450193, 0.224450193, 0.224450193, & +&0.574203488, 0.574203488, 0.574203488, 0.574203488, 0.574203488, 0.574203488, 0.481451355, 0.481451355, 0.481451355, 0.4& +&81451355, 0.481451355, 0.481451355, 0.481451355, 0.481451355, 0.481451355, 0.481451355, 0.481451355, 0.481451355, 0.4814& +&51355, 0.481451355, 0.481451355, 0.481451355, 0.481451355, 0.481451355, 0.582943844, 0.582943844, 0.582943844, 0.5829438& +&44, 0.582943844, 0.582943844, 0.582943844, 0.582943844, 0.582943844, 0.582943844, 0.582943844, 0.582943844, 0.582943844,& +& 0.582943844, 0.582943844, 0.582943844, 0.582943844, 0.582943844, 0.582943844, 0.56257921, 0.56257921, 0.56257921, 0.562& +&57921, 0.56257921, 0.56257921, 0.56257921, 0.56257921, 0.56257921, 0.56257921, 0.56257921, 0.56257921, 0.56257921, 0.562& +&57921, 0.56257921, 0.56257921, 0.56257921, 0.56257921, 0.568414328, 0.568414328, 0.568414328, 0.568414328, 0.568414328, & +&0.568414328, 0.568414328, 0.568414328, 0.568414328, 0.568414328, 0.568414328, 0.568414328, 0.568414328, 0.568414328, 0.5& +&68414328, 0.568414328, 0.568414328, 0.224450193, 0.224450193, 0.224450193, 0.224450193, 0.574203488, 0.574203488, 0.5742& +&03488, 0.574203488, 0.574203488, 0.574203488, 0.481451355, 0.481451355, 0.481451355, 0.481451355, 0.481451355, 0.4814513& +&55, 0.481451355, 0.481451355, 0.481451355, 0.481451355, 0.481451355, 0.481451355, 0.481451355, 0.481451355, 0.481451355,& +& 0.481451355, 0.481451355, 0.481451355, 0.582943844, 0.582943844, 0.582943844, 0.582943844, 0.582943844, 0.582943844, 0.& +&582943844, 0.582943844, 0.582943844, 0.582943844, 0.582943844, 0.582943844, 0.582943844, 0.582943844, 0.582943844, 0.582& +&943844, 0.582943844, 0.582943844, 0.582943844, 0.56257921, 0.56257921, 0.56257921, 0.56257921, 0.56257921, 0.56257921, 0& +&.56257921, 0.56257921, 0.56257921, 0.56257921, 0.56257921, 0.56257921, 0.56257921, 0.56257921, 0.56257921, 0.56257921, 0& +&.56257921, 0.56257921, 0.568414328, 0.568414328, 0.568414328, 0.568414328, 0.568414328, 0.568414328, 0.568414328, 0.5684& +&14328, 0.568414328, 0.568414328, 0.568414328, 0.568414328, 0.568414328, 0.568414328, 0.568414328, 0.568414328, 0.5684143& +&28, 0.241185721, 0.241185721, 0.241185721, 0.617017436, 0.617017436, 0.617017436, 0.617017436, 0.517349488, 0.517349488,& +& 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.626409493, 0.& +&626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.604526425, 0.604526425, 0.604& +&526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.610796623, 0.610796623, 0.610796623, 0.610796& +&623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623& +&, 0.241185721, 0.241185721, 0.241185721, 0.241185721, 0.241185721, 0.617017436, 0.617017436, 0.617017436, 0.617017436, 0& +&.617017436, 0.617017436, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.51& +&7349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.51734& +&9488, 0.517349488, 0.517349488, 0.517349488, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.62640949& +&3, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, & +&0.626409493, 0.626409493, 0.626409493, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.6& +&04526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.6045& +&26425, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.6107966& +&23, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.070423299,& +& 0.180161591, 0.180161591, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.& +&182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176& +&514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514& +&367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299& +&, 0.070423299, 0.070423299, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0& +&.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.18& +&2903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.17651& +&4367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.17834518& +&9, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.070423299, 0.070423299, & +&0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.1& +&51059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.1829& +&03957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.1765143& +&67, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189,& +& 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.180161591, 0.180161591, 0.180161591, 0.180161591, 0.& +&151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182& +&903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514& +&367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189& +&, 0.178345189, 0.178345189, 0.178345189, 0.178345189 /) +real(wp), parameter, dimension(454) :: su_dibromoethane_xtb = (/ -0.002966884, -0.001971092, -0.002935821, -0.00287127, & +&-0.00282245, -0.003380604, -0.002329408, -0.002876019, -0.002884906, -0.003002741, -0.002874518, -0.002938752, -0.002884& +&575, -0.003011396, -0.001232681, -0.001668657, -0.00260748, -0.002878104, -0.002189361, -0.002430635, -0.002905111, -0.0& +&03033437, -0.002801871, -0.00292296, -0.001695111, -0.003009591, -0.001478563, -0.003064041, -0.002544023, -0.001166428,& +& -0.002898876, -0.001836459, -0.00286342, -0.002443192, -0.00301877, -0.003307935, -0.003513463, -0.002617836, -0.002963& +&384, -0.002734697, -0.002955215, -0.002687743, -0.003484409, -0.002736922, -0.002845532, -0.002909112, -0.002964003, -0.& +&001007271, -0.002879438, -0.002952912, -0.002952336, -0.003069895, -0.001915688, -0.002308839, -0.002949992, -0.00216181& +&9, -0.00277717, -0.002872672, -0.003015932, -0.002789286, -0.00305555, -0.002076688, -0.002966943, -0.002402879, -0.0030& +&05353, -0.001651626, -0.002341212, -0.002393386, -0.002923226, -0.002915462, -0.000470546, -0.003038065, -0.002899296, -& +&0.003069505, -0.002915659, -0.002273856, -0.002942749, -0.002890482, -0.002969417, -0.002853152, -0.002694412, -0.002912& +&446, -0.002966884, -0.001971092, -0.002935821, -0.00287127, -0.002329408, -0.002876019, -0.002884906, -0.003002741, -0.0& +&0282245, -0.003380604, -0.002874518, -0.002938752, -0.002884575, -0.003011396, -0.002189361, -0.002430635, -0.002905111,& +& -0.003033437, -0.001232681, -0.001668657, -0.00260748, -0.002878104, -0.001695111, -0.003009591, -0.001478563, -0.00306& +&4041, -0.002801871, -0.00292296, -0.001836459, -0.00286342, -0.002443192, -0.00301877, -0.002544023, -0.001166428, -0.00& +&2898876, -0.002617836, -0.002963384, -0.002734697, -0.002955215, -0.003307935, -0.003513463, -0.002736922, -0.002845532,& +& -0.002909112, -0.002964003, -0.002687743, -0.003484409, -0.002879438, -0.002952912, -0.002952336, -0.003069895, -0.0010& +&07271, -0.002161819, -0.00277717, -0.002872672, -0.003015932, -0.001915688, -0.002308839, -0.002949992, -0.002076688, -0& +&.002966943, -0.002402879, -0.003005353, -0.002789286, -0.00305555, -0.001651626, -0.002341212, -0.002393386, -0.00292322& +&6, -0.002915462, -0.000470546, -0.003038065, -0.002899296, -0.003069505, -0.002273856, -0.002942749, -0.002915659, -0.00& +&2890482, -0.002969417, -0.002694412, -0.002912446, -0.002853152, 0.000971452, 0.002518691, 0.00136518, 0.00400463, 0.000& +&703706, 0.00400463, 0.000703706, 6.8926e-05, 6.8926e-05, 0.003458037, 0.003022177, 0.001294113, 0.003458037, 0.003022177& +&, 0.001294113, 0.000388776, 0.000388776, 0.004563646, 0.00286065, 0.004563646, 0.00286065, 0.003815772, 0.003344891, 0.0& +&03815772, 0.003344891, 0.003024606, 0.003024606, 0.00448116, 0.003577334, 0.00448116, 0.003577334, 9.8315e-05, 9.8315e-0& +&5, 0.004289503, 0.003222925, 0.00070177, 0.00148106, 0.000149076, 0.002208569, 0.002208569, 0.001124393, 0.001124393, 0.& +&003864487, 0.000216251, 0.003864487, 0.000216251, 0.002492178, 0.001101442, 0.000265412, 0.002133584, 0.002133584, 0.001& +&902585, 0.002754874, 3.888e-06, 0.001902585, 0.002754874, 3.888e-06, 0.001480566, 0.001428456, 0.00230084, 0.001473681, & +&0.001480566, 0.001428456, 0.00230084, 0.001473681, 0.002230414, 2.1842e-05, 0.001087371, 0.000749204, 0.002230414, 2.184& +&2e-05, 0.001087371, 0.000749204, 0.002845208, 0.002161345, 0.002845208, 0.002161345, 0.002990004, 0.002396758, 0.0004543& +&53, 0.002990004, 0.002396758, 0.000454353, 0.001159348, 0.002477773, 0.001159348, 0.002477773, 0.00234763, 0.000576478, & +&0.002391496, 0.001741916, 0.00234763, 0.000576478, 0.002391496, 0.001741916, 0.000667868, 0.002485906, 7.71e-06, 0.00066& +&7868, 0.002485906, 7.71e-06, 0.00316391, 0.002364611, 0.001625892, 0.00316391, 0.002364611, 0.001625892, 0.002400123, 0.& +&002464018, 0.002400123, 0.002464018, 0.002966591, 0.002209529, 0.001056794, 0.002934059, 0.00161982, 0.00133059, 0.00133& +&059, 0.002636905, 0.002636905, 0.001496351, 0.00200554, 0.001496351, 0.00200554, 0.002263159, 0.001789609, 0.002263159, & +&0.001789609, 0.005622372, 0.003152851, 0.003431278, 0.003152851, 0.003431278, 0.005594496, 0.005573461, 0.005594496, 0.0& +&05573461, 0.004581275, 0.004774763, 0.004581275, 0.004774763, 0.00461402, 0.004658084, 0.00461402, 0.004658084, 0.000717& +&431, 0.000850614, 0.000717431, 0.000850614, 0.005444759, 0.005457531, 0.005444759, 0.005457531, 0.000628634, 0.000973212& +&, 0.000628634, 0.000973212, 0.005551236, 0.00547288, 0.001601589, 0.002081224, 0.001775973, 0.001775973, 0.005507426, 0.& +&005507426, 0.00207169, 0.000220173, 0.004881221, 0.005047392, 0.003141235, 0.004861516, 0.004820932, 0.005016802, 0.0041& +&32662, 1.1088e-05, 0.002882045, 0.000571336, 0.000708405, 4.127e-05, 0.004331514, 0.003109295, 0.000697307, 0.004742864,& +& 0.000135545, 0.005066625, 0.004918388, 0.004996583, 0.005202794, 0.001462515, 7.22e-06, 0.005076019, 0.003956481, 0.004& +&803592, 0.000508943, 0.004698735, 0.000148287, 2.5532e-05, 1e-08, 0.005053022, 0.00356935, 0.002375589, 0.003244435, 7.8& +&543e-05, 0.005037835, 0.001891868, 0.004773791, 0.005291917, 0.003168475, 0.004533318, 0.00207169, 0.000220173, 0.004881& +&221, 0.005047392, 0.003141235, 0.004861516, 0.004820932, 0.005016802, 0.004132662, 0.002882045, 0.000571336, 1.1088e-05,& +& 0.004331514, 0.003109295, 0.000708405, 4.127e-05, 0.004742864, 0.000135545, 0.000697307, 0.005066625, 0.004918388, 0.00& +&4996583, 0.005202794, 0.001462515, 7.22e-06, 0.005076019, 0.003956481, 0.004803592, 0.000508943, 0.004698735, 0.00014828& +&7, 2.5532e-05, 0.005053022, 0.00356935, 1e-08, 0.002375589, 0.003244435, 7.8543e-05, 0.005037835, 0.001891868, 0.0047737& +&91, 0.005291917, 0.003168475, 0.004533318, 0.004667792, 0.002680901, 0.003259033, 0.002680901, 0.003259033, 0.004650406,& +& 0.004556904, 0.004650406, 0.004556904, 0.003783892, 0.004401036, 0.003783892, 0.004401036, 0.00398633, 0.004101445, 0.0& +&0398633, 0.004101445, 0.000596886, 0.001037793, 0.000596886, 0.001037793, 0.004661981, 0.004314984, 0.004661981, 0.00431& +&4984, 0.000528783, 0.001056354, 0.000528783, 0.001056354, 0.004353606, 0.004782798, 0.00133536, 0.002134289, 0.00170366,& +& 0.00170366, 0.004580884, 0.004580884 /) +real(wp), parameter, dimension(454) :: spot_dibromoethane_xtb = (/ -0.046930017, 0.001648783, -0.034609344, -0.034914583& +&, -0.028610724, -0.052815951, -0.007171488, -0.036520872, -0.021015656, -0.044500958, -0.02998571, -0.036341774, -0.0325& +&97907, -0.038608222, 0.031360661, -0.000697412, -0.027035216, -0.039319563, 0.000270841, -0.015476758, -0.030380752, -0.& +&039374051, -0.045434246, -0.049160134, 0.032911152, -0.044505895, 0.02124774, -0.047308333, -0.031029074, 0.010311765, -& +&0.048734272, 0.018681638, -0.034530322, -0.009103407, -0.046513272, -0.047805266, -0.056689977, -0.011144791, -0.0416898& +&79, -0.016062083, -0.044303047, -0.02217278, -0.047468707, -0.020111798, -0.029992698, -0.032600411, -0.040304764, -0.06& +&2538855, -0.021416013, -0.037029896, -0.028233629, -0.041948863, -0.010841728, -0.010714953, -0.045759649, -0.003307717,& +& -0.028243721, -0.025708908, -0.042837329, -0.040954989, -0.05159463, 0.010003126, -0.041088599, -0.003968635, -0.046617& +&2, 0.030117095, -0.023123331, -0.015788719, -0.044636006, -0.039893998, 0.017093214, -0.048702156, -0.02384347, -0.04109& +&6622, -0.049890647, 0.002066265, -0.044934094, -0.030118769, -0.036841669, -0.034157165, -0.018782524, -0.036445592, -0.& +&046930017, 0.001648783, -0.034609344, -0.034914583, -0.007171488, -0.036520872, -0.021015656, -0.044500958, -0.028610724& +&, -0.052815951, -0.02998571, -0.036341774, -0.032597907, -0.038608222, 0.000270841, -0.015476758, -0.030380752, -0.03937& +&4051, 0.031360661, -0.000697412, -0.027035216, -0.039319563, 0.032911152, -0.044505895, 0.02124774, -0.047308333, -0.045& +&434246, -0.049160134, 0.018681638, -0.034530322, -0.009103407, -0.046513272, -0.031029074, 0.010311765, -0.048734272, -0& +&.011144791, -0.041689879, -0.016062083, -0.044303047, -0.047805266, -0.056689977, -0.020111798, -0.029992698, -0.0326004& +&11, -0.040304764, -0.02217278, -0.047468707, -0.021416013, -0.037029896, -0.028233629, -0.041948863, -0.062538855, -0.00& +&3307717, -0.028243721, -0.025708908, -0.042837329, -0.010841728, -0.010714953, -0.045759649, 0.010003126, -0.041088599, & +&-0.003968635, -0.0466172, -0.040954989, -0.05159463, 0.030117095, -0.023123331, -0.015788719, -0.044636006, -0.039893998& +&, 0.017093214, -0.048702156, -0.02384347, -0.041096622, 0.002066265, -0.044934094, -0.049890647, -0.030118769, -0.036841& +&669, -0.018782524, -0.036445592, -0.034157165, -0.047664829, 0.073023907, 0.005259248, 0.062768032, -0.00707748, 0.06276& +&8032, -0.00707748, 0.001773791, 0.001773791, 0.073378141, 0.060707213, -0.018288089, 0.073378141, 0.060707213, -0.018288& +&089, -0.038231616, -0.038231616, 0.074256793, 0.011591523, 0.074256793, 0.011591523, 0.043565152, 0.019260684, 0.0435651& +&52, 0.019260684, 0.038537799, 0.038537799, 0.066229768, 0.033057425, 0.066229768, 0.033057425, -0.026668193, -0.02666819& +&3, 0.075146483, 0.039743339, -0.041437694, -0.010271148, -0.064443634, 0.036412749, 0.036412749, 0.008094973, 0.00809497& +&3, 0.052966074, -0.014617768, 0.052966074, -0.014617768, 0.055331592, 0.079562958, 0.046256835, 0.031129652, 0.031129652& +&, 0.069124964, 0.045881547, -0.017297654, 0.069124964, 0.045881547, -0.017297654, 0.050652221, 0.020560629, 0.039003109,& +& 0.010527653, 0.050652221, 0.020560629, 0.039003109, 0.010527653, 0.069466225, 0.094930773, 0.047624052, 0.036487113, 0.& +&069466225, 0.094930773, 0.047624052, 0.036487113, 0.058818421, 0.053007489, 0.058818421, 0.053007489, 0.064109129, 0.047& +&32682, -0.007834376, 0.064109129, 0.04732682, -0.007834376, 0.06794775, 0.054880299, 0.06794775, 0.054880299, 0.06373106& +&5, 0.053205631, 0.036370322, 0.015848553, 0.063731065, 0.053205631, 0.036370322, 0.015848553, 0.067177027, 0.043774746, & +&-0.011078228, 0.067177027, 0.043774746, -0.011078228, 0.06596958, 0.044904814, 0.015347161, 0.06596958, 0.044904814, 0.0& +&15347161, 0.064815963, 0.050400948, 0.064815963, 0.050400948, 0.064546112, 0.048513403, 0.017344423, 0.061479391, 0.0489& +&21916, 0.058844552, 0.058844552, 0.059229467, 0.059229467, 0.048348103, 0.024332554, 0.048348103, 0.024332554, 0.0682876& +&6, 0.035411168, 0.06828766, 0.035411168, 0.068164447, 0.081341742, 0.051749578, 0.081341742, 0.051749578, 0.071584704, 0& +&.064502981, 0.071584704, 0.064502981, 0.084093708, 0.052741709, 0.084093708, 0.052741709, 0.070852053, 0.060437203, 0.07& +&0852053, 0.060437203, 0.07574306, 0.050918055, 0.07574306, 0.050918055, 0.075894736, 0.059206194, 0.075894736, 0.0592061& +&94, 0.091799544, 0.044747408, 0.091799544, 0.044747408, 0.077933607, 0.058735274, 0.092182108, 0.046625358, 0.063016266,& +& 0.063016266, 0.067139139, 0.067139139, 0.074108994, 0.083351819, 0.056017029, 0.068832418, 0.0648573, 0.059864805, 0.05& +&5111934, 0.05787672, 0.052025074, 0.084793894, 0.077509699, 0.080854512, 0.077386318, 0.076199164, 0.072355429, 0.071338& +&085, 0.080463382, 0.073884057, 0.069882931, 0.066351279, 0.064929439, 0.067131977, 0.065351923, 0.060364118, 0.053506731& +&, 0.064290628, 0.056517333, 0.06091385, 0.047537019, 0.072454724, 0.074852689, 0.066454529, 0.082469501, 0.070536495, 0.& +&068259378, 0.078550883, 0.075739993, 0.072997402, 0.062389882, 0.048100649, 0.068440631, 0.061434037, 0.055174098, 0.072& +&007536, 0.074108994, 0.083351819, 0.056017029, 0.068832418, 0.0648573, 0.059864805, 0.055111934, 0.05787672, 0.052025074& +&, 0.077509699, 0.080854512, 0.084793894, 0.072355429, 0.071338085, 0.077386318, 0.076199164, 0.073884057, 0.069882931, 0& +&.080463382, 0.066351279, 0.064929439, 0.067131977, 0.065351923, 0.060364118, 0.053506731, 0.064290628, 0.056517333, 0.06& +&091385, 0.047537019, 0.072454724, 0.074852689, 0.066454529, 0.070536495, 0.068259378, 0.082469501, 0.078550883, 0.075739& +&993, 0.072997402, 0.062389882, 0.048100649, 0.068440631, 0.061434037, 0.055174098, 0.072007536, 0.04229239, 0.054571711,& +& 0.029026993, 0.054571711, 0.029026993, 0.04543472, 0.03901027, 0.04543472, 0.03901027, 0.054932229, 0.027534317, 0.0549& +&32229, 0.027534317, 0.0471869, 0.03805301, 0.0471869, 0.03805301, 0.053749613, 0.033126179, 0.053749613, 0.033126179, 0.& +&049442026, 0.034524861, 0.049442026, 0.034524861, 0.060674693, 0.021747303, 0.060674693, 0.021747303, 0.050381928, 0.033& +&156061, 0.059894379, 0.021872695, 0.043809555, 0.043809555, 0.04239854, 0.04239854 /) diff --git a/DB/xtb/dibutylether.fh b/DB/xtb/dibutylether.fh new file mode 100644 index 0000000..238f22f --- /dev/null +++ b/DB/xtb/dibutylether.fh @@ -0,0 +1,914 @@ +!>COSMO file for dibutylether from xtb +real(wp), parameter :: area_dibutylether_xtb = 418.6558155402464, volume_dibutylether_xtb = 0, energy_dibutylether_xtb =& +& -30.3855461888 +integer, parameter, dimension(27) :: aid_dibutylether_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17& +&, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27 /) +real(wp), parameter, dimension(27,3) :: axyz_dibutylether_xtb = reshape(btoa*(/ [0.0, 0.0, -0.45220290081478], [4.517126& +&40000326, -0.00361446890771, -0.70918536095681], [-4.51712640000326, 0.00361446890771, -0.70918536095681], [2.2474807454& +&9636, -0.00101626386053, 1.04254166227521], [-2.24748074549636, 0.00101626386053, 1.04254166227521], [7.01660075383041, & +&-0.00439570476368, 0.74010986101613], [-7.01660075383041, 0.00439570476368, 0.74010986101613], [9.30395103759714, -0.012& +&44612409241, -1.02229412743333], [-9.30395103759714, 0.01244612409241, -1.02229412743333], [4.42268897455384, 1.66471934& +&572762, -1.94120083809475], [4.42087207345938, -1.67377862705441, -1.93852094112052], [-4.42268897455384, -1.66471934572& +&762, -1.94120083809475], [-4.42087207345938, 1.67377862705441, -1.93852094112052], [2.27828301965397, -1.68323306723251,& +& 2.27575067992554], [2.28076530862015, 1.68220092114206, 2.27432942268226], [-2.27828301965397, 1.68323306723251, 2.2757& +&5067992554], [-2.28076530862015, -1.68220092114206, 2.27432942268226], [7.09053686150156, -1.66480281338012, 1.983818013& +&55719], [7.09616789654928, 1.66132318133882, 1.97632107560655], [-7.09053686150156, 1.66480281338012, 1.98381801355719],& +& [-7.09616789654928, -1.66132318133882, 1.97632107560655], [9.29251693103163, -1.68835623697622, -2.23956690995307], [9.& +&29809559142149, 1.65741680528858, -2.24787274827621], [11.07698827113382, -0.01282102604068, 0.04442751565696], [-9.2925& +&1693103163, 1.68835623697622, -2.23956690995307], [-9.29809559142149, -1.65741680528857, -2.24787274827621], [-11.076988& +&27113382, 0.01282102604068, 0.04442751565696] /), shape(axyz_dibutylether_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(27) :: aelement_dibutylether_xtb = (/ 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c'& +&, 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(1253) :: sid_dibutylether_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& +&, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& +&, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3& +&, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3& +&, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4& +&, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5& +&, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5& +&, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6& +&, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7& +&, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8& +&, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8& +&, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9& +&, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9& +&, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 10, 10, 10& +&, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10& +&, 10, 10, 10, 10, 10, 10, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11& +&, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12& +&, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 13, 13, 13, 13, 13, 13& +&, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13& +&, 13, 13, 13, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14& +&, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15& +&, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 16, 16, 16, 16, 16, 16, 16, 16, 16& +&, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16& +&, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17& +&, 17, 17, 17, 17, 17, 17, 17, 17, 17, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18& +&, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19& +&, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 20, 20, 20& +&, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20& +&, 20, 20, 20, 20, 20, 20, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21& +&, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22& +&, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 23, 23, 23& +&, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23& +&, 23, 23, 23, 23, 23, 23, 23, 23, 23, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24& +&, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25& +&, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25& +&, 25, 25, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26& +&, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27& +&, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27 /) +real(wp), parameter, dimension(1253,3) :: sxyz_dibutylether_xtb = reshape(btoa*(/ [0.0, 3.461181644, -0.452202901], [0.0& +&, -3.461181644, -0.452202901], [0.0, 0.0, -3.913384545], [1.998314154, 1.998314154, -2.450517055], [-1.998314154, 1.9983& +&14154, -2.450517055], [1.998314154, -1.998314154, -2.450517055], [-1.998314154, -1.998314154, -2.450517055], [0.64071883& +&9, 0.640718839, -3.792672495], [-0.640718839, 0.640718839, -3.792672495], [0.640718839, -0.640718839, -3.792672495], [-0& +&.640718839, -0.640718839, -3.792672495], [0.640718839, 3.340469595, 0.188515938], [-0.640718839, 3.340469595, 0.18851593& +&8], [0.640718839, -3.340469595, 0.188515938], [-0.640718839, -3.340469595, 0.188515938], [0.640718839, 3.340469595, -1.0& +&9292174], [-0.640718839, 3.340469595, -1.09292174], [0.640718839, -3.340469595, -1.09292174], [-0.640718839, -3.34046959& +&5, -1.09292174], [0.747467414, 2.389672659, -2.84187556], [-0.747467414, 2.389672659, -2.84187556], [0.747467414, -2.389& +&672659, -2.84187556], [-0.747467414, -2.389672659, -2.84187556], [1.369553141, 1.369553141, -3.320726347], [-1.369553141& +&, 1.369553141, -3.320726347], [1.369553141, -1.369553141, -3.320726347], [-1.369553141, -1.369553141, -3.320726347], [1.& +&369553141, 2.868523446, -1.821756042], [-1.369553141, 2.868523446, -1.821756042], [1.369553141, -2.868523446, -1.8217560& +&42], [-1.369553141, -2.868523446, -1.821756042], [1.655722102, 3.039467502, -0.452202901], [-1.655722102, 3.039467502, -& +&0.452202901], [1.655722102, -3.039467502, -0.452202901], [-1.655722102, -3.039467502, -0.452202901], [1.655722102, 0.0, & +&-3.491670403], [-1.655722102, 0.0, -3.491670403], [0.0, 1.655722102, -3.491670403], [0.0, -1.655722102, -3.491670403], [& +&0.0, 3.039467502, -2.107925002], [0.0, -3.039467502, -2.107925002], [4.5171264, 4.227632581, -0.709185361], [4.5171264, & +&-4.234861518, -0.709185361], [4.5171264, -0.003614469, -4.94043241], [6.960038023, 2.439297154, -3.152096984], [2.074214& +&777, 2.439297154, -3.152096984], [6.960038023, -2.446526092, -3.152096984], [2.074214777, -2.446526092, -3.152096984], [& +&5.300396386, 0.779655517, -4.792863587], [3.733856414, 0.779655517, -4.792863587], [5.300396386, -0.786884455, -4.792863& +&587], [3.733856414, -0.786884455, -4.792863587], [5.300396386, 4.080063757, 0.074084625], [3.733856414, 4.080063757, 0.0& +&74084625], [5.300396386, -4.087292695, 0.074084625], [3.733856414, -4.087292695, 0.074084625], [5.300396386, 4.080063757& +&, -1.492455347], [3.733856414, 4.080063757, -1.492455347], [5.300396386, -4.087292695, -1.492455347], [3.733856414, -4.0& +&87292695, -1.492455347], [1.595784376, 2.917727555, -1.622954015], [1.595784376, -2.924956493, -1.622954015], [1.5957843& +&76, 0.910154185, -3.630527385], [1.595784376, -0.917383123, -3.630527385], [5.430895054, 2.917727555, -3.630527385], [3.& +&603357746, 2.917727555, -3.630527385], [5.430895054, -2.924956493, -3.630527385], [3.603357746, -2.924956493, -3.6305273& +&85], [6.191386315, 1.670645446, -4.215915899], [2.842866485, 1.670645446, -4.215915899], [6.191386315, -1.677874384, -4.& +&215915899], [2.842866485, -1.677874384, -4.215915899], [6.191386315, 3.503116069, 0.965074554], [2.842866485, 3.50311606& +&9, 0.965074554], [6.191386315, -3.510345007, 0.965074554], [2.842866485, -3.510345007, 0.965074554], [6.191386315, 3.503& +&116069, -2.383445276], [2.842866485, 3.503116069, -2.383445276], [6.191386315, -3.510345007, -2.383445276], [2.842866485& +&, -3.510345007, -2.383445276], [6.541223942, 3.712092831, -0.709185361], [2.493028858, 3.712092831, -0.709185361], [6.54& +&1223942, -3.719321768, -0.709185361], [2.493028858, -3.719321768, -0.709185361], [6.541223942, -0.003614469, -4.42489266& +&], [2.493028858, -0.003614469, -4.42489266], [4.5171264, 2.020483073, -4.42489266], [4.5171264, -2.027712011, -4.4248926& +&6], [4.5171264, 3.712092831, 1.314912181], [4.5171264, -3.719321768, 1.314912181], [4.5171264, 3.712092831, -2.733282903& +&], [4.5171264, -3.719321768, -2.733282903], [-4.5171264, 4.234861518, -0.709185361], [-4.5171264, -4.227632581, -0.70918& +&5361], [-4.5171264, 0.003614469, -4.94043241], [-2.074214777, 2.446526092, -3.152096984], [-6.960038023, 2.446526092, -3& +&.152096984], [-2.074214777, -2.439297154, -3.152096984], [-6.960038023, -2.439297154, -3.152096984], [-3.733856414, 0.78& +&6884455, -4.792863587], [-5.300396386, 0.786884455, -4.792863587], [-3.733856414, -0.779655517, -4.792863587], [-5.30039& +&6386, -0.779655517, -4.792863587], [-3.733856414, 4.087292695, 0.074084625], [-5.300396386, 4.087292695, 0.074084625], [& +&-3.733856414, -4.080063757, 0.074084625], [-5.300396386, -4.080063757, 0.074084625], [-3.733856414, 4.087292695, -1.4924& +&55347], [-5.300396386, 4.087292695, -1.492455347], [-3.733856414, -4.080063757, -1.492455347], [-5.300396386, -4.0800637& +&57, -1.492455347], [-1.595784376, 2.924956493, -1.622954015], [-1.595784376, -2.917727555, -1.622954015], [-1.595784376,& +& 0.917383123, -3.630527385], [-1.595784376, -0.910154185, -3.630527385], [-3.603357746, 2.924956493, -3.630527385], [-5.& +&430895054, 2.924956493, -3.630527385], [-3.603357746, -2.917727555, -3.630527385], [-5.430895054, -2.917727555, -3.63052& +&7385], [-2.842866485, 1.677874384, -4.215915899], [-6.191386315, 1.677874384, -4.215915899], [-2.842866485, -1.670645446& +&, -4.215915899], [-6.191386315, -1.670645446, -4.215915899], [-2.842866485, 3.510345007, 0.965074554], [-6.191386315, 3.& +&510345007, 0.965074554], [-2.842866485, -3.503116069, 0.965074554], [-6.191386315, -3.503116069, 0.965074554], [-2.84286& +&6485, 3.510345007, -2.383445276], [-6.191386315, 3.510345007, -2.383445276], [-2.842866485, -3.503116069, -2.383445276],& +& [-6.191386315, -3.503116069, -2.383445276], [-2.493028858, 3.719321768, -0.709185361], [-6.541223942, 3.719321768, -0.7& +&09185361], [-2.493028858, -3.712092831, -0.709185361], [-6.541223942, -3.712092831, -0.709185361], [-2.493028858, 0.0036& +&14469, -4.42489266], [-6.541223942, 0.003614469, -4.42489266], [-4.5171264, 2.027712011, -4.42489266], [-4.5171264, -2.0& +&20483073, -4.42489266], [-4.5171264, 3.719321768, 1.314912181], [-4.5171264, -3.712092831, 1.314912181], [-4.5171264, 3.& +&719321768, -2.733282903], [-4.5171264, -3.712092831, -2.733282903], [2.247480745, 4.230230786, 1.042541662], [2.24748074& +&5, -4.232263313, 1.042541662], [2.247480745, -0.001016264, 5.273788712], [4.690392368, 2.441895359, 3.485453285], [-0.19& +&5430877, 2.441895359, 3.485453285], [4.690392368, -2.443927887, 3.485453285], [-0.195430877, -2.443927887, 3.485453285],& +& [3.030750731, 0.782253722, 5.126219888], [1.46421076, 0.782253722, 5.126219888], [3.030750731, 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-0.016260409, -0.005292923, 0.009201054, -0.001098157, 0.007847102, 0.006992519, 0.00923458& +&1, 0.008761368, 0.011318959, -0.004315649, -0.00049338, -0.011792821, -0.006080517, -0.009730743, 0.005465661, -0.025695& +&, 0.00022642, 0.000591078, 0.011062114, 0.001400346, 0.013779256, 0.002666113, 0.005608028, 0.003780505, 0.008861579, -0& +&.002864265, 0.00402412, -0.023878306, -0.006827924, -0.006673918, 0.009596384, -0.012127837, 0.000367218, 0.005854688, 0& +&.005061357, 0.011643122, 0.012602755, 0.006361575, 0.001513906, -0.016236632, -0.005312169, 0.009196931, -0.001111165, 0& +&.007828792, 0.008761714, 0.011316398, 0.006986505, 0.009226181, -0.004333621, -0.000510926, -0.011815227, -0.006100619, & +&-0.009752388, 0.005445605, -0.025731732, 0.000209754, 0.001395214, 0.013764484, 0.000581189, 0.011043009, 0.002654021, 0& +&.005594029, 0.003771775, 0.008848046, -0.002880133, 0.004006997, -0.023907845, -0.006848038, -0.006692703, 0.009571533, & +&-0.012150997, 0.000348727, 0.005834439, 0.005057295, 0.011632394, 0.012576153, 0.006351349, 0.001498897, -0.016260409, 0& +&.008501683, 0.013452688, 0.011516089, 0.011566031, 0.013170482, 0.013553516, 0.013162102, 0.01341449, 0.009799922, 0.009& +&367106, 0.007409444, 0.006741679, 0.009657724, 0.008749616, 0.006183772, 0.00395484, 0.010834939, 0.012814139, 0.0115707& +&88, 0.012731276, 0.012139708, 0.01208748, 0.012560994, 0.012904357, 0.010887897, 0.010377409, 0.005308154, 0.003724642, & +&0.010074834, 0.0107088, 0.008686796, 0.007346665, 0.007055058, 0.012478126, 0.013431239, 0.009491142, 0.012912716, 0.011& +&154803, 0.004329641, 0.008510798, 0.013444173, 0.011520351, 0.011551722, 0.013156062, 0.013405062, 0.013161432, 0.013542& +&618, 0.00980819, 0.009368188, 0.007429404, 0.00675182, 0.009673966, 0.008732792, 0.00622789, 0.003945086, 0.011570061, 0& +&.012708955, 0.010822495, 0.012780746, 0.012139346, 0.01208143, 0.012558924, 0.012892936, 0.010894748, 0.010370501, 0.005& +&350541, 0.003737361, 0.01008472, 0.010679562, 0.008707012, 0.007342795, 0.007089118, 0.012471292, 0.013414613, 0.0094909& +&51, 0.012907412, 0.011154825, 0.004360907, 0.008501683, 0.013452688, 0.011566031, 0.011516089, 0.01341449, 0.013162102, & +&0.013553516, 0.013170482, 0.009367106, 0.009799922, 0.006741679, 0.007409444, 0.008749616, 0.009657724, 0.00395484, 0.00& +&6183772, 0.012731276, 0.011570788, 0.012814139, 0.010834939, 0.01208748, 0.012139708, 0.012904357, 0.012560994, 0.010377& +&409, 0.010887897, 0.003724642, 0.005308154, 0.0107088, 0.010074834, 0.007346665, 0.008686796, 0.007055058, 0.013431239, & +&0.012478126, 0.009491142, 0.012912716, 0.011154803, 0.004329641, 0.008510798, 0.013444173, 0.011551722, 0.011520351, 0.0& +&13542618, 0.013161432, 0.013405062, 0.013156062, 0.009368188, 0.00980819, 0.00675182, 0.007429404, 0.008732792, 0.009673& +&966, 0.003945086, 0.00622789, 0.012780746, 0.010822495, 0.012708955, 0.011570061, 0.01208143, 0.012139346, 0.012892936, & +&0.012558924, 0.010370501, 0.010894748, 0.003737361, 0.005350541, 0.010679562, 0.01008472, 0.007342795, 0.008707012, 0.00& +&7089118, 0.013414613, 0.012471292, 0.009490951, 0.012907412, 0.011154825, 0.004360907, 0.007634324, 0.006609375, 0.00935& +&0244, 0.005502267, 0.006549975, 0.00499341, 0.007790615, 0.006457239, 0.007631501, 0.006211946, 0.008580662, 0.007350275& +&, 0.008282996, 0.008359418, 0.00183227, 0.009334794, 0.004391314, 0.006956126, 0.000269082, 0.008730671, 0.003546424, 0.& +&008859049, 0.007486177, 0.008785287, 0.006087903, 0.007150308, 0.00344361, 0.009232767, 0.006664105, 0.009122297, 0.0029& +&69105, 0.008813068, 0.005278359, 0.008806304, 0.00077556, 0.0078596, 0.004050197, 0.007817456, -0.000345825, 0.007918, 0& +&.005332797, 0.008345592, 0.007602608, 0.006622582, 0.009350212, 0.005479193, 0.007799799, 0.006461616, 0.006571115, 0.00& +&5012487, 0.007597957, 0.006166485, 0.008559242, 0.007320509, 0.008295568, 0.008341159, 0.001751102, 0.009327869, 0.00434& +&8374, 0.008743635, 0.00352987, 0.006988055, 0.000278956, 0.008853031, 0.007472841, 0.008790206, 0.006079835, 0.007114325& +&, 0.003370227, 0.009221934, 0.006637291, 0.009128225, 0.002928174, 0.008793765, 0.005231647, 0.008802941, 0.000697141, 0& +&.007877761, 0.004055285, 0.007841621, -0.000379546, 0.007916016, 0.005276146, 0.008328796, 0.013096473, 0.00989873, 0.01& +&2303966, 0.012309099, 0.011130316, 0.011131984, 0.008418268, 0.008440786, 0.013305281, 0.01330657, 0.012575949, 0.012577& +&008, 0.01209681, 0.012103929, 0.011226874, 0.011233717, 0.013128067, 0.013129604, 0.009686088, 0.009684683, 0.010369355,& +& 0.01037701, 0.011980699, 0.011983866, 0.010738932, 0.010750039, 0.013127572, 0.013130634, 0.01147214, 0.011473895, 0.01& +&039562, 0.010409717, 0.012578585, 0.012582352, 0.01256544, 0.013504524, 0.011451028, 0.009394919, 0.009400556, 0.0075228& +&6, 0.00754023, 0.007634324, 0.006609375, 0.005502267, 0.009350244, 0.006457239, 0.007790615, 0.00499341, 0.006549975, 0.& +&006211946, 0.007631501, 0.007350275, 0.008580662, 0.008282996, 0.00183227, 0.008359418, 0.004391314, 0.009334794, 0.0035& +&46424, 0.008730671, 0.000269082, 0.006956126, 0.007486177, 0.008859049, 0.006087903, 0.008785287, 0.00344361, 0.00715030& +&8, 0.006664105, 0.009232767, 0.002969105, 0.009122297, 0.005278359, 0.008813068, 0.00077556, 0.008806304, 0.004050197, 0& +&.0078596, -0.000345825, 0.007817456, 0.007918, 0.005332797, 0.008345592, 0.007602608, 0.006622582, 0.005479193, 0.009350& +&212, 0.005012487, 0.006571115, 0.006461616, 0.007799799, 0.006166485, 0.007597957, 0.007320509, 0.008559242, 0.008295568& +&, 0.001751102, 0.008341159, 0.004348374, 0.009327869, 0.000278956, 0.006988055, 0.00352987, 0.008743635, 0.007472841, 0.& +&008853031, 0.006079835, 0.008790206, 0.003370227, 0.007114325, 0.006637291, 0.009221934, 0.002928174, 0.009128225, 0.005& +&231647, 0.008793765, 0.000697141, 0.008802941, 0.004055285, 0.007877761, -0.000379546, 0.007841621, 0.007916016, 0.00527& +&6146, 0.008328796, 0.013096473, 0.00989873, 0.012309099, 0.012303966, 0.011131984, 0.011130316, 0.008440786, 0.008418268& +&, 0.01330657, 0.013305281, 0.012577008, 0.012575949, 0.012103929, 0.01209681, 0.011233717, 0.011226874, 0.013129604, 0.0& +&13128067, 0.009684683, 0.009686088, 0.01037701, 0.010369355, 0.011983866, 0.011980699, 0.010750039, 0.010738932, 0.01313& +&0634, 0.013127572, 0.011473895, 0.01147214, 0.010409717, 0.01039562, 0.012582352, 0.012578585, 0.01256544, 0.013504524, & +&0.011451028, 0.009400556, 0.009394919, 0.00754023, 0.00752286 /) diff --git a/DB/xtb/dichloroethane.fh b/DB/xtb/dichloroethane.fh new file mode 100644 index 0000000..21cc465 --- /dev/null +++ b/DB/xtb/dichloroethane.fh @@ -0,0 +1,315 @@ +!>COSMO file for dichloroethane from xtb +real(wp), parameter :: area_dichloroethane_xtb = 197.4886222976596, volume_dichloroethane_xtb = 0, energy_dichloroethane& +&_xtb = -15.4200413598 +integer, parameter, dimension(8) :: aid_dichloroethane_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8 /) +real(wp), parameter, dimension(8,3) :: axyz_dichloroethane_xtb = reshape(btoa*(/ [3.21752404871071, -0.3357726700675, -2& +&.40844272386741], [-3.21752404871071, 0.3357726700675, -2.40844272386741], [1.26294322366977, 0.64499844164648, 0.267871& +&80624684], [-1.26294322366977, -0.64499844164648, 0.26787180624684], [1.10206888273697, 2.69788957436528, 0.164632617468& +&84], [2.29245101119828, 0.1026955673189, 1.97543306075804], [-2.29245101119828, -0.1026955673189, 1.97543306075804], [-1& +&.10206888273697, -2.69788957436528, 0.16463261746884] /), shape(axyz_dichloroethane_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(8) :: aelement_dichloroethane_xtb = (/ 'cl', 'cl', 'c', 'c', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(424) :: sid_dichloroethane_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & +&1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & +&1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & +&2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & +&2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, & +&3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, & +&3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, & +&4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, & +&5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, & +&6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, & +&7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, & +&8, 8, 8, 8, 8, 8 /) +real(wp), parameter, dimension(424,3) :: sxyz_dichloroethane_xtb = reshape(btoa*(/ [7.724471378, -0.33577267, -2.4084427& +&24], [3.217524049, 4.171174659, -2.408442724], [3.217524049, -4.842719999, -2.408442724], [3.217524049, -0.33577267, -6.& +&915390053], [5.819611302, 2.266314584, 0.19364453], [5.819611302, -2.937859924, 0.19364453], [5.819611302, 2.266314584, & +&-5.010529977], [0.615436795, 2.266314584, -5.010529977], [5.819611302, -2.937859924, -5.010529977], [0.615436795, -2.937& +&859924, -5.010529977], [4.051830467, -1.170079088, 1.941320468], [4.051830467, 0.498533748, -6.758205916], [2.38321763, & +&0.498533748, -6.758205916], [4.051830467, -1.170079088, -6.758205916], [2.38321763, -1.170079088, -6.758205916], [4.0518& +&30467, 4.013990522, -1.574136306], [2.38321763, 4.013990522, -1.574136306], [4.051830467, -4.685535862, -1.574136306], [& +&2.38321763, -4.685535862, -1.574136306], [4.051830467, 4.013990522, -3.242749142], [2.38321763, 4.013990522, -3.24274914& +&2], [4.051830467, -4.685535862, -3.242749142], [2.38321763, -4.685535862, -3.242749142], [7.567287241, 0.498533748, -1.5& +&74136306], [7.567287241, -1.170079088, -1.574136306], [7.567287241, 0.498533748, -3.242749142], [7.567287241, -1.1700790& +&88, -3.242749142], [6.329215349, 2.77591863, -1.435134584], [6.329215349, -3.44746397, -1.435134584], [6.329215349, 2.77& +&591863, -3.381750864], [0.105832749, 2.77591863, -3.381750864], [6.329215349, -3.44746397, -3.381750864], [0.105832749, & +&-3.44746397, -3.381750864], [6.329215349, 0.63753547, 0.703248576], [6.329215349, -1.30908081, 0.703248576], [6.32921534& +&9, 0.63753547, -5.520134024], [0.105832749, 0.63753547, -5.520134024], [6.329215349, -1.30908081, -5.520134024], [0.1058& +&32749, -1.30908081, -5.520134024], [4.190832188, 2.77591863, 0.703248576], [4.190832188, -3.44746397, 0.703248576], [2.2& +&44215909, -3.44746397, 0.703248576], [4.190832188, 2.77591863, 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[-2.292451011, -1.196434881, & +&3.983248922], [-2.292451011, 1.905120294, 3.069172374], [-1.102068883, -4.984281977, 0.164632617], [0.217980386, -4.0179& +&38844, 1.484681887], [-2.422118152, -4.017938844, 1.484681887], [0.217980386, -4.017938844, -1.155416652], [-2.422118152& +&, -4.017938844, -1.155416652], [-0.6788219, -4.904541836, 0.5878796], [-1.525315865, -4.904541836, 0.5878796], [-0.67882& +&19, -4.904541836, -0.258614365], [-1.525315865, -4.904541836, -0.258614365], [0.476504557, -4.276463014, 0.658395729], [& +&-2.680642322, -4.276463014, 0.658395729], [0.476504557, -4.276463014, -0.329130494], [-2.680642322, -4.276463014, -0.329& +&130494], [-0.608305771, -4.276463014, 1.743206057], [-1.595831994, -4.276463014, 1.743206057], [-0.608305771, -4.2764630& +&14, -1.413940822], [-1.595831994, -4.276463014, -1.413940822], [-0.197367478, -3.602590979, 2.059526006], [-2.006770288,& +& -3.602590979, 2.059526006], [-0.197367478, -3.602590979, -1.730260771], [-0.197367478, -4.592782963, 1.069334023], [-2.& +&006770288, -4.592782963, 1.069334023], [-0.197367478, -4.592782963, -0.740068788], [-2.006770288, -4.592782963, -0.74006& +&8788], [0.792824506, -3.602590979, 1.069334023], [-2.996962272, -3.602590979, 1.069334023], [0.792824506, -3.602590979, & +&-0.740068788], [-0.00832957, -4.705705436, 0.164632617], [-2.195808196, -4.705705436, 0.164632617], [0.905746979, -3.791& +&628888, 0.164632617], [-3.109884744, -3.791628888, 0.164632617], [-1.102068883, -3.791628888, 2.172448479], [-1.10206888& +&3, -3.791628888, -1.843183244], [-1.102068883, -4.705705436, 1.258371931], [-1.102068883, -4.705705436, -0.929106696] /)& +&, shape(sxyz_dichloroethane_xtb),order=(/2,1/)) +real(wp), parameter, dimension(424) :: sarea_dichloroethane_xtb = (/ 0.273640133, 0.273640133, 0.273640133, 0.273640133,& +& 0.700044481, 0.700044481, 0.700044481, 0.700044481, 0.700044481, 0.700044481, 0.586965023, 0.586965023, 0.586965023, 0.& +&586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586& +&965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700& +&351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351& +&, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0& +&.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.68& +&5872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.69298& +&6583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.69298658& +&3, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.273640133, 0.273640133, 0.273640133, 0.273640133, 0.700044481, & +&0.700044481, 0.700044481, 0.700044481, 0.700044481, 0.700044481, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.5& +&86965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.5869& +&65023, 0.586965023, 0.586965023, 0.586965023, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.7107003& +&51, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351,& +& 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.& +&685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685& +&872655, 0.685872655, 0.685872655, 0.685872655, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986& +&583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583& +&, 0.692986583, 0.692986583, 0.692986583, 0.241185721, 0.241185721, 0.241185721, 0.241185721, 0.617017436, 0.617017436, 0& +&.617017436, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.51& +&7349488, 0.517349488, 0.517349488, 0.517349488, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.62640& +&9493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.60452642& +&5, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, & +&0.604526425, 0.604526425, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.6& +&10796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.241185721, 0.241185721, 0.241185721, 0.2411& +&85721, 0.617017436, 0.617017436, 0.617017436, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.5173494& +&88, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.626409493, 0.626409493, 0.626409493,& +& 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.& +&626409493, 0.626409493, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604& +&526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796& +&623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.070423299& +&, 0.180161591, 0.180161591, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0& +&.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.17& +&6514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.17834& +&5189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.070423299, 0.07042329& +&9, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, & +&0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.1& +&76514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.1783& +&45189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.070423299, 0.0704232& +&99, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761,& +& 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.& +&176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178& +&345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.180161591, 0.180161& +&591, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957& +&, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0& +&.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.17& +&8345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189 /) +real(wp), parameter, dimension(424) :: su_dichloroethane_xtb = (/ -0.002992212, -0.001996528, -0.002946111, -0.003261938& +&, -0.002367066, -0.002705789, -0.00308763, -0.00377613, -0.003222928, -0.003537605, -0.000301205, -0.003230492, -0.00309& +&8858, -0.003280655, -0.003212646, -0.002152525, -0.001447002, -0.002886942, -0.002450191, -0.00257729, -0.002117513, -0.& +&003040942, -0.002958521, -0.002860408, -0.002905933, -0.003101306, -0.003074351, -0.002680041, -0.002951264, -0.00283927& +&7, -0.002626776, -0.003011512, -0.002984133, -0.002184967, -0.002272934, -0.003059208, -0.003848603, -0.003021395, -0.00& +&37666, -0.000274419, -0.001946003, -0.001366675, -0.00305365, -0.003146219, -0.003099812, -0.003086302, -0.001288197, -0& +&.001668637, -0.003127057, -0.003351993, -0.00313675, -0.003331684, -0.002333589, -0.0028384, -0.001599221, -0.002982781,& +& -0.002896911, -0.003125006, -0.003094207, -0.002711193, -0.002943167, -0.003089944, -0.003138527, -0.001853816, -0.0026& +&57277, -0.001871823, -0.002872789, -0.002345182, -0.002839499, -0.002950901, -0.001511311, -0.003127046, -0.003392831, -& +&0.002665868, -0.003107038, -0.001005882, -0.002989219, -0.003078044, -0.000173026, -0.00217395, -0.002857345, -0.0030813& +&89, -0.002992212, -0.002946111, -0.001996528, -0.003261938, -0.002705789, -0.002367066, -0.003537605, -0.003222928, -0.0& +&0377613, -0.00308763, -0.000301205, -0.003212646, -0.003280655, -0.003098858, -0.003230492, -0.002450191, -0.002886942, & +&-0.001447002, -0.002152525, -0.002958521, -0.003040942, -0.002117513, -0.00257729, -0.002905933, -0.002860408, -0.003074& +&351, -0.003101306, -0.002951264, -0.002680041, -0.002984133, -0.003011512, -0.002626776, -0.002839277, -0.002272934, -0.& +&002184967, -0.0037666, -0.003021395, -0.003848603, -0.003059208, -0.001366675, -0.001946003, -0.000274419, -0.003086302,& +& -0.003099812, -0.003146219, -0.00305365, -0.001668637, -0.001288197, -0.003331684, -0.00313675, -0.003351993, -0.003127& +&057, -0.001599221, -0.0028384, -0.002333589, -0.003094207, -0.003125006, -0.002896911, -0.002982781, -0.002943167, -0.00& +&2711193, -0.001853816, -0.003138527, -0.003089944, -0.002345182, -0.002872789, -0.001871823, -0.002657277, -0.002950901,& +& -0.002839499, -0.001511311, -0.003392831, -0.003127046, -0.002665868, -0.003107038, -0.001005882, -0.003078044, -0.0029& +&89219, -0.00217395, -0.000173026, -0.003081389, -0.002857345, 2.161e-06, 0.001736794, 0.001094498, 0.004977361, 0.004511& +&607, 0.004174011, 0.002886755, 0.004661966, 0.005287431, 0.003661368, 0.004877148, 0.003131465, 0.002740618, 0.002524194& +&, 0.001991308, 0.001434297, 0.000161836, 0.002570728, 0.001492081, 0.002900484, 0.003413183, 0.002070092, 0.002314152, 0& +&.000887671, 0.004020013, 0.000264395, 0.002145449, 0.004682131, 0.004494352, 0.00420434, 0.001187577, 0.00096664, 0.0018& +&59349, 0.004738494, 0.004668828, 0.002368823, 0.000565299, 0.004200545, 0.004065208, 0.003708107, 0.002605397, 0.0020124& +&84, 0.003327793, 0.000128572, 0.002724253, 0.002975714, 0.002614267, 0.000211815, 0.00164016, 0.002992774, 0.003467608, & +&0.003377518, 0.00476694, 0.004271032, 2.613e-05, 0.004149718, 0.003386876, 0.001901632, 2.161e-06, 0.001094498, 0.001736& +&794, 0.004977361, 0.002886755, 0.004174011, 0.004511607, 0.004877148, 0.003661368, 0.005287431, 0.004661966, 0.002524194& +&, 0.002740618, 0.003131465, 0.000161836, 0.001434297, 0.001991308, 0.001492081, 0.002570728, 0.002070092, 0.003413183, 0& +&.002900484, 0.000887671, 0.002314152, 0.002145449, 0.000264395, 0.004020013, 0.001187577, 0.00420434, 0.004494352, 0.004& +&682131, 0.001859349, 0.00096664, 0.000565299, 0.002368823, 0.004668828, 0.004738494, 0.003708107, 0.004065208, 0.0042005& +&45, 0.002012484, 0.002605397, 0.002724253, 0.000128572, 0.003327793, 0.000211815, 0.002614267, 0.002975714, 0.00164016, & +&0.003467608, 0.002992774, 0.003377518, 0.004271032, 0.00476694, 2.613e-05, 0.003386876, 0.004149718, 0.001901632, 0.0057& +&21995, 0.00235843, 0.003982816, 0.003083391, 0.004315957, 0.005771739, 0.005631683, 0.005683162, 0.005612457, 0.00409372& +&, 0.005403559, 0.004341551, 0.005664325, 0.004341643, 0.004764459, 0.004936822, 0.005113765, 0.000248509, 0.000843041, 0& +&.00159855, 0.005572309, 0.005587086, 0.005439724, 0.005564745, 0.000182333, 0.001514548, 0.001955071, 0.005503829, 0.005& +&661924, 0.001030771, 0.003128621, 0.001364734, 0.00260635, 0.005726938, 0.005631446, 0.002511367, 3.8875e-05, 0.00650022& +&6, 0.004682689, 0.006369012, 0.006471303, 0.005492458, 0.006364018, 0.006189914, 0.002567828, 0.003936033, 0.005243176, & +&0.000439667, 0.005574953, 0.006317849, 0.006420562, 0.002609128, 9.5006e-05, 0.006473062, 0.005461869, 0.006254766, 0.00& +&0931799, 0.006402099, 0.00434808, 0.000206885, 0.005779348, 0.004843007, 0.006360283, 0.002101235, 0.000221921, 0.003606& +&995, 0.006340416, 0.002575502, 0.006164282, 0.004453876, 0.00649045, 0.005013688, 0.002511367, 3.8875e-05, 0.006500226, & +&0.006369012, 0.004682689, 0.006189914, 0.006364018, 0.005492458, 0.006471303, 0.002567828, 0.005243176, 0.003936033, 0.0& +&05574953, 0.000439667, 0.006420562, 0.006317849, 0.005461869, 0.006473062, 9.5006e-05, 0.002609128, 0.00434808, 0.006402& +&099, 0.000931799, 0.006254766, 0.005779348, 0.000206885, 0.006360283, 0.004843007, 0.002101235, 0.003606995, 0.000221921& +&, 0.002575502, 0.006340416, 0.006164282, 0.00649045, 0.004453876, 0.005013688, 0.005721995, 0.003982816, 0.00235843, 0.0& +&04315957, 0.003083391, 0.005631683, 0.005771739, 0.005612457, 0.005683162, 0.005403559, 0.00409372, 0.005664325, 0.00434& +&1551, 0.004764459, 0.004341643, 0.005113765, 0.004936822, 0.000843041, 0.000248509, 0.00159855, 0.005587086, 0.005572309& +&, 0.005564745, 0.005439724, 0.001514548, 0.000182333, 0.001955071, 0.005661924, 0.005503829, 0.003128621, 0.001030771, 0& +&.001364734, 0.00260635, 0.005726938, 0.005631446 /) +real(wp), parameter, dimension(424) :: spot_dichloroethane_xtb = (/ -0.034530489, -0.008089365, -0.025178168, -0.0549571& +&46, 0.003395917, -0.010364386, -0.043123402, -0.05623502, -0.045977293, -0.050856612, 0.070261305, -0.052795512, -0.0564& +&21519, -0.053141256, -0.056234059, -0.000965264, 0.022445596, -0.021110773, -0.01061749, -0.024420915, -0.019452851, -0.& +&034433836, -0.030124842, -0.02810159, -0.03000152, -0.037921494, -0.039200431, -0.018615764, -0.027679464, -0.033893656,& +& -0.040450256, -0.039185337, -0.030500382, 0.001869967, -0.003532993, -0.046965177, -0.069277281, -0.047869458, -0.06497& +&1116, 0.04200223, 0.008342949, 0.038100994, -0.04494953, -0.04801431, -0.047605584, -0.048606187, 0.036760762, 0.0174032& +&39, -0.048982424, -0.057593053, -0.050266463, -0.055983895, 0.002645157, -0.016259528, 0.021837042, -0.036037131, -0.037& +&026226, -0.041595168, -0.038497481, -0.016565909, -0.022312511, -0.040920974, -0.043221382, -0.059740593, -0.021783617, & +&0.001724989, -0.032038727, -0.012869933, -0.03087406, -0.035118494, 0.027834088, -0.050680053, -0.061363377, -0.01730399& +&3, -0.044132978, 0.051856907, -0.051585898, -0.052256133, 0.047065253, 0.000890864, -0.037144834, -0.041912904, -0.03453& +&0489, -0.025178168, -0.008089365, -0.054957146, -0.010364386, 0.003395917, -0.050856612, -0.045977293, -0.05623502, -0.0& +&43123402, 0.070261305, -0.056234059, -0.053141256, -0.056421519, -0.052795512, -0.01061749, -0.021110773, 0.022445596, -& +&0.000965264, -0.030124842, -0.034433836, -0.019452851, -0.024420915, -0.03000152, -0.02810159, -0.039200431, -0.03792149& +&4, -0.027679464, -0.018615764, -0.030500382, -0.039185337, -0.040450256, -0.033893656, -0.003532993, 0.001869967, -0.064& +&971116, -0.047869458, -0.069277281, -0.046965177, 0.038100994, 0.008342949, 0.04200223, -0.048606187, -0.047605584, -0.0& +&4801431, -0.04494953, 0.017403239, 0.036760762, -0.055983895, -0.050266463, -0.057593053, -0.048982424, 0.021837042, -0.& +&016259528, 0.002645157, -0.038497481, -0.041595168, -0.037026226, -0.036037131, -0.022312511, -0.016565909, -0.059740593& +&, -0.043221382, -0.040920974, -0.012869933, -0.032038727, 0.001724989, -0.021783617, -0.035118494, -0.03087406, 0.027834& +&088, -0.061363377, -0.050680053, -0.017303993, -0.044132978, 0.051856907, -0.052256133, -0.051585898, 0.000890864, 0.047& +&065253, -0.041912904, -0.037144834, -0.00534804, 0.066707431, 0.053401029, 0.099556293, 0.065266039, 0.08130747, 0.07156& +&8866, 0.093657974, 0.095585053, 0.103213613, 0.104674506, 0.067802787, 0.072564726, 0.049380028, 0.049819595, 0.05414214& +&5, 0.009135069, 0.023186264, 0.016808021, 0.044214322, 0.058027596, 0.025515777, 0.01331687, 0.015711777, 0.074018534, 0& +&.117335215, 0.082315123, 0.075741424, 0.0799563, 0.086679601, 0.103234198, -0.013079414, -0.009315651, 0.081897501, 0.09& +&1075012, 0.09846272, 0.117120952, 0.064439248, 0.073040848, 0.056046098, 0.018102994, 0.022597415, 0.047915932, 0.086103& +&213, 0.045660826, 0.045641714, 0.054202465, 0.008053139, 0.015983443, 0.095615244, 0.113629618, 0.053990052, 0.084862317& +&, 0.101466515, -0.043280464, 0.07554999, 0.082463645, 0.024547969, -0.00534804, 0.053401029, 0.066707431, 0.099556293, 0& +&.071568866, 0.08130747, 0.065266039, 0.104674506, 0.103213613, 0.095585053, 0.093657974, 0.049380028, 0.072564726, 0.067& +&802787, 0.009135069, 0.054142145, 0.049819595, 0.016808021, 0.023186264, 0.025515777, 0.058027596, 0.044214322, 0.015711& +&777, 0.01331687, 0.082315123, 0.117335215, 0.074018534, 0.103234198, 0.086679601, 0.0799563, 0.075741424, -0.009315651, & +&-0.013079414, 0.117120952, 0.09846272, 0.091075012, 0.081897501, 0.056046098, 0.073040848, 0.064439248, 0.022597415, 0.0& +&18102994, 0.045660826, 0.086103213, 0.047915932, 0.008053139, 0.054202465, 0.045641714, 0.015983443, 0.113629618, 0.0956& +&15244, 0.053990052, 0.101466515, 0.084862317, -0.043280464, 0.082463645, 0.07554999, 0.024547969, 0.06144791, 0.08167331& +&7, 0.083815338, 0.037126353, 0.037218397, 0.066595417, 0.066787663, 0.055961258, 0.055937203, 0.067429558, 0.068870878, & +&0.051998864, 0.052139549, 0.084195487, 0.084872791, 0.036785824, 0.036823505, 0.095651863, 0.097103396, 0.024582294, 0.0& +&73123582, 0.073964055, 0.048189849, 0.048010434, 0.076662493, 0.080581502, 0.040172378, 0.060743189, 0.061027388, 0.0584& +&55629, 0.060307643, 0.095424525, 0.025653691, 0.0756952, 0.046590043, 0.065651965, 0.090956208, 0.105672036, 0.093906093& +&, 0.085820561, 0.101999235, 0.111435967, 0.100315932, 0.110035843, 0.087885271, 0.074415555, 0.070951201, 0.088667801, 0& +&.074836884, 0.089484316, 0.086851752, 0.104485111, 0.1170056, 0.09563113, 0.109098214, 0.098036525, 0.119628444, 0.09373& +&9135, 0.116732692, 0.101087119, 0.086106882, 0.084127664, 0.077861792, 0.072850586, 0.075321481, 0.064118142, 0.09423345& +&9, 0.120863978, 0.081112413, 0.108145959, 0.10354209, 0.099438353, 0.065651965, 0.090956208, 0.105672036, 0.085820561, 0& +&.093906093, 0.110035843, 0.100315932, 0.111435967, 0.101999235, 0.087885271, 0.070951201, 0.074415555, 0.074836884, 0.08& +&8667801, 0.086851752, 0.089484316, 0.109098214, 0.09563113, 0.1170056, 0.104485111, 0.116732692, 0.093739135, 0.11962844& +&4, 0.098036525, 0.086106882, 0.101087119, 0.077861792, 0.084127664, 0.072850586, 0.064118142, 0.075321481, 0.120863978, & +&0.094233459, 0.081112413, 0.10354209, 0.108145959, 0.099438353, 0.06144791, 0.083815338, 0.081673317, 0.037218397, 0.037& +&126353, 0.066787663, 0.066595417, 0.055937203, 0.055961258, 0.068870878, 0.067429558, 0.052139549, 0.051998864, 0.084872& +&791, 0.084195487, 0.036823505, 0.036785824, 0.097103396, 0.095651863, 0.024582294, 0.073964055, 0.073123582, 0.048010434& +&, 0.048189849, 0.080581502, 0.076662493, 0.040172378, 0.061027388, 0.060743189, 0.060307643, 0.058455629, 0.095424525, 0& +&.025653691, 0.0756952, 0.046590043 /) diff --git a/DB/xtb/diethylether.fh b/DB/xtb/diethylether.fh new file mode 100644 index 0000000..5940c15 --- /dev/null +++ b/DB/xtb/diethylether.fh @@ -0,0 +1,537 @@ +!>COSMO file for diethylether from xtb +real(wp), parameter :: area_diethylether_xtb = 250.2286498045344, volume_diethylether_xtb = 0, energy_diethylether_xtb =& +& -17.7268836025 +integer, parameter, dimension(15) :: aid_diethylether_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15 /) +real(wp), parameter, dimension(15,3) :: axyz_diethylether_xtb = reshape(btoa*(/ [0.0, 0.0, -0.62173093968902], [0.0, 2.2& +&4657514847391, 0.87957839725309], [0.0, -2.24657514847391, 0.87957839725309], [0.0, 4.50749226336242, -0.87355304406579]& +&, [0.0, -4.50749226336242, -0.87355304406579], [-1.68150367634266, 2.26824210022207, 2.11055027200557], [1.6815036763426& +&6, 2.26824210022207, 2.11055027200557], [1.68150367634266, -2.26824210022207, 2.11055027200557], [-1.68150367634266, -2.& +&26824210022207, 2.11055027200557], [0.0, 6.25723944147723, 0.22949408240081], [1.68019112292824, 4.49849880545587, -2.08& +&094174424022], [-1.68019112292824, 4.49849880545587, -2.08094174424022], [0.0, -6.25723944147723, 0.22949408240081], [-1& +&.68019112292824, -4.49849880545587, -2.08094174424022], [1.68019112292824, -4.49849880545587, -2.08094174424022] /), sha& +&pe(axyz_diethylether_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(15) :: aelement_diethylether_xtb = (/ 'o', 'c', 'c', 'c', 'c', 'h', 'h', 'h', 'h'& +&, 'h', 'h', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(737) :: sid_diethylether_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& +& 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,& +& 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,& +& 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3,& +& 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4,& +& 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4,& +& 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5,& +& 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5,& +& 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6,& +& 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7,& +& 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8,& +& 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9,& +& 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 10, 10, 10, 10, 10, 10, 10, 10, 10,& +& 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10,& +& 10, 10, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11,& +& 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12,& +& 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 13, 13, 13, 13,& +& 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13,& +& 13, 13, 13, 13, 13, 13, 13, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14,& +& 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15,& +& 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15,& +& 15 /) +real(wp), parameter, dimension(737,3) :: sxyz_diethylether_xtb = reshape(btoa*(/ [3.461181644, 0.0, -0.62173094], [-3.46& +&1181644, 0.0, -0.62173094], [0.0, 0.0, -4.082912584], [1.998314154, 1.998314154, -2.620045094], [-1.998314154, 1.9983141& +&54, -2.620045094], [1.998314154, -1.998314154, -2.620045094], [-1.998314154, -1.998314154, -2.620045094], [0.640718839, & +&0.640718839, -3.962200534], [-0.640718839, 0.640718839, -3.962200534], [0.640718839, -0.640718839, -3.962200534], [-0.64& +&0718839, -0.640718839, -3.962200534], [3.340469595, 0.640718839, 0.018987899], [-3.340469595, 0.640718839, 0.018987899],& +& [3.340469595, -0.640718839, 0.018987899], [-3.340469595, -0.640718839, 0.018987899], [3.340469595, 0.640718839, -1.2624& +&49779], [-3.340469595, 0.640718839, -1.262449779], [3.340469595, -0.640718839, -1.262449779], [-3.340469595, -0.64071883& +&9, -1.262449779], [2.389672659, 0.747467414, -3.011403599], [-2.389672659, 0.747467414, -3.011403599], [2.389672659, -0.& +&747467414, -3.011403599], [-2.389672659, -0.747467414, -3.011403599], [1.369553141, 1.369553141, -3.490254386], [-1.3695& +&53141, 1.369553141, -3.490254386], [1.369553141, -1.369553141, -3.490254386], [-1.369553141, -1.369553141, -3.490254386]& +&, [2.868523446, 1.369553141, -1.991284081], [-2.868523446, 1.369553141, -1.991284081], [2.868523446, -1.369553141, -1.99& +&1284081], [-2.868523446, -1.369553141, -1.991284081], [3.039467502, 1.655722102, -0.62173094], [-3.039467502, 1.65572210& +&2, -0.62173094], [3.039467502, -1.655722102, -0.62173094], [-3.039467502, -1.655722102, -0.62173094], [1.655722102, 0.0,& +& -3.661198442], [-1.655722102, 0.0, -3.661198442], [3.039467502, 0.0, -2.277453041], [-3.039467502, 0.0, -2.277453041], & +&[0.0, 1.655722102, -3.661198442], [0.0, -1.655722102, -3.661198442], [4.231247049, 2.246575148, 0.879578397], [-4.231247& +&049, 2.246575148, 0.879578397], [0.0, 2.246575148, 5.110825447], [2.442911623, 4.689486771, 3.32249002], [-2.442911623, & +&4.689486771, 3.32249002], [2.442911623, -0.196336475, 3.32249002], [-2.442911623, -0.196336475, 3.32249002], [0.78326998& +&6, 3.029845134, 4.963256623], [-0.783269986, 3.029845134, 4.963256623], [0.783269986, 1.463305163, 4.963256623], [-0.783& +&269986, 1.463305163, 4.963256623], [0.783269986, 1.463305163, -3.204099829], [-0.783269986, 1.463305163, -3.204099829], & +&[4.083678226, 3.029845134, 1.662848383], [-4.083678226, 3.029845134, 1.662848383], [4.083678226, 1.463305163, 1.66284838& +&3], [-4.083678226, 1.463305163, 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0.178345189, 0.178345189, 0.070423299, 0.070& +&423299, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059& +&761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957& +&, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0& +&.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.17& +&8345189, 0.178345189, 0.178345189, 0.178345189 /) +real(wp), parameter, dimension(737) :: su_diethylether_xtb = (/ -0.00873594, -0.00873594, -0.008741844, -0.000909484, -0& +&.000909484, -0.000909484, -0.000909484, -0.008831797, -0.008831797, -0.008831797, -0.008831797, -0.004369984, -0.0043699& +&84, -0.004369984, -0.004369984, -0.008632984, -0.008632984, -0.008632984, -0.008632984, -0.008885717, -0.008885717, -0.0& +&08885717, -0.008885717, -0.009007062, -0.009007062, -0.009007062, -0.009007062, -0.008697247, -0.008697247, -0.008697247& +&, -0.008697247, -3.98e-07, -3.98e-07, -3.98e-07, -3.98e-07, -0.008917643, -0.008917643, -0.00856843, -0.00856843, -0.007& +&510601, -0.007510601, -0.000457252, -0.000457252, 0.001143351, 0.001185568, 0.001185568, -0.000250405, -0.000250405, 0.0& +&0117001, 0.00117001, 0.000941578, 0.000941578, 5.5415e-05, 5.5415e-05, 0.00044212, 0.00044212, -0.000651078, -0.00065107& +&8, 0.000152173, 0.000152173, -0.001923756, -0.001923756, 0.001237109, 0.001237109, 0.000754629, 0.000754629, 0.00063989,& +& 0.00063989, -0.000527246, -0.000527246, 0.001283927, 0.001283927, -6.87e-07, -6.87e-07, 0.001130913, 0.001130913, 0.000& +&469086, 0.000469086, 0.001551816, 0.001551816, 0.000624131, 0.000624131, -0.000449589, -0.000449589, 5.8505e-05, 5.8505e& +&-05, -0.001864305, -0.001864305, 0.00102924, 0.00102924, -0.002161642, -0.002161642, 0.000939544, 0.000939544, 1.3931e-0& +&5, 1.3931e-05, 0.000519227, 0.000519227, -0.001042829, -0.001042829, 0.001149737, 0.000389454, 0.001331244, -0.000457252& +&, -0.000457252, 0.001143351, -0.000250405, -0.000250405, 0.001185568, 0.001185568, 0.000941578, 0.000941578, 0.00117001,& +& 0.00117001, 5.5415e-05, 5.5415e-05, -0.000651078, -0.000651078, 0.00044212, 0.00044212, -0.001923756, -0.001923756, 0.0& +&00152173, 0.000152173, 0.001237109, 0.001237109, 0.00063989, 0.00063989, 0.000754629, 0.000754629, -0.000527246, -0.0005& +&27246, -6.87e-07, -6.87e-07, 0.001283927, 0.001283927, 0.000469086, 0.000469086, 0.001130913, 0.001130913, 0.001551816, & +&0.001551816, -0.000449589, -0.000449589, 0.000624131, 0.000624131, -0.001864305, -0.001864305, 5.8505e-05, 5.8505e-05, -& +&0.002161642, -0.002161642, 0.00102924, 0.00102924, 0.000939544, 0.000939544, 1.3931e-05, 1.3931e-05, 0.000519227, 0.0005& +&19227, -0.001042829, -0.001042829, 0.000389454, 0.001149737, 0.001331244, 0.000381787, 0.000381787, 0.000621706, 0.00043& +&4985, 0.000643978, 0.000643978, 0.000579974, 0.000579974, -0.002103632, -0.002103632, -0.000166008, -0.000166008, 0.0004& +&83103, 0.000483103, 0.000195093, 0.000195093, 0.000379723, 0.000379723, 0.000707528, 0.000707528, 0.0004309, 0.0004309, & +&-0.000196889, -0.000196889, 0.00021353, 0.00021353, -0.000199556, -0.000199556, 0.000836527, 0.000836527, 0.00084345, 0.& +&00084345, -0.002093431, -0.002093431, 1.2159e-05, 1.2159e-05, -0.000234283, -0.000234283, -0.000910173, -0.000910173, -6& +&.2245e-05, -6.2245e-05, 0.000452353, 0.000452353, -0.002358236, -0.002358236, 0.000444099, 0.000444099, 0.000522392, 0.0& +&00522392, -0.000781918, -0.000781918, 0.000305261, 0.000305261, 0.000755418, 0.000755418, 0.000486951, 0.000486951, -8.8& +&867e-05, -8.8867e-05, 7.2512e-05, 7.2512e-05, -0.001360494, -0.001360494, 0.000924911, 0.000924911, 0.000683383, 0.00068& +&3383, -0.001141128, -0.001141128, -7.4857e-05, -7.4857e-05, 8.4286e-05, 8.4286e-05, -0.000565848, -0.000565848, -0.00066& +&2926, -0.000662926, 7.2534e-05, 0.000462864, -0.000937593, -0.000361998, 0.000312657, 0.000381787, 0.000381787, 0.000621& +&706, 0.000434985, 0.000643978, 0.000643978, -0.002103632, -0.002103632, 0.000579974, 0.000579974, -0.000166008, -0.00016& +&6008, 0.000195093, 0.000195093, 0.000483103, 0.000483103, 0.000379723, 0.000379723, 0.000707528, 0.000707528, -0.0001968& +&89, -0.000196889, 0.0004309, 0.0004309, -0.000199556, -0.000199556, 0.00021353, 0.00021353, 0.000836527, 0.000836527, -0& +&.002093431, -0.002093431, 0.00084345, 0.00084345, 1.2159e-05, 1.2159e-05, -0.000910173, -0.000910173, -0.000234283, -0.0& +&00234283, -6.2245e-05, -6.2245e-05, -0.002358236, -0.002358236, 0.000452353, 0.000452353, 0.000444099, 0.000444099, -0.0& +&00781918, -0.000781918, 0.000522392, 0.000522392, 0.000305261, 0.000305261, 0.000755418, 0.000755418, -8.8867e-05, -8.88& +&67e-05, 0.000486951, 0.000486951, -0.001360494, -0.001360494, 7.2512e-05, 7.2512e-05, 0.000924911, 0.000924911, -0.00114& +&1128, -0.001141128, 0.000683383, 0.000683383, -7.4857e-05, -7.4857e-05, 8.4286e-05, 8.4286e-05, -0.000565848, -0.0005658& +&48, -0.000662926, -0.000662926, 7.2534e-05, -0.000937593, 0.000462864, -0.000361998, 0.000312657, 0.000905564, 0.0005961& +&61, 0.000878331, 0.000811639, 0.000238425, 0.000949873, 0.000193207, 0.000749272, 0.000789438, 0.000982704, 0.000672673,& +& 0.000814884, 0.000699379, 0.000330097, 0.000109742, -0.000184963, 0.001063425, 0.000895014, 2.512e-06, 0.00058573, 5.13& +&e-07, 0.000638173, 0.000879619, 0.000919468, 0.000565707, 0.000309553, 0.001023843, 0.000794316, 0.000257504, -9.0321e-0& +&5, 8.9399e-05, 0.000469883, 0.000714354, 0.001020564, 0.000930674, 0.000156544, 0.000552471, 0.000382712, 2.5417e-05, 0.& +&000905564, 0.000596161, 0.000878331, 0.000811639, 0.000949873, 0.000238425, 0.000749272, 0.000193207, 0.000789438, 0.000& +&982704, 0.000672673, 0.000814884, 0.000699379, 0.000330097, 0.000109742, -0.000184963, 0.001063425, 0.000895014, 0.00058& +&573, 2.512e-06, 0.000638173, 5.13e-07, 0.000879619, 0.000919468, 0.000565707, 0.000309553, 0.001023843, 0.000794316, 0.0& +&00257504, -9.0321e-05, 8.9399e-05, 0.000469883, 0.000714354, 0.001020564, 0.000930674, 0.000156544, 0.000552471, 0.00038& +&2712, 2.5417e-05, 0.000905564, 0.000596161, 0.000811639, 0.000878331, 0.000749272, 0.000193207, 0.000949873, 0.000238425& +&, 0.000982704, 0.000789438, 0.000814884, 0.000672673, 0.000330097, 0.000699379, -0.000184963, 0.000109742, 0.000895014, & +&0.001063425, 0.000638173, 5.13e-07, 0.00058573, 2.512e-06, 0.000919468, 0.000879619, 0.000309553, 0.000565707, 0.0007943& +&16, 0.001023843, -9.0321e-05, 0.000257504, 8.9399e-05, 0.000714354, 0.000469883, 0.001020564, 0.000930674, 0.000156544, & +&0.000382712, 0.000552471, 2.5417e-05, 0.000905564, 0.000596161, 0.000811639, 0.000878331, 0.000193207, 0.000749272, 0.00& +&0238425, 0.000949873, 0.000982704, 0.000789438, 0.000814884, 0.000672673, 0.000330097, 0.000699379, -0.000184963, 0.0001& +&09742, 0.000895014, 0.001063425, 5.13e-07, 0.000638173, 2.512e-06, 0.00058573, 0.000919468, 0.000879619, 0.000309553, 0.& +&000565707, 0.000794316, 0.001023843, -9.0321e-05, 0.000257504, 8.9399e-05, 0.000714354, 0.000469883, 0.001020564, 0.0009& +&30674, 0.000156544, 0.000382712, 0.000552471, 2.5417e-05, 0.002969194, 0.001755501, 0.003063569, 0.003063569, 0.00285491& +&7, 0.002854917, 0.003032657, 0.003032657, 0.002814264, 0.002814264, 1.4572e-05, 1.4572e-05, 0.0027919, 0.0027919, 0.0010& +&62427, 0.001062427, 0.001904438, 0.001904438, 0.003080006, 0.003080006, 1.17e-07, 1.17e-07, 0.00309025, 0.00309025, 0.00& +&3113603, 0.003113603, 0.001258401, 0.001258401, 0.001768244, 0.001768244, 0.002998924, 0.002998924, 0.000555246, 0.00055& +&5246, 0.001121555, 0.001121555, 1.5787e-05, 1.5787e-05, 0.00325648, 0.003058281, 0.001235368, 0.002800727, 0.00189179, 0& +&.002856256, 0.002794906, 0.002715058, 0.000594787, 0.002617147, 0.000567057, 1.3091e-05, 0.002530969, 0.002395128, 0.002& +&843999, 0.002814873, 0.000718284, 0.000726596, 0.002518399, 0.002493526, 0.002812759, 0.002823091, 0.001809834, 7.7e-07,& +& 0.001880158, 1.836e-06, 0.002856999, 0.002789275, 0.001681647, 0.001577019, 0.000801542, 0.000801356, 0.002823063, 0.00& +&2888342, 0.000413759, 0.000290013, 0.002679454, 0.00255314, 0.002846526, 0.000744272, 0.00285337, 0.001310076, 0.0013545& +&48, 3.5718e-05, 4.2639e-05, 0.002800727, 0.00189179, 0.002856256, 0.002794906, 0.000594787, 0.002715058, 0.000567057, 0.& +&002617147, 1.3091e-05, 0.002530969, 0.002395128, 0.002843999, 0.002814873, 0.000718284, 0.000726596, 0.002518399, 0.0024& +&93526, 0.002812759, 0.002823091, 7.7e-07, 0.001809834, 1.836e-06, 0.001880158, 0.002856999, 0.002789275, 0.001681647, 0.& +&001577019, 0.000801542, 0.000801356, 0.002823063, 0.002888342, 0.000413759, 0.000290013, 0.002679454, 0.00255314, 0.0028& +&46526, 0.000744272, 0.00285337, 0.001310076, 0.001354548, 3.5718e-05, 4.2639e-05, 0.002969194, 0.001755501, 0.003063569,& +& 0.003063569, 0.002854917, 0.002854917, 0.003032657, 0.003032657, 0.002814264, 0.002814264, 1.4572e-05, 1.4572e-05, 0.00& +&27919, 0.0027919, 0.001062427, 0.001062427, 0.001904438, 0.001904438, 0.003080006, 0.003080006, 1.17e-07, 1.17e-07, 0.00& +&309025, 0.00309025, 0.003113603, 0.003113603, 0.001258401, 0.001258401, 0.001768244, 0.001768244, 0.002998924, 0.0029989& +&24, 0.000555246, 0.000555246, 0.001121555, 0.001121555, 1.5787e-05, 1.5787e-05, 0.00325648, 0.003058281, 0.001235368, 0.& +&002800727, 0.00189179, 0.002794906, 0.002856256, 0.000567057, 0.002617147, 0.000594787, 0.002715058, 1.3091e-05, 0.00239& +&5128, 0.002530969, 0.002814873, 0.002843999, 0.000726596, 0.000718284, 0.002493526, 0.002518399, 0.002823091, 0.00281275& +&9, 1.836e-06, 0.001880158, 7.7e-07, 0.001809834, 0.002789275, 0.002856999, 0.001577019, 0.001681647, 0.000801356, 0.0008& +&01542, 0.002888342, 0.002823063, 0.000290013, 0.000413759, 0.00255314, 0.002679454, 0.002846526, 0.000744272, 0.00285337& +&, 0.001354548, 0.001310076, 4.2639e-05, 3.5718e-05, 0.002800727, 0.00189179, 0.002794906, 0.002856256, 0.002617147, 0.00& +&0567057, 0.002715058, 0.000594787, 1.3091e-05, 0.002395128, 0.002530969, 0.002814873, 0.002843999, 0.000726596, 0.000718& +&284, 0.002493526, 0.002518399, 0.002823091, 0.002812759, 0.001880158, 1.836e-06, 0.001809834, 7.7e-07, 0.002789275, 0.00& +&2856999, 0.001577019, 0.001681647, 0.000801356, 0.000801542, 0.002888342, 0.002823063, 0.000290013, 0.000413759, 0.00255& +&314, 0.002679454, 0.002846526, 0.000744272, 0.00285337, 0.001354548, 0.001310076, 4.2639e-05, 3.5718e-05 /) +real(wp), parameter, dimension(737) :: spot_diethylether_xtb = (/ -0.063397787, -0.063397787, -0.083357733, -0.067222633& +&, -0.067222633, -0.067222633, -0.067222633, -0.082236866, -0.082236866, -0.082236866, -0.082236866, -0.055915075, -0.055& +&915075, -0.055915075, -0.055915075, -0.067476163, -0.067476163, -0.067476163, -0.067476163, -0.077177313, -0.077177313, & +&-0.077177313, -0.077177313, -0.077441992, -0.077441992, -0.077441992, 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0.007414055, -0.008483814, 0.006214& +&724, -0.039449674, 0.011797838, -0.011303271, 0.007886163, -0.001402952, 0.001107069, 0.000515787, -0.018467894, 0.00404& +&9468, -0.047235878, 0.009270715, 0.00117006, -0.004129355, -0.016273689, 0.007476203, -0.007148105, -0.010165577, 0.0003& +&76531, -0.001448586, 0.011577738, -0.00268375, 0.00430933, -0.002655882, 0.003947344, -0.023490339, 0.010584647, -0.0212& +&06758, 0.009560256, -0.004640957, 0.003110748, -0.025914545, -0.0350944, 0.00756067, 0.006095898, -0.011335225, 0.004435& +&536, -0.033085555, 0.0100238, -0.009418885, 0.007414055, -0.008483814, 0.006214724, -0.039449674, 0.011797838, -0.011303& +&271, 0.007886163, -0.001402952, 0.001107069, 0.000515787, -0.018467894, 0.004049468, -0.047235878, 0.009270715 /) diff --git a/DB/xtb/diisopropylether.fh b/DB/xtb/diisopropylether.fh new file mode 100644 index 0000000..86fc711 --- /dev/null +++ b/DB/xtb/diisopropylether.fh @@ -0,0 +1,709 @@ +!>COSMO file for diisopropylether from xtb +real(wp), parameter :: area_diisopropylether_xtb = 322.5843956700168, volume_diisopropylether_xtb = 0, energy_diisopropy& +&lether_xtb = -24.0621948042 +integer, parameter, dimension(21) :: aid_diisopropylether_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16& +&, 17, 18, 19, 20, 21 /) +real(wp), parameter, dimension(21,3) :: axyz_diisopropylether_xtb = reshape(btoa*(/ [0.0, 0.0, 1.15723944995413], [-2.28& +&071254039834, -0.22576697278993, -0.30995437273879], [2.28071254039834, 0.22576697278993, -0.30995437273879], [-4.167206& +&77745947, -1.67240138476681, 1.29928734098007], [-3.26081898446254, 2.38316799000419, -1.04273550188868], [4.16720677745& +&947, 1.6724013847668, 1.29928734098007], [3.26081898446254, -2.38316799000419, -1.04273550188868], [-1.87623011274804, -& +&1.32058991800431, -2.0342198897242], [1.87623011274804, 1.32058991800431, -2.0342198897242], [-5.96714136961707, -1.8716& +&7879289564, 0.29920647826099], [-3.44881311392912, -3.55831915655815, 1.75165210617286], [-4.51699356656695, -0.65673366& +&333633, 3.07051455903451], [-4.95383819445015, 2.21648745903872, -2.22255731408904], [-1.84277151998525, 3.4481435719709& +&7, -2.10822516192981], [-3.74797352240053, 3.45874735701161, 0.65871845022934], [5.96714136961707, 1.87167879289564, 0.2& +&9920647826099], [3.44881311392912, 3.55831915655815, 1.75165210617286], [4.51699356656695, 0.65673366333633, 3.070514559& +&03451], [4.95383819445015, -2.21648745903872, -2.22255731408904], [1.84277151998525, -3.44814357197097, -2.1082251619298& +&1], [3.74797352240053, -3.45874735701161, 0.65871845022934] /), shape(axyz_diisopropylether_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(21) :: aelement_diisopropylether_xtb = (/ 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'h',& +& 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(971) :: sid_diisopropylether_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& +&, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& +&, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3& +&, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4& +&, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4& +&, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5& +&, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6& +&, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6& +&, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7& +&, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7& +&, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8& +&, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9& +&, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 1& +&0, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 1& +&1, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 1& +&1, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 1& +&2, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 13, 13, 13, 13, 13, 13, 1& +&3, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 1& +&3, 13, 13, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 1& +&4, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 1& +&5, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 16, 16, 16, 16, 16, 16, 16, 1& +&6, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 1& +&6, 16, 16, 16, 16, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 1& +&7, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 1& +&8, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 19, 1& +&9, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 1& +&9, 19, 19, 19, 19, 19, 19, 19, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 2& +&0, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 2& +&1, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21 /) +real(wp), parameter, dimension(971,3) :: sxyz_diisopropylether_xtb = reshape(btoa*(/ [0.0, 3.461181644, 1.15723945], [0.& +&0, -3.461181644, 1.15723945], [0.0, 0.0, 4.618421094], [-1.998314154, 1.998314154, 3.155553604], [1.998314154, -1.998314& +&154, 3.155553604], [0.640718839, 0.640718839, 4.497709044], [-0.640718839, 0.640718839, 4.497709044], [0.640718839, -0.6& +&40718839, 4.497709044], [-0.640718839, -0.640718839, 4.497709044], [0.640718839, 3.340469595, 1.797958289], [-0.64071883& +&9, 3.340469595, 1.797958289], [0.640718839, -3.340469595, 1.797958289], [-0.640718839, -3.340469595, 1.797958289], [-2.3& +&89672659, 0.747467414, 3.546912109], [2.389672659, -0.747467414, 3.546912109], [0.747467414, 2.389672659, 3.546912109], & +&[-0.747467414, 2.389672659, 3.546912109], [0.747467414, -2.389672659, 3.546912109], [-0.747467414, -2.389672659, 3.54691& +&2109], [1.369553141, 1.369553141, 4.025762896], [-1.369553141, 1.369553141, 4.025762896], [1.369553141, -1.369553141, 4.& +&025762896], [-1.369553141, -1.369553141, 4.025762896], [-1.369553141, 2.868523446, 2.526792591], [1.369553141, -2.868523& +&446, 2.526792591], [1.655722102, 0.0, 4.196706952], [-1.655722102, 0.0, 4.196706952], [0.0, 1.655722102, 4.196706952], [& +&0.0, -1.655722102, 4.196706952], [0.0, 3.039467502, 2.812961552], [0.0, -3.039467502, 2.812961552], [-2.28071254, -4.457& +&014022, -0.309954373], [-2.28071254, -0.225766973, 3.921292677], [-2.28071254, -0.225766973, -4.541201422], [0.162199083& +&, -2.668678596, 2.13295725], [-4.723624163, -2.668678596, -2.752865996], [-1.497442555, 0.557503013, 3.773723853], [-1.4& +&97442555, 0.557503013, -4.393632599], [-3.063982526, 0.557503013, -4.393632599], [-1.497442555, -1.009036959, -4.3936325& +&99], [-3.063982526, -1.009036959, -4.393632599], [-1.497442555, -4.309445199, 0.473315613], [-1.497442555, -4.309445199,& +& -1.093224359], [-3.063982526, -4.309445199, -1.093224359], [-5.202054564, -1.139535627, -3.231296397], [-1.366943886, 2& +&.695575051, 2.611387651], [-3.194481194, 2.695575051, 2.611387651], [-1.366943886, -3.147108997, 2.611387651], [-1.36694& +&3886, -3.147108997, -3.231296397], [-3.194481194, -3.147108997, -3.231296397], [-3.954972456, 1.448492943, 3.196776165],& +& [-0.606452625, 1.448492943, -3.816684911], [-0.606452625, -1.900026888, -3.816684911], [-3.954972456, -1.900026888, -3.& +&816684911], [-0.606452625, 3.280963565, 1.364305543], [-0.606452625, -3.732497511, 1.364305543], [-0.606452625, -3.73249& +&7511, -1.984214288], [-3.954972456, -3.732497511, -1.984214288], [-5.787443078, -1.900026888, -1.984214288], [-0.2566149& +&99, -3.941474272, -0.309954373], [-0.256614999, -0.225766973, -4.025661672], [-4.304810082, -0.225766973, -4.025661672],& +& [-5.99641984, -0.225766973, -2.334051914], [-2.28071254, 1.798330569, 3.405752927], [-2.28071254, -2.249864514, -4.0256& +&61672], [-2.28071254, -3.941474272, -2.334051914], [2.28071254, 4.457014022, -0.309954373], [2.28071254, 0.225766973, 3.& +&921292677], [2.28071254, 0.225766973, -4.541201422], [-0.162199083, 2.668678596, 2.13295725], [4.723624163, 2.668678596,& +& -2.752865996], [1.497442555, -0.557503013, 3.773723853], [3.063982526, 1.009036959, -4.393632599], [1.497442555, 1.0090& +&36959, -4.393632599], [3.063982526, -0.557503013, -4.393632599], [1.497442555, -0.557503013, -4.393632599], [1.497442555& +&, 4.309445199, 0.473315613], [3.063982526, 4.309445199, -1.093224359], [1.497442555, 4.309445199, -1.093224359], [5.2020& +&54564, 1.139535627, -3.231296397], [1.366943886, 3.147108997, 2.611387651], [3.194481194, -2.695575051, 2.611387651], [1& +&.366943886, -2.695575051, 2.611387651], [3.194481194, 3.147108997, -3.231296397], [1.366943886, 3.147108997, -3.23129639& +&7], [3.954972456, -1.448492943, 3.196776165], [3.954972456, 1.900026888, -3.816684911], [0.606452625, 1.900026888, -3.81& +&6684911], [0.606452625, -1.448492943, -3.816684911], [0.606452625, 3.732497511, 1.364305543], [0.606452625, -3.280963565& +&, 1.364305543], [3.954972456, 3.732497511, -1.984214288], [0.606452625, 3.732497511, -1.984214288], [5.787443078, 1.9000& +&26888, -1.984214288], [0.256614999, 3.941474272, -0.309954373], [4.304810082, 0.225766973, -4.025661672], [0.256614999, & +&0.225766973, -4.025661672], [5.99641984, 0.225766973, -2.334051914], [2.28071254, -1.798330569, 3.405752927], [2.2807125& +&4, 2.249864514, -4.025661672], [2.28071254, 3.941474272, -2.334051914], [-8.398453827, -1.672401385, 1.299287341], [-4.1& +&67206777, -5.903648434, 1.299287341], [-4.167206777, -1.672401385, 5.53053439], [-4.167206777, -1.672401385, -2.93195970& +&8], [-1.724295154, 0.770510238, 3.742198964], [-6.6101184, 0.770510238, 3.742198964], [-1.724295154, -4.115313008, 3.742& +&198964], [-6.6101184, -4.115313008, 3.742198964], [-6.6101184, 0.770510238, -1.143624282], [-1.724295154, -4.115313008, & +&-1.143624282], [-6.6101184, -4.115313008, -1.143624282], [-3.383936792, -0.889131399, 5.382965567], [-4.950476763, -0.88& +&9131399, 5.382965567], [-3.383936792, -2.455671371, 5.382965567], [-4.950476763, -2.455671371, 5.382965567], [-4.9504767& +&63, -0.889131399, -2.784390885], [-4.950476763, -2.455671371, -2.784390885], [-3.383936792, -5.756079611, 2.082557327], & +&[-4.950476763, -5.756079611, 2.082557327], [-3.383936792, -5.756079611, 0.516017355], [-4.950476763, -5.756079611, 0.516& +&017355], [-8.250885003, -0.889131399, 2.082557327], [-8.250885003, -2.455671371, 2.082557327], [-8.250885003, -0.8891313& +&99, 0.516017355], [-8.250885003, -2.455671371, 0.516017355], [-7.088548801, 1.248940639, 2.213055995], [-1.245864754, -4& +&.593743409, 2.213055995], [-7.088548801, -4.593743409, 2.213055995], [-7.088548801, 1.248940639, 0.385518687], [-1.24586& +&4754, -4.593743409, 0.385518687], [-7.088548801, -4.593743409, 0.385518687], [-1.245864754, -0.758632731, 4.220629365], & +&[-7.088548801, -0.758632731, 4.220629365], [-1.245864754, -2.586170039, 4.220629365], [-7.088548801, -2.586170039, 4.220& +&629365], [-7.088548801, -0.758632731, -1.622054683], [-7.088548801, -2.586170039, -1.622054683], [-3.253438124, 1.248940& +&639, 4.220629365], [-5.080975431, 1.248940639, 4.220629365], [-3.253438124, -4.593743409, 4.220629365], [-5.080975431, -& +&4.593743409, 4.220629365], [-3.253438124, -4.593743409, -1.622054683], [-5.080975431, -4.593743409, -1.622054683], [-2.4& +&92946862, 0.001858531, 4.806017879], [-5.841466693, 0.001858531, 4.806017879], [-2.492946862, -3.3466613, 4.806017879], & +&[-5.841466693, -3.3466613, 4.806017879], [-5.841466693, 0.001858531, -2.207443197], [-5.841466693, -3.3466613, -2.207443& +&197], [-2.492946862, 1.834329153, 2.973547256], [-5.841466693, 1.834329153, 2.973547256], [-2.492946862, -5.179131923, 2& +&.973547256], [-5.841466693, -5.179131923, 2.973547256], [-2.492946862, -5.179131923, -0.374972574], [-5.841466693, -5.17& +&9131923, -0.374972574], [-7.673937315, 0.001858531, 2.973547256], [-0.66047624, -3.3466613, 2.973547256], [-7.673937315,& +& -3.3466613, 2.973547256], [-7.673937315, 0.001858531, -0.374972574], [-7.673937315, -3.3466613, -0.374972574], [-6.1913& +&04319, 2.043305915, 1.299287341], [-2.143109236, -5.388108684, 1.299287341], [-6.191304319, -5.388108684, 1.299287341], & +&[-7.882914077, 0.351696157, 1.299287341], [-0.451499478, -3.696498926, 1.299287341], [-7.882914077, -3.696498926, 1.2992& +&87341], [-2.143109236, -1.672401385, 5.01499464], [-6.191304319, -1.672401385, 5.01499464], [-6.191304319, -1.672401385,& +& -2.416419958], [-0.451499478, -1.672401385, 3.323384883], [-7.882914077, -1.672401385, 3.323384883], [-7.882914077, -1.& +&672401385, -0.724810201], [-4.167206777, 0.351696157, 5.01499464], [-4.167206777, -3.696498926, 5.01499464], [-4.1672067& +&77, -3.696498926, -2.416419958], [-4.167206777, 2.043305915, 3.323384883], [-4.167206777, -5.388108684, 3.323384883], [-& +&4.167206777, -5.388108684, -0.724810201], [-7.492066034, 2.38316799, -1.042735502], [-3.260818984, 6.614415039, -1.04273& +&5502], [-3.260818984, 2.38316799, 3.188511548], [-3.260818984, 2.38316799, -5.273982551], [-0.817907361, 4.826079613, 1.& +&400176121], [-5.703730607, 4.826079613, 1.400176121], [-0.817907361, 4.826079613, -3.485647125], [-5.703730607, 4.826079& +&613, -3.485647125], [-5.703730607, -0.059743633, -3.485647125], [-2.477548999, 3.166437976, 3.040942724], [-4.04408897, & +&3.166437976, 3.040942724], [-2.477548999, 1.599898004, 3.040942724], [-4.04408897, 1.599898004, 3.040942724], [-2.477548& +&999, 3.166437976, -5.126413728], [-4.04408897, 3.166437976, -5.126413728], [-2.477548999, 1.599898004, -5.126413728], [-& +&4.04408897, 1.599898004, -5.126413728], [-2.477548999, 6.466846216, -0.259465516], [-4.04408897, 6.466846216, -0.2594655& +&16], [-2.477548999, 6.466846216, -1.826005488], [-4.04408897, 6.466846216, -1.826005488], [-7.34449721, 3.166437976, -0.& +&259465516], [-7.34449721, 1.599898004, -0.259465516], [-7.34449721, 3.166437976, -1.826005488], [-7.34449721, 1.59989800& +&4, -1.826005488], [-0.339476961, 5.304510014, -0.128966848], [-6.182161008, 5.304510014, -0.128966848], [-0.339476961, 5& +&.304510014, -1.956504156], [-6.182161008, 5.304510014, -1.956504156], [-6.182161008, -0.538174034, -1.956504156], [-0.33& +&9476961, 3.296936644, 1.878606522], [-6.182161008, 3.296936644, 1.878606522], [-6.182161008, 1.469399336, 1.878606522], & +&[-0.339476961, 3.296936644, -3.964077526], [-6.182161008, 3.296936644, -3.964077526], [-0.339476961, 1.469399336, -3.964& +&077526], [-6.182161008, 1.469399336, -3.964077526], [-2.347050331, 5.304510014, 1.878606522], [-4.174587638, 5.304510014& +&, 1.878606522], [-2.347050331, 5.304510014, -3.964077526], [-4.174587638, 5.304510014, -3.964077526], [-2.347050331, -0.& +&538174034, -3.964077526], [-4.174587638, -0.538174034, -3.964077526], [-1.586559069, 4.057427905, 2.463995036], [-4.9350& +&789, 4.057427905, 2.463995036], [-1.586559069, 4.057427905, -4.54946604], [-4.9350789, 4.057427905, -4.54946604], [-1.58& +&6559069, 0.708908075, -4.54946604], [-4.9350789, 0.708908075, -4.54946604], [-1.586559069, 5.889898528, 0.631524413], [-& +&4.9350789, 5.889898528, 0.631524413], [-1.586559069, 5.889898528, -2.716995417], [-4.9350789, 5.889898528, -2.716995417]& +&, [-4.9350789, -1.123562548, -2.716995417], [0.245911553, 4.057427905, 0.631524413], [-6.767549522, 4.057427905, 0.63152& +&4413], [-6.767549522, 0.708908075, 0.631524413], [0.245911553, 4.057427905, -2.716995417], [-6.767549522, 4.057427905, -& +&2.716995417], [-6.767549522, 0.708908075, -2.716995417], [-1.236721443, 6.098875289, -1.042735502], 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0.002590501, 0.000840253, 0.00153988, 8.541e-06, 0.001932216, 0.001069588, 0.001049487, 0.000377& +&582, 0.0021862, 0.000409771, 0.002195257, 0.000713225, 0.001206612, 2.7051e-05, 0.001135898, 2.6972e-05, 0.002094196, 0.& +&00075425, 0.001791558, 0.002280929, 0.001804479, 0.001968766, 0.002272389, 1.127e-06, 0.002137436, 0.002039978, 0.002089& +&476, 0.001418119, 0.002298493, 0.000227616, 0.001003497, 0.000862804, 0.002179889, 0.000236708, 0.001370977, 0.002199333& +&, 0.00144033, 0.002298476, 0.002102798, 0.00224367, 0.002256482, 0.002046387, 0.001899222, 3.022e-06, 0.001207822, 0.002& +&384282, 0.001929624, 0.002448391, 0.00245788, 0.002404158, 0.001862856, 0.002260293, 0.001819963, 0.002213368, 8.511e-05& +&, 0.000392811, 0.000893387, 4.5762e-05, 0.000311781, 0.002180933, 0.00020322, 0.001176539, 0.002472944, 0.001806699, 0.0& +&02352401, 0.002451994, 0.002435484, 0.002476059, 9.4484e-05, 0.001543573, 0.002036202, 0.002435633, 0.000163368, 0.00224& +&9599, 0.000107978, 0.000193812, 0.001538667, 0.000767644, 0.001709557, 0.00235223, 0.00178234, 0.002424124, 0.000818644,& +& 0.002430751, 0.002910331, 0.001079234, 4.0565e-05, 0.002909668, 0.002838626, 0.002239827, 0.000139656, 0.002251184, 0.0& +&00217879, 0.002745565, 0.002785834, 0.002828932, 0.002896909, 0.001755446, 0.000689744, 0.002837806, 0.002373256, 5.6649& +&e-05, 7.558e-06, 0.002905978, 0.002883145, 0.001968473, 3.4e-08, 0.000995995, 0.002743833, 0.002992185, 2.309e-06, 0.002& +&093771, 0.001006276, 0.001783034, 0.001141823, 0.002917262, 0.002759468, 0.001247075, 0.000182429, 0.002793451, 0.002750& +&46, 0.003022057, 0.001483667, 0.002792859, 0.001059872, 0.000125715, 6.2929e-05, 0.002535346, 2.13e-07, 0.000778536, 0.0& +&02394871, 0.001812494, 0.000108586, 0.000696106, 0.002375682, 0.002562314, 0.002538159, 0.002628534, 0.001388888, 0.0007& +&03624, 0.000727632, 0.002456367, 0.000188209, 0.002512641, 0.001680433, 0.002299148, 0.002657232, 0.000489283, 0.0015063& +&93, 0.000467399, 0.002140478, 0.000121679, 0.00229365, 0.002594213, 0.001297644, 0.002420207, 0.002355464, 0.001561059, & +&0.002006904, 0.002532343, 0.002514327, 0.000246959, 0.000518727, 0.001971328, 5.746e-06, 0.002476015, 0.002432326, 0.001& +&088309, 0.002667001, 9.4203e-05, 0.002704344, 0.002249654, 0.002590204, 0.002388145, 0.002631313, 0.002595323, 0.0021867& +&29, 0.001850037, 0.00019484, 2.051e-06, 0.000536882, 0.002164493, 0.000352372, 3.0458e-05, 0.001872735, 0.000314252, 0.0& +&02605663, 0.001670914, 5.7375e-05, 1.39e-07, 0.00262686, 0.002541706, 0.001754101, 0.000736225, 0.002676717, 0.00250978,& +& 0.002642738, 0.002323457, 4.842e-05, 0.002208807, 0.000361566, 0.001310138, 0.000381803, 0.002543718, 0.002259975, 0.00& +&1646452, 1.5917e-05, 0.001267434, 0.002571869, 0.002515744, 0.002636922, 0.001602096, 0.002759176, 0.002415072, 0.002324& +&851, 0.000588954, 0.002300194, 0.000366165, 0.002434856, 0.002178235, 0.002608659, 0.00255933, 0.001123199, 0.000398724,& +& 0.002518539, 0.002042649, 0.002586156, 0.002576327, 0.002284525, 3.3415e-05, 0.001228451, 0.002518334, 0.002576432, 0.0& +&02286109, 0.000997725, 0.00107297, 0.000570059, 0.002557011, 0.002448207, 0.000874659, 0.0001282, 0.002483386, 0.0022388& +&11, 0.002616679, 0.000730434, 0.002590501, 0.00153988, 0.000840253, 8.541e-06, 0.001932216, 0.001069588, 0.001049487, 0.& +&000377582, 0.000409771, 0.0021862, 2.7051e-05, 0.001206612, 0.000713225, 0.002195257, 2.6972e-05, 0.001135898, 0.0007542& +&5, 0.002094196, 0.001791558, 0.001804479, 0.002280929, 0.001968766, 0.002272389, 1.127e-06, 0.002039978, 0.002137436, 0.& +&001418119, 0.002089476, 0.001003497, 0.000227616, 0.002298493, 0.000862804, 0.000236708, 0.002179889, 0.001370977, 0.001& +&44033, 0.002199333, 0.002298476, 0.002102798, 0.00224367, 0.002256482, 0.002046387, 0.001899222, 3.022e-06, 0.001207822,& +& 0.002384282, 0.002448391, 0.001929624, 0.002260293, 0.001862856, 0.002404158, 0.00245788, 0.002213368, 0.001819963, 0.0& +&00392811, 8.511e-05, 4.5762e-05, 0.000893387, 0.002180933, 0.000311781, 0.00020322, 0.001806699, 0.002472944, 0.00117653& +&9, 0.002451994, 0.002352401, 0.001543573, 9.4484e-05, 0.002476059, 0.002435484, 0.002435633, 0.002036202, 0.000107978, 0& +&.002249599, 0.000163368, 0.001538667, 0.000193812, 0.000767644, 0.00235223, 0.001709557, 0.00178234, 0.000818644, 0.0024& +&24124, 0.002430751 /) +real(wp), parameter, dimension(971) :: spot_diisopropylether_xtb = (/ -0.067585358, -0.067585358, -0.089464105, -0.07721& +&5546, -0.077215546, -0.088256627, -0.088475514, -0.088475514, -0.088256627, -0.069182964, -0.073062305, -0.073062305, -0& +&.069182964, -0.07490228, -0.07490228, -0.082271445, -0.083687922, -0.083687922, -0.082271445, -0.083611604, -0.084601102& +&, -0.084601102, -0.083611604, -0.076101338, -0.076101338, -0.083267922, -0.083267922, -0.087392859, -0.087392859, -0.078& +&989931, -0.078989931, -0.008043255, -0.070793742, 0.009010279, -0.111018349, 0.011572701, -0.104085576, 0.006023844, 0.0& +&0908824, 0.008907688, 0.011223142, -0.021644225, -0.009599063, -0.000819711, 0.01426164, -0.081872385, -0.032505061, -0.& +&059088307, 0.006318209, 0.009085276, -0.024373955, 0.003069644, 0.006581401, 0.011971144, -0.075873356, -0.053265235, -0& +&.004545385, 0.005983435, 0.01872468, -0.030805336, 0.004231842, 0.013030821, 0.017888018, -0.067811591, 0.010820922, 0.0& +&02417541, -0.008043255, -0.070793742, 0.009010279, -0.111018349, 0.011572701, -0.104085576, 0.011223142, 0.008907688, 0.& +&00908824, 0.006023844, -0.021644225, -0.000819711, -0.009599063, 0.01426164, -0.059088307, -0.032505061, -0.081872385, 0& +&.009085276, 0.006318209, -0.024373955, 0.011971144, 0.006581401, 0.003069644, -0.053265235, -0.075873356, 0.005983435, -& +&0.004545385, 0.01872468, -0.030805336, 0.013030821, 0.004231842, 0.017888018, -0.067811591, 0.010820922, 0.002417541, 0.& +&012800264, 0.003761881, -0.013298708, 0.014623153, -0.094597378, 0.001324888, -0.027429829, 0.000221199, 0.015636923, -0& +&.008639123, 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0.015537792, 0.009643466, 0.009185418, 0.006624512, 0.018334846, 0.019223626, 0.01251147& +&1, 0.020018861, 0.018897522, 0.020359608, 0.017368381, 0.019461902, 0.014540034, 0.017198736, 0.017291396, 0.019086005, & +&0.019026006, 0.01466675, 0.015655011, 0.01781647, 0.01778519, 0.012488098, 0.012590664, 0.020699619, 0.020195501, 0.0194& +&82761, 0.013873454, 0.017395401, 0.020828686, 0.01938865, 0.012498154, 0.017407322, 0.016983282, 0.01507079, 0.01546134,& +& 0.01970236, 0.019314094, 0.013896364, 0.015544235, 0.017587729, 0.017747371, 0.020599738, 0.015216438, 0.020101773, 0.0& +&17307153, 0.014563013, -0.051002388, 0.002125715, -0.013972374, -0.013356521, 0.001888226, -0.007997377, -0.014230523, -& +&0.007693757, -0.000681482, 0.002883127, 0.000657043, 0.004166325, -0.037338698, -0.035824949, -0.012127688, 0.004946861,& +& -0.010238433, 0.006840104, -0.02601596, -0.005848371, -0.000772301, -0.000155501, 0.00455257, -0.014043769, -0.00223482& +&1, -0.005714925, -0.005563339, 0.002944051, -0.002406083, 0.005868525, -0.023772191, -0.019958712, -0.004628916, 0.00532& +&0603, -0.021194547, -0.026548917, -0.043593414, -0.006204005, 0.001365209, -0.000533383, 0.002957027, -0.014507527, -0.0& +&09060285, -0.034801545, -0.000335051, 9.9262e-05, -0.014020168, -0.005824154, -0.013086842, -0.005317258, -0.020767015, & +&-0.008512274, -0.009387093, 0.005057336, 0.005121401, -0.052150785, 0.001170356, 0.001042026, -0.037389715, 0.001484812,& +& -0.034528154, 0.001649271, -0.017923122, -0.006561392, -0.013802937, -0.00485113, -0.022323291, -0.002731696, -0.019363& +&941, -0.002033254, -0.028471477, -0.003626823, -0.057411919, 0.003127572, 0.003166423, -0.002419408, 0.00397273, -0.0234& +&61492, -0.001068754, -0.055108004, 0.003822492, -0.010417509, -0.008588984, -0.012662861, 0.017395236, 0.016181907, 0.01& +&6184716, 0.01933218, 0.014620487, 0.016638643, 0.015280832, 0.01740966, 0.015847687, 0.017155407, 0.017375377, 0.0185206& +&23, 0.012783139, 0.018522415, 0.014962581, 0.019658919, 0.017839903, 0.018895962, 0.014624547, 0.015600202, 0.018316183,& +& 0.016694524, 0.01853388, 0.013821668, 0.019229999, 0.013352963, 0.016298653, 0.017022169, 0.019301405, 0.011997321, 0.0& +&19270175, 0.015480697, 0.018867372, 0.01803085, 0.01421769, 0.018463812, 0.014794067, 0.01691622, 0.017439731, -0.003770& +&639, 0.0032407, 0.00950194, -0.012271398, 0.007623092, 0.003251199, 0.009676483, 0.009717834, 0.008795763, 0.008829721, & +&0.000736376, 0.001093383, 0.004940493, 0.004983836, -0.007703595, 0.001768711, 6.0583e-05, -0.002513222, 0.004177443, -0& +&.027536182, 0.008041935, 0.006991074, 0.008623039, 0.008596961, 0.009200151, 0.009266368, 0.007066583, -0.003956734, 0.0& +&06515098, 0.006458364, -0.011027185, 0.005503454, 0.002608891, 0.002357676, -0.00021184, 0.008876315, 0.005681177, 0.009& +&566627, 0.007327998, 0.004980335, -1.4656e-05, -0.01566464, -0.016749413, 0.001663895, -0.017101462, -0.008495789, -0.02& +&5868599, -0.013354622, -0.002779754, 0.001105219, -0.00173299, 0.001788576, 0.004770553, 0.003159333, -0.014724893, 0.00& +&4177785, 0.004951889, -0.031605491, 0.000568668, -0.002034828, -0.008197918, -0.002000834, -0.017596677, -0.002480867, -& +&0.044304263, -0.009840285, -0.007965643, 0.001768802, -0.027925183, 0.003752139, -0.000438168, -0.006798889, 0.003613302& +&, 0.005476262, -0.031951963, -0.004580344, 0.00226774, -0.008012816, -0.02515633, -0.002341258, 0.018334846, 0.019223626& +&, 0.012511471, 0.018897522, 0.020018861, 0.019461902, 0.017368381, 0.020359608, 0.014540034, 0.017291396, 0.017198736, 0& +&.019026006, 0.019086005, 0.015655011, 0.01466675, 0.01778519, 0.01781647, 0.012590664, 0.012488098, 0.020195501, 0.02069& +&9619, 0.017395401, 0.013873454, 0.019482761, 0.01938865, 0.020828686, 0.012498154, 0.016983282, 0.017407322, 0.01546134,& +& 0.01507079, 0.019314094, 0.01970236, 0.015544235, 0.013896364, 0.017747371, 0.017587729, 0.020599738, 0.015216438, 0.02& +&0101773, 0.017307153, 0.014563013, -0.051002388, 0.002125715, -0.013972374, 0.001888226, -0.013356521, -0.007997377, -0.& +&007693757, -0.014230523, 0.002883127, -0.000681482, 0.004166325, 0.000657043, -0.037338698, -0.035824949, 0.004946861, -& +&0.012127688, 0.006840104, -0.010238433, -0.02601596, -0.000772301, -0.005848371, 0.00455257, -0.000155501, -0.002234821,& +& -0.014043769, -0.005714925, 0.002944051, -0.005563339, 0.005868525, -0.002406083, -0.023772191, -0.019958712, 0.0053206& +&03, -0.004628916, -0.021194547, -0.026548917, -0.043593414, -0.006204005, 0.001365209, -0.000533383, 0.002957027, -0.014& +&507527, -0.009060285, 9.9262e-05, -0.000335051, -0.034801545, -0.005317258, -0.013086842, -0.005824154, -0.014020168, -0& +&.008512274, -0.020767015, -0.009387093, 0.005121401, 0.005057336, 0.001170356, -0.052150785, 0.001042026, 0.001649271, -& +&0.034528154, 0.001484812, -0.037389715, -0.00485113, -0.013802937, -0.006561392, -0.017923122, -0.002033254, -0.01936394& +&1, -0.002731696, -0.022323291, -0.003626823, -0.028471477, 0.003166423, 0.003127572, -0.057411919, -0.002419408, 0.00397& +&273, -0.001068754, -0.023461492, 0.003822492, -0.055108004, -0.008588984, -0.010417509, -0.012662861, 0.017395236, 0.016& +&181907, 0.01933218, 0.016184716, 0.01740966, 0.015280832, 0.016638643, 0.014620487, 0.017155407, 0.015847687, 0.01852062& +&3, 0.017375377, 0.018522415, 0.012783139, 0.019658919, 0.014962581, 0.018895962, 0.017839903, 0.018316183, 0.015600202, & +&0.014624547, 0.01853388, 0.016694524, 0.019229999, 0.013821668, 0.016298653, 0.013352963, 0.019301405, 0.017022169, 0.01& +&9270175, 0.011997321, 0.018867372, 0.015480697, 0.01803085, 0.01421769, 0.018463812, 0.01691622, 0.014794067, 0.01743973& +&1, -0.003770639, 0.0032407, 0.00950194, -0.012271398, 0.003251199, 0.007623092, 0.008829721, 0.008795763, 0.009717834, 0& +&.009676483, 0.001093383, 0.000736376, 0.004983836, 0.004940493, -0.007703595, 6.0583e-05, 0.001768711, -0.002513222, 0.0& +&04177443, -0.027536182, 0.006991074, 0.008041935, 0.008596961, 0.008623039, 0.007066583, 0.009266368, 0.009200151, -0.00& +&3956734, 0.006458364, 0.006515098, -0.011027185, 0.002608891, 0.005503454, 0.002357676, -0.00021184, 0.008876315, 0.0056& +&81177, 0.009566627, 0.007327998, 0.004980335, -1.4656e-05, -0.01566464, 0.001663895, -0.016749413, -0.013354622, -0.0258& +&68599, -0.008495789, -0.017101462, 0.001105219, -0.002779754, 0.001788576, -0.00173299, 0.003159333, 0.004770553, 0.0041& +&77785, -0.014724893, 0.004951889, -0.002034828, 0.000568668, -0.031605491, -0.002000834, -0.008197918, -0.009840285, -0.& +&044304263, -0.002480867, -0.017596677, 0.001768802, -0.007965643, -0.000438168, 0.003752139, -0.027925183, 0.003613302, & +&-0.006798889, 0.005476262, -0.004580344, -0.031951963, 0.00226774, -0.02515633, -0.008012816, -0.002341258 /) diff --git a/DB/xtb/dimethylacetamide.fh b/DB/xtb/dimethylacetamide.fh new file mode 100644 index 0000000..67cbd99 --- /dev/null +++ b/DB/xtb/dimethylacetamide.fh @@ -0,0 +1,524 @@ +!>COSMO file for dimethylacetamide from xtb +real(wp), parameter :: area_dimethylacetamide_xtb = 256.7325278605539, volume_dimethylacetamide_xtb = 0, energy_dimethyl& +&acetamide_xtb = -20.1682886586 +integer, parameter, dimension(15) :: aid_dimethylacetamide_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15 /) +real(wp), parameter, dimension(15,3) :: axyz_dimethylacetamide_xtb = reshape(btoa*(/ [2.80794218138448, 3.06350855682401& +&, 0.0], [-0.66532761944491, 0.54183798649896, 0.0], [1.86781043348436, 0.9108246325506, 0.0], [-1.90078501778883, -1.922& +&75567038123, 0.0], [-2.39963749155019, 2.68822768811897, 0.0], [3.56218420115655, -1.39674220865895, 0.0], [-0.532574565& +&71984, -3.45728440209666, 0.0], [-3.10198911059538, -2.11161143512236, -1.68003287247313], [-3.10198911059538, -2.111611& +&43512236, 1.68003287247313], [-3.61122789286297, 2.62012776364681, -1.68108129565341], [-1.32558353668293, 4.44465872853& +&538, 0.0], [-3.61122789286297, 2.62012776364681, 1.68108129565341], [5.51609691184409, -0.74385585359536, 0.0], [3.24853& +&746125105, -2.57263354402191, 1.67301144849703], [3.24853746125105, -2.57263354402191, -1.67301144849703] /), shape(axyz& +&_dimethylacetamide_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(15) :: aelement_dimethylacetamide_xtb = (/ 'o', 'n', 'c', 'c', 'c', 'c', 'h', 'h'& +&, 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(716) :: sid_dimethylacetamide_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & +&1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & +&1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & +&3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, & +&3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, & +&4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, & +&5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, & +&5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, & +&6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, & +&6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, & +&7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, & +&8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, & +&9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 1& +&0, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 11, 11, 1& +&1, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 1& +&1, 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 1& +&2, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 1& +&3, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 14, 14, 14, 14, 1& +&4, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 1& +&4, 14, 14, 14, 14, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 1& +&5, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15 /) +real(wp), parameter, dimension(716,3) :: sxyz_dimethylacetamide_xtb = reshape(btoa*(/ [6.269123826, 3.063508557, 0.0], [& +&2.807942181, 6.524690201, 0.0], [2.807942181, 3.063508557, 3.461181644], [2.807942181, 3.063508557, -3.461181644], [4.80& +&6256335, 5.061822711, 1.998314154], [0.809628027, 5.061822711, 1.998314154], [4.806256335, 5.061822711, -1.998314154], [& +&0.809628027, 5.061822711, -1.998314154], [3.44866102, 3.704227396, 3.340469595], [2.167223342, 3.704227396, 3.340469595]& +&, [3.44866102, 2.422789718, 3.340469595], [2.167223342, 2.422789718, 3.340469595], [3.44866102, 3.704227396, -3.34046959& +&5], [2.167223342, 3.704227396, -3.340469595], [3.44866102, 2.422789718, -3.340469595], [2.167223342, 2.422789718, -3.340& +&469595], [3.44866102, 6.403978151, 0.640718839], [2.167223342, 6.403978151, 0.640718839], [3.44866102, 6.403978151, -0.6& +&40718839], [2.167223342, 6.403978151, -0.640718839], [6.148411776, 3.704227396, 0.640718839], [6.148411776, 2.422789718,& +& 0.640718839], [6.148411776, 3.704227396, -0.640718839], [6.148411776, 2.422789718, -0.640718839], [5.197614841, 5.45318& +&1216, 0.747467414], [0.418269522, 5.453181216, 0.747467414], [5.197614841, 5.453181216, -0.747467414], [0.418269522, 5.4& +&53181216, -0.747467414], [5.197614841, 3.810975971, 2.389672659], [0.418269522, 3.810975971, 2.389672659], [5.197614841,& +& 2.316041142, 2.389672659], [5.197614841, 3.810975971, -2.389672659], [0.418269522, 3.810975971, -2.389672659], [5.19761& +&4841, 2.316041142, -2.389672659], [3.555409596, 5.453181216, 2.389672659], [2.060474767, 5.453181216, 2.389672659], [3.5& +&55409596, 5.453181216, -2.389672659], [2.060474767, 5.453181216, -2.389672659], [4.177495322, 4.433061698, 2.868523446],& +& [1.43838904, 4.433061698, 2.868523446], [4.177495322, 1.693955416, 2.868523446], [4.177495322, 4.433061698, -2.86852344& +&6], [1.43838904, 4.433061698, -2.868523446], [4.177495322, 1.693955416, -2.868523446], [4.177495322, 5.932032003, 1.3695& +&53141], [1.43838904, 5.932032003, 1.369553141], 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[1.669964021, -4.151206984, -1.179248337], [4.827110901, -4.151206984, -2.16677456], [1.669964021, -4.151206984, -2.166& +&77456], [4.827110901, -2.078870433, -3.251584888], [1.669964021, -2.078870433, -3.251584888], [4.827110901, -3.066396655& +&, -3.251584888], [1.669964021, -3.066396655, -3.251584888], [3.742300573, -4.151206984, -3.251584888], [2.75477435, -4.1& +&51206984, -3.251584888], [4.153238866, -1.667932139, -3.567904837], [2.343836056, -1.667932139, -3.567904837], [4.153238& +&866, -3.477334949, -3.567904837], [2.343836056, -3.477334949, -3.567904837], [2.343836056, -4.467526933, -0.768310043], & +&[4.153238866, -4.467526933, -2.577712854], [2.343836056, -4.467526933, -2.577712854], [5.14343085, -3.477334949, -2.5777& +&12854], [1.353644072, -3.477334949, -2.577712854], [4.342276774, -4.580449406, -1.673011448], [2.154798148, -4.580449406& +&, -1.673011448], [4.342276774, -2.572633544, -3.68082731], [2.154798148, -2.572633544, -3.68082731], [5.256353323, -2.57& +&2633544, -2.766750762], [1.2407216, -2.572633544, -2.766750762], [3.248537461, -1.478894231, -3.68082731], [3.248537461,& +& -3.666372857, -3.68082731], [3.248537461, -4.580449406, -2.766750762] /), shape(sxyz_dimethylacetamide_xtb),order=(/2,1& +&/)) +real(wp), parameter, dimension(716) :: sarea_dimethylacetamide_xtb = (/ 0.161385165, 0.161385165, 0.161385165, 0.1613851& +&65, 0.412866318, 0.412866318, 0.412866318, 0.412866318, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271,& +& 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.& +&346175271, 0.346175271, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419& +&150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.404508178, 0.404508178, 0.404508& +&178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178& +&, 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0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425,& +& 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.& +&610796623, 0.610796623, 0.241185721, 0.241185721, 0.241185721, 0.241185721, 0.617017436, 0.617017436, 0.617017436, 0.617& +&017436, 0.617017436, 0.617017436, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349& +&488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488& +&, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0& +&.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.60& +&4526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.60452& +&6425, 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0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796& +&623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623& +&, 0.610796623, 0.610796623, 0.241185721, 0.241185721, 0.241185721, 0.241185721, 0.617017436, 0.617017436, 0.617017436, 0& +&.617017436, 0.617017436, 0.617017436, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.51& +&7349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.51734& +&9488, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.62640949& +&3, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.604526425, 0.604526425, & +&0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.6& +&04526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.610796623, 0.610796623, 0.6107& +&96623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.6107966& +&23, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.070423299, 0.180161591, 0.180161591, 0.151059761, 0.151059761,& +& 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.& +&182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176& +&514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345& +&189, 0.178345189, 0.070423299, 0.070423299, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761& +&, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0& +&.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.17& +&6514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.17834& +&5189, 0.178345189, 0.178345189, 0.070423299, 0.070423299, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.15105976& +&1, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, & +&0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.1& +&76514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.1783& +&45189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.070423299, 0.180161591, 0.180161591, 0.151059761, 0.1510597& +&61, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957,& +& 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.& +&176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178& +&345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423& +&299, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957& +&, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0& +&.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.17& +&8345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.07042& +&3299, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.15105976& +&1, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, & +&0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.1& +&76514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.1783& +&45189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.180161591, 0.180161591, 0.180161591, 0.180161591, 0.1510597& +&61, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957,& +& 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.& +&176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178& +&345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.070423299, 0.180161& +&591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761& +&, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0& +&.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.17& +&8345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.07042& +&3299, 0.070423299, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.15105976& +&1, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, & +&0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.1& +&76514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.1783& +&45189, 0.178345189 /) +real(wp), parameter, dimension(716) :: su_dimethylacetamide_xtb = (/ -0.012594763, -0.012472919, -0.012959054, -0.012959& +&054, -0.012283659, -0.012711683, -0.012283659, -0.012711683, -0.012228678, -0.012861, -0.011296863, -0.003160243, -0.012& +&228678, -0.012861, -0.011296863, -0.003160243, -0.012311554, -0.012394325, -0.012311554, -0.012394325, -0.012130784, -0.& +&013281621, -0.012130784, -0.013281621, -0.012432709, -0.00889215, -0.012432709, -0.00889215, -0.011992209, -0.007118766,& +& -0.013169371, -0.011992209, -0.007118766, -0.013169371, -0.012188817, -0.012082663, -0.012188817, -0.012082663, -0.0119& +&53301, -0.012818841, -0.005426719, -0.011953301, -0.012818841, -0.005426719, -0.012365838, -0.01209491, -0.012365838, -0& +&.01209491, -0.012101721, -0.011458785, -0.012101721, -0.011458785, -0.012203509, -0.011968101, -0.012233203, -0.01236162& +&9, -0.006357738, -0.012361629, -0.006357738, -0.012595275, -0.012595275, -0.012051031, -0.012051031, -0.012273055, -0.01& +&2273055, -0.000258452, -0.000258452, -0.001674746, 7.129e-06, -0.000650557, 0.00014299, -0.001674746, 7.129e-06, -0.0006& +&50557, 0.00014299, 2.2297e-05, 2.2297e-05, -0.001805313, 5.963e-05, -0.001805313, 5.963e-05, -0.00173943, -1.639e-06, -0& +&.000871043, -2.831e-06, -0.00173943, -1.639e-06, -0.000871043, -2.831e-06, -0.00094319, 0.000247339, -0.00094319, 0.0002& +&47339, -0.001085229, 8.6791e-05, -0.001085229, 8.6791e-05, -0.000838673, -0.000838673, 7.1923e-05, 7.1923e-05, -0.002495& +&44, -0.001313014, 0.000771004, 0.001149462, -0.00249544, -0.001313014, 0.000771004, 0.001149462, 0.001454265, 0.00145426& +&5, -0.000727724, 1.1776e-05, -0.000727724, 1.1776e-05, 0.000356729, -0.00035483, 0.002879948, 0.000356729, -0.00035483, & +&0.002879948, -0.001445691, -0.000347697, 0.000193259, 0.001707198, -0.001445691, -0.000347697, 0.000193259, 0.001707198,& +& 4.8286e-05, 4.8286e-05, 0.00077312, 0.00077312, 7.4e-08, -0.000721406, 0.000771506, -0.000721406, 0.000771506, 0.000160& +&406, 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0.00238415, 0.002811492, 0.002811492, 0.002321004, 0.001602947, 0.001421061, 0.001421061, -0.000687914, 0.0020632, 0& +&.002157206, -0.000687914, 0.0020632, 0.002157206, 0.001252924, 0.001245955, 0.001284224, 0.001066576, 0.001252924, 0.001& +&245955, 0.001284224, 0.001066576, 0.001083917, 0.001711174, 0.001083917, 0.001711174, 0.002151892, 0.002173875, 0.002151& +&892, 0.002173875, -0.00163084, 0.00164752, 0.001195575, -0.00163084, 0.00164752, 0.001195575, -0.002121108, 0.001182702,& +& 0.000895858, -0.002121108, 0.001182702, 0.000895858, 0.00146956, 0.001786701, 0.000199191, 0.00146956, 0.001786701, 0.0& +&00199191, 0.000287772, 0.001467841, 4.1769e-05, 0.001264624, 0.000287772, 0.001467841, 4.1769e-05, 0.001264624, 0.000384& +&358, 0.001722212, 0.000384358, 0.001722212, 0.002057473, 0.001943768, 0.002057473, 0.001943768, -0.000668087, 0.00145060& +&7, 0.001806647, 0.001916094, -0.000373131, 0.000378075, -0.000373131, 0.000378075, 0.001482654, 0.001482654, 0.001707265& +&, 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0.000655251, -0.001967766, -0.000293789, -0.001967766, -0.000293789, 0.001246, 0.001246, 0.004274631, 0.005486381, & +&0.005486381, 2.1184e-05, 2.1184e-05, 0.004514, 0.003166201, 0.004514, 0.003166201, 0.005124638, 0.005124638, 0.002533004& +&, 0.002533004, 0.003953371, 0.000497057, 0.003953371, 0.000497057, 0.002696846, 0.002696846, 0.005179816, 0.000380877, 0& +&.005179816, 0.000380877, 0.002674303, 0.002674303, 0.004677114, 0.000275777, 0.002159487, 0.00017289, 0.00017289, 0.0003& +&905, 0.0003905, 0.003767832, 0.003767832, 0.002608231, 0.003809843, 0.003790423, 0.003892149, 0.003220293, 0.003936068, & +&0.00350882, 0.003953029, 0.000331824, 0.000659479, 0.00094256, 0.003629649, 0.003789271, 8.6095e-05, 0.001991465, 0.0031& +&62455, 0.003923664, 0.003930384, 0.003033758, 0.001641996, 0.003835367, 0.00077684, 0.004067583, 0.001503353, 0.00401681& +&2, 0.001502855, 0.003052388, 0.003829696, 0.003933982, 0.000408802, 0.001418228, 0.002299837, 0.001077286, 0.00399177, 0& +&.004018273, 0.003387759, 0.003882483, 0.001364957, 0.002608231, 0.003809843, 0.003790423, 0.003892149, 0.003220293, 0.00& +&3936068, 0.00350882, 0.003953029, 0.000331824, 0.003629649, 0.003789271, 0.000659479, 0.00094256, 0.001991465, 0.0031624& +&55, 8.6095e-05, 0.003923664, 0.003930384, 0.003033758, 0.001641996, 0.003835367, 0.00077684, 0.004067583, 0.001503353, 0& +&.004016812, 0.001502855, 0.003052388, 0.003829696, 0.003933982, 0.000408802, 0.001418228, 0.002299837, 0.001077286, 0.00& +&399177, 0.004018273, 0.003387759, 0.003882483, 0.001364957, 0.002448397, 0.003492346, 0.003599495, 0.003551404, 0.003076& +&499, 0.003564499, 0.003091429, 0.003565067, 1.872e-06, 0.000729226, 0.000811448, 0.003321982, 0.003413994, 1e-09, 1.5922& +&e-05, 0.002148145, 0.002544918, 0.003569752, 0.003617829, 0.000742872, 0.002977605, 0.001127897, 0.003263042, 0.00090448& +&1, 0.003622516, 0.001134994, 0.003659067, 0.001841883, 0.002330925, 0.003513083, 0.003571, 1.4723e-05, 9.6339e-05, 0.001& +&554169, 0.001875676, 0.00092048, 0.003669757, 0.003533334, 0.003225563, 0.0033487, 0.000367636, 0.000611285, 0.003124779& +&, 0.002016056, 0.002016056, 8.373e-06, 8.373e-06, 0.003161526, 0.002872052, 0.003161526, 0.002872052, 0.001764443, 7.23e& +&-07, 0.001764443, 7.23e-07, -7.7379e-05, -7.7379e-05, 0.002993402, 0.001009492, 0.002993402, 0.001009492, 0.001287201, 0& +&.001287201, 0.003117252, 0.001307097, 0.003117252, 0.001307097, 0.000442167, 0.000442167, 0.00285277, 0.00140501, 0.0010& +&11671, 1.527e-06, 1.527e-06, 0.000587026, 0.000587026, 0.002767841, 0.002767841, 0.002448397, 0.003492346, 0.003599495, & +&0.003551404, 0.003076499, 0.003564499, 0.003091429, 0.003565067, 1.872e-06, 0.003321982, 0.003413994, 0.000729226, 0.000& +&811448, 0.002148145, 0.002544918, 1e-09, 1.5922e-05, 0.003569752, 0.003617829, 0.000742872, 0.002977605, 0.001127897, 0.& +&003263042, 0.000904481, 0.003622516, 0.001134994, 0.003659067, 0.001841883, 0.002330925, 0.003513083, 0.003571, 1.4723e-& +&05, 9.6339e-05, 0.001554169, 0.001875676, 0.00092048, 0.003669757, 0.003533334, 0.003225563, 0.0033487, 0.000367636, 0.0& +&00611285, 0.00315785, 0.003049033, 0.000322021, 0.003049033, 0.000322021, 1.985e-06, 1.985e-06, 0.00065149, 0.00065149, & +&0.003163577, 0.003242919, 0.003163577, 0.003242919, 0.003321158, 0.000821327, 0.003321158, 0.000821327, 0.002941398, 0.0& +&02155257, 0.002941398, 0.002155257, 0.000664429, 0.000664429, 0.001328001, 8.259e-06, 0.001328001, 8.259e-06, 0.00234129& +&4, 0.002341294, 0.003208137, 0.002686944, 0.003208137, 0.002686944, 0.002631737, 0.003169848, 0.002818855, 0.000972662, & +&0.000972662, 0.003362015, 0.003362015, 0.002717725, 0.004367024, 0.003899208, 0.004428662, 0.003483416, 0.004260631, 0.0& +&04311311, 0.004504744, 0.003717874, 0.004073887, 0.000534791, 0.001023734, 0.001433088, 0.004414044, 0.00027352, 0.00027& +&7545, 0.002486739, 0.002751003, 0.004370058, 0.004277339, 0.004325167, 0.000690612, 0.002168611, 0.004351522, 0.00432869& +&8, 0.00393365, 0.004388058, 2.5e-08, 0.000964778, 0.004491525, 0.001026772, 0.002817037, 0.003425352, 0.004647613, 1.847& +&6e-05, 0.002248069, 0.001204866, 0.004379737, 0.004364243, 0.002717725, 0.004367024, 0.003899208, 0.004428662, 0.0034834& +&16, 0.004260631, 0.004311311, 0.004504744, 0.000534791, 0.001023734, 0.003717874, 0.004073887, 0.00027352, 0.001433088, & +&0.004414044, 0.000277545, 0.002486739, 0.002751003, 0.004370058, 0.004277339, 0.004325167, 0.000690612, 0.002168611, 0.0& +&04351522, 0.004328698, 2.5e-08, 0.00393365, 0.004388058, 0.000964778, 0.004491525, 0.001026772, 0.002817037, 0.003425352& +&, 0.004647613, 1.8476e-05, 0.002248069, 0.001204866, 0.004379737, 0.004364243 /) +real(wp), parameter, dimension(716) :: spot_dimethylacetamide_xtb = (/ -0.141376534, -0.152783732, -0.12019327, -0.12019& +&327, -0.155184269, -0.117642077, -0.155184269, -0.117642077, -0.134208945, -0.123072021, -0.115265913, -0.101520497, -0.& +&134208945, -0.123072021, -0.115265913, -0.101520497, -0.156718309, -0.146190695, 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0.032577114, -0.016024771, 0.003454& +&439, -0.016024771, 0.003454439, 0.04079921, 0.049014443, 0.04079921, 0.049014443, -0.106476819, 0.023928844, 0.06534917,& +& -0.106476819, 0.023928844, 0.06534917, -0.084733191, 0.042560445, 0.053733645, -0.084733191, 0.042560445, 0.053733645, & +&-0.018760313, 0.009502464, 0.061977006, -0.018760313, 0.009502464, 0.061977006, -0.032624741, 0.026947707, -0.000218041,& +& 0.049631013, -0.032624741, 0.026947707, -0.000218041, 0.049631013, -0.038128198, 0.013266044, -0.038128198, 0.013266044& +&, 0.035613192, 0.05524186, 0.035613192, 0.05524186, -0.04866083, 0.014407045, 0.03205389, 0.055319062, -0.029240965, 0.0& +&43868878, -0.029240965, 0.043868878, 0.048081605, 0.048081605, 0.002025466, 0.031914544, 0.002025466, 0.031914544, -0.00& +&4817605, -0.004817605, -0.00314581, 0.045436808, 0.008335265, 0.008335265, -0.063316921, 0.019935015, 0.068877732, -0.06& +&3316921, 0.019935015, 0.068877732, -0.012373298, -0.002465188, 0.016277899, 0.028584701, -0.012373298, -0.002465188, 0.0& +&16277899, 0.028584701, 0.038462466, 0.053996941, 0.038462466, 0.053996941, -0.01269635, 0.00226835, -0.01269635, 0.00226& +&835, -0.082862563, 0.018350923, -0.082862563, 0.018350923, -0.020843251, 0.004349548, 0.051497957, -0.020843251, 0.00434& +&9548, 0.051497957, -0.09405504, 0.037834236, 0.056305777, -0.09405504, 0.037834236, 0.056305777, -0.037604251, -0.017710& +&707, 0.02047846, 0.049887088, -0.037604251, -0.017710707, 0.02047846, 0.049887088, -0.14803852, 0.030506115, 0.065302411& +&, -0.14803852, 0.030506115, 0.065302411, -0.033468363, 0.008833499, -0.033468363, 0.008833499, 0.027032028, 0.073588381,& +& -0.039147707, 0.010351886, -0.003766365, 0.024221498, -0.003766365, 0.024221498, -0.00618379, -0.00618379, -0.04365883,& +& 0.040867901, -0.04365883, 0.040867901, 0.04785323, 0.04785323, 0.080504891, 0.081944845, 0.081944845, 0.080605663, 0.08& +&0605663, 0.080099372, 0.081501428, 0.080099372, 0.081501428, 0.081891733, 0.081891733, 0.084803037, 0.084803037, 0.08074& +&0608, 0.083078766, 0.080740608, 0.083078766, 0.081244818, 0.081244818, 0.080404845, 0.083778586, 0.080404845, 0.08377858& +&6, 0.08528521, 0.08528521, 0.080329359, 0.084035293, 0.084343876, 0.080728759, 0.080728759, 0.081958627, 0.081958627, 0.& +&080917007, 0.080917007, 0.073779297, 0.06267721, 0.067068304, 0.07015499, 0.060138543, 0.062473941, 0.064143754, 0.06485& +&7109, 0.078190486, 0.075749618, 0.07646197, 0.071702292, 0.072182156, 0.079235423, 0.07143648, 0.073773865, 0.066741108,& +& 0.067842638, 0.062570224, 0.072211419, 0.070447996, 0.056078537, 0.063840189, 0.067950402, 0.067352646, 0.067961354, 0.& +&073550572, 0.069588161, 0.070826769, 0.078041159, 0.073493106, 0.074993427, 0.061691179, 0.065255074, 0.069199932, 0.059& +&545311, 0.06762477, 0.075149653, 0.073779297, 0.06267721, 0.067068304, 0.07015499, 0.060138543, 0.062473941, 0.064143754& +&, 0.064857109, 0.078190486, 0.071702292, 0.072182156, 0.075749618, 0.07646197, 0.07143648, 0.073773865, 0.079235423, 0.0& +&66741108, 0.067842638, 0.062570224, 0.072211419, 0.070447996, 0.056078537, 0.063840189, 0.067950402, 0.067352646, 0.0679& +&61354, 0.073550572, 0.069588161, 0.070826769, 0.078041159, 0.073493106, 0.074993427, 0.061691179, 0.065255074, 0.0691999& +&32, 0.059545311, 0.06762477, 0.075149653, 0.054016271, 0.036082821, 0.040012158, 0.055771765, 0.02979616, 0.037058135, 0& +&.035125345, 0.042034164, 0.033315354, 0.053457743, 0.05807565, 0.050123587, 0.054660142, 0.045968669, 0.065473783, 0.042& +&290165, 0.061721437, 0.04437837, 0.049779898, 0.024234811, 0.033318132, 0.046004868, 0.053978333, 0.021699692, 0.0383665& +&9, 0.033738984, 0.048942709, 0.036309214, 0.06215709, 0.045394203, 0.055437777, 0.039697195, 0.067341372, 0.04778335, 0.& +&060234785, 0.024190196, 0.043740929, 0.049689943, 0.030715385, 0.044585974, 0.028661179, 0.058178792, -0.020456079, -0.0& +&69572294, -0.069572294, -0.032173972, -0.032173972, -0.031322715, -0.011084269, -0.031322715, -0.011084269, -0.082364349& +&, 0.01254607, -0.082364349, 0.01254607, -0.096175247, -0.096175247, -0.034048625, -0.007802664, -0.034048625, -0.0078026& +&64, -0.051271101, -0.051271101, -0.047614968, -0.000737129, -0.047614968, -0.000737129, -0.118584069, -0.118584069, -0.0& +&54556646, 0.002096494, -0.126401049, -0.066015466, -0.066015466, -0.01887924, -0.01887924, -0.020222856, -0.020222856, 0& +&.054016271, 0.036082821, 0.040012158, 0.055771765, 0.02979616, 0.037058135, 0.035125345, 0.042034164, 0.033315354, 0.050& +&123587, 0.054660142, 0.053457743, 0.05807565, 0.042290165, 0.061721437, 0.045968669, 0.065473783, 0.04437837, 0.04977989& +&8, 0.024234811, 0.033318132, 0.046004868, 0.053978333, 0.021699692, 0.03836659, 0.033738984, 0.048942709, 0.036309214, 0& +&.06215709, 0.045394203, 0.055437777, 0.039697195, 0.067341372, 0.04778335, 0.060234785, 0.024190196, 0.043740929, 0.0496& +&89943, 0.030715385, 0.044585974, 0.028661179, 0.058178792, -0.010578491, -0.042414774, 0.006755211, -0.042414774, 0.0067& +&55211, -0.02447159, -0.02447159, -0.102975889, -0.102975889, -0.017238749, -0.005010081, -0.017238749, -0.005010081, -0.& +&04725163, 0.008753524, -0.04725163, 0.008753524, -0.020920406, -0.004369419, -0.020920406, -0.004369419, -0.063412713, -& +&0.063412713, -0.034402014, 0.002462334, -0.034402014, 0.002462334, -0.06999378, -0.06999378, -0.027583556, 0.000881424, & +&-0.027583556, 0.000881424, -0.071277343, -0.030872318, 0.002921359, -0.012941686, -0.012941686, -0.011150947, -0.0111509& +&47, 0.056737885, 0.033607094, 0.038176165, 0.059522916, 0.025950414, 0.031930006, 0.035139829, 0.040890906, 0.051223855,& +& 0.058922833, 0.053809121, 0.063045678, 0.03932437, 0.070845287, 0.081668367, 0.018293671, 0.04375041, 0.029838885, 0.05& +&4681628, 0.044480307, 0.051766126, 0.015774654, 0.029927441, 0.036762082, 0.049701972, 0.044973615, 0.060335875, 0.07228& +&2449, 0.032196877, 0.067627207, 0.045972079, 0.069005942, 0.027139467, 0.042937024, 0.022624481, 0.058353539, 0.01885445& +&6, 0.043657114, 0.051664558, 0.056737885, 0.033607094, 0.038176165, 0.059522916, 0.025950414, 0.031930006, 0.035139829, & +&0.040890906, 0.053809121, 0.063045678, 0.051223855, 0.058922833, 0.081668367, 0.03932437, 0.070845287, 0.018293671, 0.04& +&375041, 0.029838885, 0.054681628, 0.044480307, 0.051766126, 0.015774654, 0.029927441, 0.036762082, 0.049701972, 0.072282& +&449, 0.044973615, 0.060335875, 0.032196877, 0.067627207, 0.045972079, 0.069005942, 0.027139467, 0.042937024, 0.022624481& +&, 0.058353539, 0.018854456, 0.043657114, 0.051664558 /) diff --git a/DB/xtb/dimethylformamide.fh b/DB/xtb/dimethylformamide.fh new file mode 100644 index 0000000..e524aaf --- /dev/null +++ b/DB/xtb/dimethylformamide.fh @@ -0,0 +1,441 @@ +!>COSMO file for dimethylformamide from xtb +real(wp), parameter :: area_dimethylformamide_xtb = 219.6338908513113, volume_dimethylformamide_xtb = 0, energy_dimethyl& +&formamide_xtb = -16.9969350146 +integer, parameter, dimension(12) :: aid_dimethylformamide_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12 /) +real(wp), parameter, dimension(12,3) :: axyz_dimethylformamide_xtb = reshape(btoa*(/ [4.64294049605202, -0.0343087278539& +&5, 0.0], [0.30527262779313, -0.12934755781487, 0.0], [-0.03486483440711, 2.6040085374692, 0.0], [-1.97823359995471, -1.6& +&6819788049295, 0.0], [2.61164082279129, -1.18964148896495, 0.0], [-1.09484717917879, 3.18776726903355, 1.682179149158], & +&[-1.09484717917879, 3.18776726903355, -1.682179149158], [1.81288996667485, 3.51841094817582, 0.0], [-3.11761452257945, -& +&1.26479719287947, 1.68325162310815], [-1.4710158709596, -3.67000596404566, 0.0], [-3.11761452257945, -1.26479719287947, & +&-1.68325162310815], [2.53610482295555, -3.27685802935039, 0.0] /), shape(axyz_dimethylformamide_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(12) :: aelement_dimethylformamide_xtb = (/ 'o', 'n', 'c', 'c', 'c', 'h', 'h', 'h'& +&, 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(604) :: sid_dimethylformamide_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & +&1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & +&1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & +&2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, & +&3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, & +&3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, & +&4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, & +&4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, & +&5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, & +&6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, & +&7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, & +&8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, & +&9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 10, 10, 10, 10, 10, 1& +&0, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 1& +&0, 10, 10, 10, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 1& +&1, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 1& +&2, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 /) +real(wp), parameter, dimension(604,3) :: sxyz_dimethylformamide_xtb = reshape(btoa*(/ [8.10412214, -0.034308728, 0.0], [& +&4.642940496, 3.426872916, 0.0], [4.642940496, -0.034308728, 3.461181644], [4.642940496, -0.034308728, -3.461181644], [6.& +&64125465, 1.964005426, 1.998314154], [6.64125465, -2.032622882, 1.998314154], [6.64125465, 1.964005426, -1.998314154], [& +&6.64125465, -2.032622882, -1.998314154], [5.283659335, 0.606410111, 3.340469595], [4.002221657, 0.606410111, 3.340469595& +&], [5.283659335, -0.675027567, 3.340469595], [4.002221657, -0.675027567, 3.340469595], [5.283659335, 0.606410111, -3.340& +&469595], [4.002221657, 0.606410111, -3.340469595], [5.283659335, -0.675027567, -3.340469595], [4.002221657, -0.675027567& +&, -3.340469595], [5.283659335, 3.306160867, 0.640718839], [4.002221657, 3.306160867, 0.640718839], [5.283659335, -3.3747& +&78322, 0.640718839], [5.283659335, 3.306160867, -0.640718839], [4.002221657, 3.306160867, -0.640718839], [5.283659335, -& +&3.374778322, -0.640718839], [7.983410091, 0.606410111, 0.640718839], [7.983410091, -0.675027567, 0.640718839], [7.983410& +&091, 0.606410111, -0.640718839], [7.983410091, -0.675027567, -0.640718839], [7.032613155, 2.355363932, 0.747467414], [7.& +&032613155, -2.423981387, 0.747467414], [7.032613155, 2.355363932, -0.747467414], [7.032613155, -2.423981387, -0.74746741& +&4], [7.032613155, 0.713158687, 2.389672659], [7.032613155, -0.781776142, 2.389672659], [7.032613155, 0.713158687, -2.389& +&672659], [7.032613155, -0.781776142, -2.389672659], [5.390407911, 2.355363932, 2.389672659], [3.895473082, 2.355363932, & +&2.389672659], [5.390407911, -2.423981387, 2.389672659], [5.390407911, 2.355363932, -2.389672659], [3.895473082, 2.355363& +&932, -2.389672659], [5.390407911, -2.423981387, -2.389672659], [6.012493637, 1.335244413, 2.868523446], [3.273387355, 1.& +&335244413, 2.868523446], [6.012493637, -1.403861869, 2.868523446], [6.012493637, 1.335244413, -2.868523446], [3.27338735& +&5, 1.335244413, -2.868523446], [6.012493637, -1.403861869, -2.868523446], [6.012493637, 2.834214718, 1.369553141], [6.01& +&2493637, -2.902832174, 1.369553141], [6.012493637, 2.834214718, -1.369553141], [6.012493637, -2.902832174, -1.369553141]& +&, [7.511463942, 1.335244413, 1.369553141], [7.511463942, -1.403861869, 1.369553141], [7.511463942, 1.335244413, -1.36955& +&3141], [7.511463942, -1.403861869, -1.369553141], [6.298662598, 3.005158774, 0.0], [6.298662598, -3.07377623, 0.0], [7.6& +&82407998, 1.621413374, 0.0], [7.682407998, -1.690030829, 0.0], [6.298662598, -0.034308728, 3.039467502], [6.298662598, -& +&0.034308728, -3.039467502], [7.682407998, -0.034308728, 1.655722102], [7.682407998, -0.034308728, -1.655722102], [4.6429& +&40496, 1.621413374, 3.039467502], [4.642940496, -1.690030829, 3.039467502], [4.642940496, 1.621413374, -3.039467502], [4& +&.642940496, -1.690030829, -3.039467502], [4.642940496, 3.005158774, 1.655722102], [4.642940496, 3.005158774, 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+&0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.1& +&82903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.1765& +&14367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.1783451& +&89, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.070423299, 0.070423299, 0.180161591, 0.180161591,& +& 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.& +&151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182& +&903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514& +&367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189& +&, 0.178345189, 0.070423299, 0.070423299, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0& +&.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.18& +&2903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.17651& +&4367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.17834518& +&9, 0.178345189, 0.178345189, 0.070423299, 0.070423299, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, & +&0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.1& +&82903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.1765& +&14367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.1783451& +&89, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.180161591, 0.180161591,& +& 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.& +&182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176& +&514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514& +&367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299& +&, 0.070423299, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0& +&.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.18& +&2903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.17651& +&4367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.17834518& +&9, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.180161591, 0.180161591, 0.180161591, 0.180161591, 0.151059761, & +&0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.1& +&82903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.1765& +&14367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.1783451& +&89 /) +real(wp), parameter, dimension(604) :: su_dimethylformamide_xtb = (/ -0.01160961, -0.011225116, -0.011900282, -0.0119002& +&82, -0.011517068, -0.011262227, -0.011517068, -0.011262227, -0.011422291, -0.011205724, -0.011736328, -0.002325255, -0.0& +&11422291, -0.011205724, -0.011736328, -0.002325255, -0.01131567, -0.011214055, -0.000320653, -0.01131567, -0.011214055, & +&-0.000320653, -0.011580685, -0.011427607, -0.011580685, -0.011427607, -0.011601304, -0.011214281, -0.011601304, -0.01121& +&4281, -0.011373721, -0.011183175, -0.011373721, -0.011183175, -0.011151486, -0.01155617, -0.00759526, -0.011151486, -0.0& +&1155617, -0.00759526, -0.011194218, -0.008082707, -0.01151522, -0.011194218, -0.008082707, -0.01151522, -0.011495225, -0& +&.011006205, -0.011495225, -0.011006205, -0.011557833, -0.011089905, -0.011557833, -0.011089905, -0.011607601, -0.0117081& +&46, -0.011466273, -0.011114274, -0.011275831, -0.011275831, -0.011419588, -0.011419588, -0.011427096, -0.003077878, -0.0& +&11427096, -0.003077878, -0.011141888, -0.011141888, 0.000288568, 0.000288568, -0.000390661, -0.000390661, -0.000256928, & +&0.000832462, -0.000602071, 0.000540764, -0.000256928, 0.000832462, -0.000602071, 0.000540764, -3.331e-06, 0.000545803, -& +&3.331e-06, 0.000545803, -0.000295352, 1.0779e-05, -0.000295352, 1.0779e-05, -0.001137045, 0.000525123, -0.000168461, 2.6& +&89e-05, -0.001137045, 0.000525123, -0.000168461, 2.689e-05, -0.001075452, 0.000716744, -0.001075452, 0.000716744, 0.0002& +&26284, 6.4199e-05, 0.000226284, 6.4199e-05, 2.5914e-05, 2.5914e-05, 0.002366466, 0.001767289, 0.001883167, 0.001883167, & +&0.001923534, 0.001794529, 0.001923534, 0.001794529, 0.00208413, 0.001272907, 0.001562807, 0.001670949, 0.00208413, 0.001& +&272907, 0.001562807, 0.001670949, 0.001961837, 0.001984542, 0.001961837, 0.001984542, -0.001620042, 0.002582003, 0.00209& +&1283, -0.001620042, 0.002582003, 0.002091283, 0.001509603, 0.002564708, 0.001509603, 0.002564708, 0.00052519, 0.00109150& +&1, -0.001479918, 0.002078151, 0.00052519, 0.001091501, -0.001479918, 0.002078151, 0.002319113, 0.002246447, 0.002319113,& +& 0.002246447, 0.002149391, 0.000876681, -0.000177694, 0.001570158, 0.002149391, 0.000876681, -0.000177694, 0.001570158, & +&0.002147923, 0.002483651, 0.002147923, 0.002483651, 0.000158391, 0.002156093, 0.000158391, 0.002156093, 0.002041917, 0.0& +&02184474, -0.000200163, 0.002858662, 0.0008284, 0.001087584, 0.0008284, 0.001087584, -0.001572821, 0.002233273, -0.00157& +&2821, 0.002233273, 0.001932405, 0.000637945, 0.001932405, 0.000637945, 0.002398567, 0.002398567, 0.002945398, 0.00142325& +&, 0.002377495, 0.002377495, 0.002444863, 0.002540861, 0.002882299, 0.002444863, 0.002540861, 0.002882299, 0.002153267, 0& +&.001600183, 0.002265676, 0.002351686, 0.002153267, 0.001600183, 0.002265676, 0.002351686, 0.001124661, 0.002263111, 0.00& +&1124661, 0.002263111, 0.002886442, 0.002699582, 0.002886442, 0.002699582, 0.002720232, 0.001151545, 0.002255828, 0.00272& +&0232, 0.001151545, 0.002255828, 0.00104921, 0.00230396, 0.00104921, 0.00230396, 0.002302585, 0.002744629, 0.002623346, 0& +&.002302585, 0.002744629, 0.002623346, 0.000145298, 0.001142209, 0.002014479, 0.002597447, 0.000145298, 0.001142209, 0.00& +&2014479, 0.002597447, 0.002523643, 0.002229664, 0.002694674, 0.002523643, 0.002229664, 0.002694674, 0.00244983, 0.002674& +&731, 0.00244983, 0.002674731, 0.001708744, 0.000932973, 0.002661912, 0.002765683, 0.001897186, 0.001226026, 0.00109397, & +&0.001226026, 0.00109397, 0.002424518, 0.002424518, 0.001776684, 0.002579255, 0.001776684, 0.002579255, 0.002276995, 0.00& +&2276995, 0.001776804, -0.000616703, -0.000616703, 7.7e-07, -0.001648631, 0.001364676, 7.7e-07, -0.001648631, 0.001364676& +&, -0.002185521, 0.000374784, -0.001270995, 0.000944547, -0.002185521, 0.000374784, -0.001270995, 0.000944547, 0.00159215& +&7, 0.002498589, 0.001592157, 0.002498589, 0.000163342, 0.000163342, -0.001708818, -0.001708818, 0.000395999, -0.00170187& +&5, 0.000395999, -0.001701875, -0.000543509, 0.00075577, 0.001725331, -0.000543509, 0.00075577, 0.001725331, -0.001230887& +&, 0.000317937, -0.001591221, 0.001859645, -0.001230887, 0.000317937, -0.001591221, 0.001859645, 0.000123466, 0.000312275& +&, 0.00269992, 0.000123466, 0.000312275, 0.00269992, -0.001037654, -0.001037654, -0.000192717, 0.003286483, -0.00072294, & +&-0.002325137, 0.001399707, -0.002325137, 0.001399707, 5.4253e-05, 5.4253e-05, -0.001181429, 0.000804609, -0.001181429, 0& +&.000804609, 0.001841944, 0.001841944, 0.001989749, 6.9897e-05, 0.004063495, 0.000286835, 0.004123022, 0.003090794, 0.003& +&95486, 0.004133292, 0.003294274, 0.00404266, 0.000244007, 0.002021294, 3.1e-07, 0.003756091, 0.002866897, 0.00071309, 0.& +&000102776, 0.003860682, 0.000526141, 4.0539e-05, 0.004133667, 0.004207186, 0.00330211, 0.004110463, 0.001528276, 0.00272& +&7301, 0.004183401, 0.000441115, 0.004079014, 0.000379991, 0.003965729, 0.00417292, 0.003280499, 1.79e-07, 0.001705915, 0& +&.002735853, 0.000188868, 0.001437553, 0.00416145, 0.004071399, 0.004180248, 0.002662267, 0.003246382, 0.001989749, 6.989& +&7e-05, 0.004063495, 0.000286835, 0.004123022, 0.003090794, 0.00395486, 0.004133292, 0.003294274, 0.00404266, 3.1e-07, 0.& +&000244007, 0.002021294, 0.00071309, 0.000102776, 0.003756091, 0.002866897, 0.000526141, 0.003860682, 4.0539e-05, 0.00413& +&3667, 0.004207186, 0.00330211, 0.004110463, 0.001528276, 0.002727301, 0.004183401, 0.000441115, 0.004079014, 0.000379991& +&, 0.003965729, 1.79e-07, 0.00417292, 0.003280499, 0.001705915, 0.002735853, 0.000188868, 0.001437553, 0.00416145, 0.0040& +&71399, 0.004180248, 0.002662267, 0.003246382, 0.003686364, 0.000982459, 0.003689729, 0.003689729, 8.095e-06, 8.095e-06, & +&0.002547443, 1.9714e-05, 0.002547443, 1.9714e-05, 0.003516832, 0.002350879, 0.003516832, 0.002350879, 0.003467623, 0.003& +&467623, 0.003273206, 0.00070022, 0.003273206, 0.00070022, 0.001416326, 0.001416326, 0.001826316, 0.001826316, 0.00337511& +&3, 0.003375113, 0.003654841, 0.003654841, 0.003719156, 0.003248138, 0.000732452, 0.000732452, 0.002566897, 0.002566897, & +&2e-09, 2e-09, 0.000541915, 0.000541915, 0.002578409, 0.004384658, 0.004476163, 0.003879021, 0.004132479, 0.004425146, 0.& +&003594969, 0.004462097, 0.001276689, 0.00413362, 0.003592522, 0.000965627, 0.00036521, 0.003968489, 0.001028312, 0.00032& +&2411, 0.004493877, 0.004387595, 0.003012812, 0.004355352, 0.000166559, 0.002423164, 0.002407526, 0.004427699, 0.00063235& +&5, 0.004471889, 0.004009135, 0.000608956, 0.004576117, 0.004011548, 7e-08, 0.001161147, 0.002824519, 0.000717111, 0.0013& +&13324, 0.004468855, 0.004341801, 0.004503265, 0.003359795, 0.002773796, 4.71e-07, 0.004171685, 0.004095734, 0.000857862,& +& 0.004095734, 0.000857862, 8.85e-07, 8.85e-07, 0.004167212, 0.004106484, 0.004167212, 0.004106484, 0.004297534, 0.001753& +&32, 0.004297534, 0.00175332, 0.000615796, 0.000615796, 0.00386825, 0.00304847, 0.00386825, 0.00304847, 0.001610905, 7.29& +&79e-05, 0.001610905, 7.2979e-05, 0.004193261, 0.003666484, 0.004193261, 0.003666484, 0.003037535, 0.003037535, 0.0040665& +&14, 0.003801146, 0.00369059, 1.0834e-05, 0.001345696, 0.001345696, 0.004189921, 0.004189921, 0.002578409, 0.004384658, 0& +&.004476163, 0.003879021, 0.004132479, 0.004425146, 0.003594969, 0.004462097, 0.001276689, 0.000965627, 0.00036521, 0.004& +&13362, 0.003592522, 0.000322411, 0.003968489, 0.001028312, 0.004493877, 0.004387595, 0.003012812, 0.004355352, 0.0001665& +&59, 0.002423164, 0.002407526, 0.004427699, 0.000632355, 0.004471889, 0.004009135, 0.000608956, 7e-08, 0.004576117, 0.004& +&011548, 0.001161147, 0.002824519, 0.000717111, 0.001313324, 0.004468855, 0.004341801, 0.004503265, 0.003359795, 0.002773& +&796, 4.71e-07, 0.000722162, 6.0032e-05, 0.000290714, 6.0032e-05, 0.000290714, 0.000450555, 0.000705648, 0.000450555, 0.0& +&00705648, 0.000176452, 0.00046849, 0.000176452, 0.00046849, 0.000221779, 0.000240413, 0.000221779, 0.000240413, -1.7767e& +&-05, 1.7727e-05, -1.7767e-05, 1.7727e-05, 0.000237929, 0.000468877, 0.000237929, 0.000468877, -0.000103841, -0.000103841& +&, 0.000266108, 0.000377291, -0.000214993, 5.5405e-05, 5.5405e-05, 0.000446782, 0.000446782 /) +real(wp), parameter, dimension(604) :: spot_dimethylformamide_xtb = (/ -0.151264715, -0.107439677, -0.11123887, -0.11123& +&887, -0.141394875, -0.130046408, -0.141394875, -0.130046408, -0.123647867, -0.10240878, -0.11835285, -0.093830279, -0.12& +&3647867, -0.10240878, -0.11835285, -0.093830279, -0.121995378, -0.089452724, -0.093219351, -0.121995378, -0.089452724, -& +&0.093219351, -0.151495471, -0.148829426, -0.151495471, -0.148829426, -0.14519621, -0.132827943, -0.14519621, -0.13282794& +&3, -0.14362535, -0.139795914, -0.14362535, -0.139795914, -0.126852972, -0.100615385, -0.107319746, -0.126852972, -0.1006& +&15385, -0.107319746, -0.13422618, -0.088541811, -0.125081172, -0.13422618, -0.088541811, -0.125081172, -0.134123676, -0.& +&114618599, -0.134123676, -0.114618599, -0.148729341, -0.142418187, -0.148729341, -0.142418187, -0.137180775, -0.11807639& +&2, -0.150408809, -0.143045865, -0.13435311, -0.13435311, -0.147837669, -0.147837669, -0.116091666, -0.098720168, -0.1160& +&91666, -0.098720168, -0.112185533, -0.112185533, 0.01552979, 0.01552979, -0.054118393, -0.054118393, -0.000496641, 0.030& +&545888, 0.003387992, 0.031630094, -0.000496641, 0.030545888, 0.003387992, 0.031630094, -0.091150615, 0.076134296, -0.091& +&150615, 0.076134296, 0.021568505, 0.050454407, 0.021568505, 0.050454407, -0.023870125, 0.05570922, -0.00770344, 0.056713& +&351, -0.023870125, 0.05570922, -0.00770344, 0.056713351, -0.033035968, 0.056108335, -0.033035968, 0.056108335, 0.0238674& +&44, 0.024939625, 0.023867444, 0.024939625, 0.049756376, 0.049756376, 0.069397724, 0.030635186, 0.029256387, 0.029256387,& +& 0.001007769, 0.058320961, 0.001007769, 0.058320961, 0.018498162, 0.045105966, 0.01089252, 0.040284562, 0.018498162, 0.0& +&45105966, 0.01089252, 0.040284562, 0.025080911, 0.036560733, 0.025080911, 0.036560733, -0.085716642, 0.065459568, 0.0759& +&08894, -0.085716642, 0.065459568, 0.075908894, 0.000778396, 0.053551469, 0.000778396, 0.053551469, -0.027240052, 0.06771& +&8353, -0.063938241, 0.071410268, -0.027240052, 0.067718353, -0.063938241, 0.071410268, 0.022999674, 0.044262706, 0.02299& +&9674, 0.044262706, 0.007421991, 0.057759623, -0.016782334, 0.056503735, 0.007421991, 0.057759623, -0.016782334, 0.056503& +&735, 0.016522661, 0.045838091, 0.016522661, 0.045838091, -0.029804635, 0.062937841, -0.029804635, 0.062937841, 0.0148821& +&02, 0.045133655, -0.026095597, 0.058930232, -0.013046027, 0.060765388, -0.013046027, 0.060765388, -0.09300426, 0.0706673& +&27, -0.09300426, 0.070667327, 0.034598262, 0.024098712, 0.034598262, 0.024098712, 0.032163848, 0.032163848, 0.067640648,& +& 0.064901081, 0.05266503, 0.05266503, 0.07663772, 0.038796266, 0.061668937, 0.07663772, 0.038796266, 0.061668937, 0.0434& +&321, 0.064273516, 0.043209536, 0.059299433, 0.0434321, 0.064273516, 0.043209536, 0.059299433, 0.062900419, 0.062338, 0.0& +&62900419, 0.062338, 0.070205194, 0.066183235, 0.070205194, 0.066183235, 0.07291533, 0.047252856, 0.060377349, 0.07291533& +&, 0.047252856, 0.060377349, 0.079405751, 0.070800146, 0.079405751, 0.070800146, 0.073131265, 0.048254297, 0.056360831, 0& +&.073131265, 0.048254297, 0.056360831, 0.030342044, 0.075270357, 0.037177928, 0.0624169, 0.030342044, 0.075270357, 0.0371& +&77928, 0.0624169, 0.077820834, 0.052652364, 0.059500834, 0.077820834, 0.052652364, 0.059500834, 0.07449051, 0.064684568,& +& 0.07449051, 0.064684568, 0.075741529, 0.057271238, 0.060434096, 0.070980016, 0.062109305, 0.027397133, 0.073991675, 0.0& +&27397133, 0.073991675, 0.072604477, 0.072604477, 0.057685322, 0.050603999, 0.057685322, 0.050603999, 0.057595026, 0.0575& +&95026, 0.01136726, -0.027284693, -0.027284693, -0.176497337, -0.058843645, 0.044941415, -0.176497337, -0.058843645, 0.04& +&4941415, -0.054961122, -0.015326644, -0.037901514, -0.00506433, -0.054961122, -0.015326644, -0.037901514, -0.00506433, -& +&0.004473205, 0.024521539, -0.004473205, 0.024521539, -0.172256809, -0.172256809, -0.064794899, -0.064794899, -0.15264458& +&4, -0.101236632, -0.152644584, -0.101236632, -0.087969223, -0.019441797, 0.014030823, -0.087969223, -0.019441797, 0.0140& +&30823, -0.101786945, 0.002020622, -0.049257347, 0.018674299, -0.101786945, 0.002020622, -0.049257347, 0.018674299, -0.14& +&8509113, -0.027853834, 0.037673488, -0.148509113, -0.027853834, 0.037673488, -0.10915599, -0.10915599, -0.032376214, 0.0& +&54658366, -0.11003024, -0.084065831, 0.015558389, -0.084065831, 0.015558389, -0.176970145, -0.176970145, -0.043931866, -& +&0.010485812, -0.043931866, -0.010485812, 0.005119429, 0.005119429, 0.076393571, 0.057927171, 0.051162779, 0.042719139, 0& +&.060933578, 0.072524895, 0.047366218, 0.054370303, 0.047236279, 0.055885619, 0.053700404, 0.058236101, 0.06249545, 0.071& +&727693, 0.076640466, 0.076204621, 0.081052814, 0.064580356, 0.069691052, 0.036361616, 0.063654731, 0.067861704, 0.048896& +&258, 0.055254866, 0.06299854, 0.044048017, 0.057694486, 0.040995268, 0.063081349, 0.048553761, 0.059217058, 0.066344715,& +& 0.076122023, 0.076477454, 0.063674201, 0.07016691, 0.083185421, 0.040066368, 0.060751781, 0.069932545, 0.051235539, 0.0& +&53378784, 0.053603579, 0.076393571, 0.057927171, 0.051162779, 0.042719139, 0.060933578, 0.072524895, 0.047366218, 0.0543& +&70303, 0.047236279, 0.055885619, 0.06249545, 0.053700404, 0.058236101, 0.076204621, 0.081052814, 0.071727693, 0.07664046& +&6, 0.069691052, 0.064580356, 0.036361616, 0.063654731, 0.067861704, 0.048896258, 0.055254866, 0.06299854, 0.044048017, 0& +&.057694486, 0.040995268, 0.063081349, 0.048553761, 0.059217058, 0.076477454, 0.066344715, 0.076122023, 0.063674201, 0.07& +&016691, 0.083185421, 0.040066368, 0.060751781, 0.069932545, 0.051235539, 0.053378784, 0.053603579, -0.082714643, 0.02375& +&7143, -0.009711562, -0.009711562, 0.00069195, 0.00069195, 0.016232999, 0.030820161, 0.016232999, 0.030820161, -0.0585510& +&01, -0.106337727, -0.058551001, -0.106337727, -0.011936988, -0.011936988, -0.0325142, -0.067654214, -0.0325142, -0.06765& +&4214, 0.010905205, 0.010905205, -0.005481489, -0.005481489, 0.005403156, 0.005403156, -0.032591825, -0.032591825, 0.0028& +&5388, -0.031590707, -0.028216534, -0.028216534, -0.067119698, -0.067119698, 0.018337788, 0.018337788, 0.022858868, 0.022& +&858868, 0.083455874, 0.070044384, 0.078403356, 0.076834458, 0.069034597, 0.071889202, 0.068853874, 0.071448946, 0.086141& +&988, 0.081420227, 0.081036389, 0.086477165, 0.086194192, 0.082815065, 0.081339201, 0.088571747, 0.076218914, 0.075657239& +&, 0.074611562, 0.077261313, 0.073737775, 0.075277206, 0.068422511, 0.074770556, 0.068790068, 0.07369213, 0.081952441, 0.& +&079807668, 0.079658138, 0.078719649, 0.091093941, 0.086922792, 0.084434218, 0.083596938, 0.066030513, 0.073610305, 0.078& +&053591, 0.072683643, 0.071641008, 0.081182991, 0.079188085, 0.062408035, 0.058651387, 0.073653794, 0.058651387, 0.073653& +&794, 0.066588627, 0.066588627, 0.060696754, 0.064596458, 0.060696754, 0.064596458, 0.057418497, 0.073080085, 0.057418497& +&, 0.073080085, 0.059646201, 0.059646201, 0.061969454, 0.067499913, 0.061969454, 0.067499913, 0.06155065, 0.074315331, 0.& +&06155065, 0.074315331, 0.059229595, 0.068144206, 0.059229595, 0.068144206, 0.058645303, 0.058645303, 0.058247525, 0.0684& +&85576, 0.058444427, 0.078580607, 0.066714914, 0.066714914, 0.063229748, 0.063229748, 0.083455874, 0.070044384, 0.0784033& +&56, 0.076834458, 0.069034597, 0.071889202, 0.068853874, 0.071448946, 0.086141988, 0.086477165, 0.086194192, 0.081420227,& +& 0.081036389, 0.088571747, 0.082815065, 0.081339201, 0.076218914, 0.075657239, 0.074611562, 0.077261313, 0.073737775, 0.& +&075277206, 0.068422511, 0.074770556, 0.068790068, 0.07369213, 0.081952441, 0.079807668, 0.091093941, 0.079658138, 0.0787& +&19649, 0.086922792, 0.084434218, 0.083596938, 0.066030513, 0.073610305, 0.078053591, 0.072683643, 0.071641008, 0.0811829& +&91, 0.079188085, 0.011752176, -0.019101584, 0.037938438, -0.019101584, 0.037938438, 0.004286163, 0.019052046, 0.00428616& +&3, 0.019052046, -0.021753965, 0.046326074, -0.021753965, 0.046326074, -0.000187812, 0.018893956, -0.000187812, 0.0188939& +&56, -0.013942026, 0.026972988, -0.013942026, 0.026972988, -0.005801675, 0.028183392, -0.005801675, 0.028183392, -0.04008& +&8313, -0.040088313, -0.00837776, 0.032764626, -0.039558208, 0.007307683, 0.007307683, 0.010781194, 0.010781194 /) diff --git a/DB/xtb/dimethylpyridine.fh b/DB/xtb/dimethylpyridine.fh new file mode 100644 index 0000000..be91ed4 --- /dev/null +++ b/DB/xtb/dimethylpyridine.fh @@ -0,0 +1,586 @@ +!>COSMO file for dimethylpyridine from xtb +real(wp), parameter :: area_dimethylpyridine_xtb = 314.7176591130611, volume_dimethylpyridine_xtb = 0, energy_dimethylpy& +&ridine_xtb = -22.5009747678 +integer, parameter, dimension(17) :: aid_dimethylpyridine_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 /) +real(wp), parameter, dimension(17,3) :: axyz_dimethylpyridine_xtb = reshape(btoa*(/ [-1.96391903781304, -2.8384197835534& +&6, 0.0], [0.32902324446648, 1.10196744838699, 0.0], [0.22760319830336, -1.56051772781523, 0.0], [-1.95134520374319, 2.41& +&142324818173, 0.0], [2.81441689343415, 2.47195832367851, 0.0], [2.61422718470004, -3.09332369474773, 0.0], [-4.225734464& +&6925, 1.09130175542586, 0.0], [-4.13481340892761, -1.52721030734187, 0.0], [-1.94605392802524, 4.46689043287712, 0.0], [& +&2.52663807448073, 4.51711705382075, 0.0], [3.94593721563214, 1.97659044890438, 1.66332364242911], [3.94593721563214, 1.9& +&7659044890438, -1.66332364242911], [3.77476884200714, -2.66347604109693, 1.66223825526376], [2.16863791227543, -5.107132& +&23218521, 0.0], [3.77476884200714, -2.66347604109693, -1.66223825526376], [-6.02690364833543, 2.07409555719907, 0.0], [-& +&5.87035397288608, -2.63475757486379, 0.0] /), shape(axyz_dimethylpyridine_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(17) :: aelement_dimethylpyridine_xtb = (/ 'n', 'c', 'c', 'c', 'c', 'c', 'c', 'c',& +& 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(807) :: sid_dimethylpyridine_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& +&, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2& +&, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3& +&, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4& +&, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5& +&, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5& +&, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6& +&, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6& +&, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7& +&, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7& +&, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8& +&, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9& +&, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 10, 10, 10, 10, 10, 10, 10, 10,& +& 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10,& +& 10, 10, 10, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11,& +& 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12,& +& 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 13, 13, 13, 13, 13, 13, 13,& +& 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13,& +& 13, 13, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14,& +& 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15,& +& 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16,& +& 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16,& +& 16, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17,& +& 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17 /) +real(wp), parameter, dimension(807,3) :: sxyz_dimethylpyridine_xtb = reshape(btoa*(/ [-1.963919038, -7.0257022, 0.0], [-& +&1.963919038, -2.838419784, 4.187282417], [-1.963919038, -2.838419784, -4.187282417], [0.453609593, -5.255948414, 2.41752& +&863], [-4.381447668, -5.255948414, 2.41752863], [0.453609593, -5.255948414, -2.41752863], [-4.381447668, -5.255948414, -& +&2.41752863], [-1.188787593, -2.063288339, 4.041246902], [-2.739050483, -2.063288339, 4.041246902], [-1.188787593, -3.613& +&551228, 4.041246902], [-2.739050483, -3.613551228, 4.041246902], [-1.188787593, -2.063288339, -4.041246902], [-2.7390504& +&83, -2.063288339, -4.041246902], [-1.188787593, -3.613551228, -4.041246902], [-2.739050483, -3.613551228, -4.041246902],& +& [-1.188787593, -6.879666686, 0.775131445], [-2.739050483, -6.879666686, 0.775131445], [-1.188787593, -6.879666686, -0.7& +&75131445], [-2.739050483, -6.879666686, -0.775131445], [-4.854906954, -5.7294077, 0.904274171], [-4.854906954, -5.729407& +&7, -0.904274171], [-4.854906954, -3.742693954, 2.890987916], [-4.854906954, -3.742693954, -2.890987916], [-1.059644867, & +&-5.7294077, 2.890987916], [-2.868193209, -5.7294077, 2.890987916], [-1.059644867, -5.7294077, -2.890987916], [-2.8681932& +&09, -5.7294077, -2.890987916], [-0.307055465, -1.181556211, 3.47029397], [-3.620782611, -1.181556211, 3.47029397], [-0.3& +&07055465, -4.495283357, 3.47029397], [-3.620782611, -4.495283357, 3.47029397], [-0.307055465, -1.181556211, -3.47029397]& +&, [-3.620782611, -1.181556211, -3.47029397], [-0.307055465, -4.495283357, -3.47029397], [-3.620782611, -4.495283357, -3.& +&47029397], [-0.307055465, -6.308713754, 1.656863573], [-3.620782611, -6.308713754, 1.656863573], [-0.307055465, -6.30871& +&3754, -1.656863573], [-3.620782611, -6.308713754, -1.656863573], [-5.434213008, -4.495283357, 1.656863573], [-5.43421300& +&8, -4.495283357, -1.656863573], [0.039147185, -6.515519149, 0.0], [-3.966985261, -6.515519149, 0.0], [-5.641018403, -4.8& +&41486007, 0.0], [0.039147185, -2.838419784, 3.677099365], [-3.966985261, -2.838419784, 3.677099365], [0.039147185, -2.83& +&8419784, -3.677099365], [-3.966985261, -2.838419784, -3.677099365], [-1.963919038, -0.835353561, 3.677099365], [-1.96391& +&9038, -4.841486007, 3.677099365], [-1.963919038, -0.835353561, -3.677099365], [-1.963919038, -4.841486007, -3.677099365]& +&, [-1.963919038, -6.515519149, 2.003066223], [-1.963919038, -6.515519149, -2.003066223], [0.329023244, 1.101967448, 4.23& +&1247049], [0.329023244, 1.101967448, -4.231247049], [1.11229323, 1.885237434, 4.083678226], [-0.454246741, 1.885237434, & +&4.083678226], [1.11229323, 0.318697463, 4.083678226], [-0.454246741, 0.318697463, 4.083678226], [1.11229323, 1.885237434& +&, -4.083678226], [-0.454246741, 1.885237434, -4.083678226], [1.11229323, 0.318697463, -4.083678226], [-0.454246741, 0.31& +&8697463, -4.083678226], [3.250365268, 0.188198794, 2.921342024], [3.250365268, 0.188198794, -2.921342024], [1.242791898,& +& 4.023309472, 2.921342024], [-0.584745409, 4.023309472, 2.921342024], [1.242791898, 4.023309472, -2.921342024], [-0.5847& +&45409, 4.023309472, -2.921342024], [2.00328316, 2.776227364, 3.506730538], [-1.345236671, 2.776227364, 3.506730538], [2.& +&00328316, -0.572292467, 3.506730538], [-1.345236671, -0.572292467, 3.506730538], [2.00328316, 2.776227364, -3.506730538]& +&, [-1.345236671, 2.776227364, -3.506730538], [2.00328316, -0.572292467, -3.506730538], [-1.345236671, -0.572292467, -3.5& +&06730538], [2.353120786, 1.101967448, 3.715707299], [-1.695074297, 1.101967448, 3.715707299], [2.353120786, 1.101967448,& +& -3.715707299], [-1.695074297, 1.101967448, -3.715707299], [0.329023244, 3.12606499, 3.715707299], [0.329023244, -0.9221& +&30093, 3.715707299], [0.329023244, 3.12606499, -3.715707299], [0.329023244, -0.922130093, -3.715707299], [0.329023244, 4& +&.817674748, 2.024097542], [0.329023244, 4.817674748, -2.024097542], [0.227603198, -1.560517728, 4.231247049], [0.2276031& +&98, -1.560517728, -4.231247049], [1.010873184, -0.777247742, 4.083678226], [-0.555666788, -0.777247742, 4.083678226], [1& +&.010873184, -2.343787714, 4.083678226], [-0.555666788, -2.343787714, 4.083678226], [1.010873184, -0.777247742, -4.083678& +&226], [-0.555666788, -0.777247742, -4.083678226], [1.010873184, -2.343787714, -4.083678226], [-0.555666788, -2.343787714& +&, -4.083678226], [3.148945222, -0.646749074, 2.921342024], [3.148945222, -0.646749074, -2.921342024], [1.141371852, -4.4& +&81859752, 2.921342024], [-0.686165456, -4.481859752, 2.921342024], [1.141371852, -4.481859752, -2.921342024], [-0.686165& +&456, -4.481859752, -2.921342024], [1.901863114, 0.113742188, 3.506730538], [-1.446656717, 0.113742188, 3.506730538], [1.& +&901863114, -3.234777643, 3.506730538], [-1.446656717, -3.234777643, 3.506730538], [1.901863114, 0.113742188, -3.50673053& +&8], [-1.446656717, 0.113742188, -3.506730538], [1.901863114, -3.234777643, -3.506730538], [-1.446656717, -3.234777643, -& +&3.506730538], [2.25170074, -1.560517728, 3.715707299], [-1.796494343, -1.560517728, 3.715707299], [2.25170074, -1.560517& +&728, -3.715707299], [-1.796494343, -1.560517728, -3.715707299], [0.227603198, 0.463579814, 3.715707299], [0.227603198, -& +&3.58461527, 3.715707299], [0.227603198, 0.463579814, -3.715707299], [0.227603198, -3.58461527, -3.715707299], [0.2276031& +&98, -5.276225027, 2.024097542], [0.227603198, -5.276225027, -2.024097542], [-1.951345204, 6.642670298, 0.0], [-1.9513452& +&04, 2.411423248, 4.231247049], [-1.951345204, 2.411423248, -4.231247049], [0.491566419, 4.854334871, 2.442911623], [-4.3& +&94256827, 4.854334871, 2.442911623], [0.491566419, 4.854334871, -2.442911623], [-4.394256827, 4.854334871, -2.442911623]& +&, [-1.168075218, 3.194693234, 4.083678226], [-2.73461519, 3.194693234, 4.083678226], [-1.168075218, 1.628153262, 4.08367& +&8226], [-2.73461519, 1.628153262, 4.083678226], [-1.168075218, 3.194693234, -4.083678226], [-2.73461519, 3.194693234, -4& +&.083678226], [-1.168075218, 1.628153262, -4.083678226], [-2.73461519, 1.628153262, -4.083678226], [-1.168075218, 6.49510& +&1474, 0.783269986], [-2.73461519, 6.495101474, 0.783269986], [-1.168075218, 6.495101474, -0.783269986], [-2.73461519, 6.& +&495101474, -0.783269986], [-4.872687228, 5.332765272, 0.913768654], [-4.872687228, 5.332765272, -0.913768654], [-4.87268& +&7228, 3.325191902, 2.921342024], [-4.872687228, 3.325191902, -2.921342024], [-1.03757655, 5.332765272, 2.921342024], [-2& +&.865113858, 5.332765272, 2.921342024], [-1.03757655, 5.332765272, -2.921342024], [-2.865113858, 5.332765272, -2.92134202& +&4], [-0.277085288, 4.085683164, 3.506730538], [-3.625605119, 4.085683164, 3.506730538], [-0.277085288, 0.737163333, 3.50& +&6730538], [-3.625605119, 0.737163333, 3.506730538], [-0.277085288, 4.085683164, -3.506730538], [-3.625605119, 4.08568316& +&4, -3.506730538], [-0.277085288, 0.737163333, -3.506730538], [-3.625605119, 0.737163333, -3.506730538], [-0.277085288, 5& +&.918153786, 1.674259915], [-3.625605119, 5.918153786, 1.674259915], [-0.277085288, 5.918153786, -1.674259915], [-3.62560& +&5119, 5.918153786, -1.674259915], [-5.458075742, 4.085683164, 1.674259915], [-5.458075742, 4.085683164, -1.674259915], [& +&0.072752338, 6.127130548, 0.0], [-3.975442745, 6.127130548, 0.0], [-5.667052503, 4.43552079, 0.0], [0.072752338, 2.41142& +&3248, 3.715707299], [-3.975442745, 2.411423248, 3.715707299], [0.072752338, 2.411423248, -3.715707299], [-3.975442745, 2& +&.411423248, -3.715707299], [-1.951345204, 4.43552079, 3.715707299], [-1.951345204, 0.387325706, 3.715707299], [-1.951345& +&204, 4.43552079, -3.715707299], [-1.951345204, 0.387325706, -3.715707299], [-1.951345204, 6.127130548, 2.024097542], [-1& +&.951345204, 6.127130548, -2.024097542], [7.045663943, 2.471958324, 0.0], [2.814416893, 6.703205373, 0.0], [2.814416893, & +&2.471958324, 4.231247049], [2.814416893, 2.471958324, -4.231247049], [5.257328516, 4.914869947, 2.442911623], [0.3715052& +&7, 4.914869947, 2.442911623], [5.257328516, 0.029046701, 2.442911623], [5.257328516, 4.914869947, -2.442911623], [0.3715& +&0527, 4.914869947, -2.442911623], [5.257328516, 0.029046701, -2.442911623], [3.597686879, 3.25522831, 4.083678226], [2.0& +&31146908, 3.25522831, 4.083678226], [3.597686879, 1.688688338, 4.083678226], [2.031146908, 1.688688338, 4.083678226], [3& +&.597686879, 3.25522831, -4.083678226], [2.031146908, 3.25522831, -4.083678226], [3.597686879, 1.688688338, -4.083678226]& +&, [2.031146908, 1.688688338, -4.083678226], [3.597686879, 6.555636549, 0.783269986], [2.031146908, 6.555636549, 0.783269& +&986], [3.597686879, 6.555636549, -0.783269986], [2.031146908, 6.555636549, -0.783269986], [6.898095119, 3.25522831, 0.78& +&3269986], [6.898095119, 1.688688338, 0.783269986], [6.898095119, 3.25522831, -0.783269986], [6.898095119, 1.688688338, -& +&0.783269986], [5.735758917, 5.393300348, 0.913768654], [-0.10692513, 5.393300348, 0.913768654], [5.735758917, -0.4493837& +&, 0.913768654], [5.735758917, 5.393300348, -0.913768654], [-0.10692513, 5.393300348, -0.913768654], [5.735758917, -0.449& +&3837, -0.913768654], [5.735758917, 3.385726978, 2.921342024], [5.735758917, 1.55818967, 2.921342024], [5.735758917, 3.38& +&5726978, -2.921342024], [5.735758917, 1.55818967, -2.921342024], [3.728185547, 5.393300348, 2.921342024], [1.90064824, 5& +&.393300348, 2.921342024], [3.728185547, -0.4493837, 2.921342024], [3.728185547, 5.393300348, -2.921342024], [1.90064824,& +& 5.393300348, -2.921342024], [3.728185547, -0.4493837, -2.921342024], [4.488676809, 4.146218239, 3.506730538], [1.140156& +&978, 4.146218239, 3.506730538], [4.488676809, 0.797698408, 3.506730538], [1.140156978, 0.797698408, 3.506730538], [4.488& +&676809, 4.146218239, -3.506730538], [1.140156978, 4.146218239, -3.506730538], [4.488676809, 0.797698408, -3.506730538], & +&[1.140156978, 0.797698408, -3.506730538], [4.488676809, 5.978688862, 1.674259915], [1.140156978, 5.978688862, 1.67425991& +&5], [4.488676809, 5.978688862, -1.674259915], [1.140156978, 5.978688862, -1.674259915], [6.321147431, 4.146218239, 1.674& +&259915], [6.321147431, 0.797698408, 1.674259915], [6.321147431, 4.146218239, -1.674259915], [6.321147431, 0.797698408, -& +&1.674259915], [4.838514435, 6.187665623, 0.0], [0.790319352, 6.187665623, 0.0], [6.530124193, 4.496055865, 0.0], [6.5301& +&24193, 0.447860782, 0.0], [4.838514435, 2.471958324, 3.715707299], [0.790319352, 2.471958324, 3.715707299], [4.838514435& +&, 2.471958324, -3.715707299], [0.790319352, 2.471958324, -3.715707299], [6.530124193, 2.471958324, 2.024097542], [6.5301& +&24193, 2.471958324, -2.024097542], [2.814416893, 4.496055865, 3.715707299], [2.814416893, 0.447860782, 3.715707299], [2.& +&814416893, 4.496055865, -3.715707299], [2.814416893, 0.447860782, -3.715707299], [2.814416893, 6.187665623, 2.024097542]& +&, [2.814416893, 6.187665623, -2.024097542], [6.845474234, -3.093323695, 0.0], [2.614227185, -7.324570744, 0.0], [2.61422& +&7185, -3.093323695, 4.231247049], [2.614227185, -3.093323695, -4.231247049], [5.057138808, -0.650412072, 2.442911623], [& +&5.057138808, -5.536235318, 2.442911623], [0.171315562, -5.536235318, 2.442911623], [5.057138808, -0.650412072, -2.442911& +&623], [5.057138808, -5.536235318, -2.442911623], [0.171315562, -5.536235318, -2.442911623], [3.397497171, -2.310053709, & +&4.083678226], [1.830957199, -2.310053709, 4.083678226], [3.397497171, -3.876593681, 4.083678226], [1.830957199, -3.87659& +&3681, 4.083678226], [3.397497171, -2.310053709, -4.083678226], [1.830957199, -2.310053709, -4.083678226], [3.397497171, & +&-3.876593681, -4.083678226], [1.830957199, -3.876593681, -4.083678226], [3.397497171, -7.177001921, 0.783269986], [1.830& +&957199, -7.177001921, 0.783269986], [3.397497171, -7.177001921, -0.783269986], [1.830957199, -7.177001921, -0.783269986]& +&, [6.69790541, -2.310053709, 0.783269986], [6.69790541, -3.876593681, 0.783269986], [6.69790541, -2.310053709, -0.783269& +&986], [6.69790541, -3.876593681, -0.783269986], [5.535569209, -0.171981671, 0.913768654], [5.535569209, -6.014665719, 0.& +&913768654], [-0.307114839, -6.014665719, 0.913768654], [5.535569209, -0.171981671, -0.913768654], [5.535569209, -6.01466& +&5719, -0.913768654], [-0.307114839, -6.014665719, 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-2.755977568], [& +&3.774768842, -1.569736728, -3.670054117], [3.774768842, -3.757215354, -3.670054117], [3.774768842, -0.655660179, -2.7559& +&77568], [-8.313296051, 2.074095557, 0.0], [-6.026903648, 4.36048796, 0.0], [-7.346952918, 3.394144826, 1.320049269], [-7& +&.346952918, 3.394144826, -1.320049269], [-6.450150631, 2.497342539, 2.206652262], [-6.450150631, 2.497342539, -2.2066522& +&62], [-5.603656666, 4.280747819, 0.423246982], [-6.450150631, 4.280747819, 0.423246982], [-5.603656666, 4.280747819, -0.& +&423246982], [-6.450150631, 4.280747819, -0.423246982], [-8.23355591, 2.497342539, 0.423246982], [-8.23355591, 1.65084857& +&5, 0.423246982], [-8.23355591, 2.497342539, -0.423246982], [-8.23355591, 1.650848575, -0.423246982], [-7.605477088, 3.65& +&2668997, 0.493763111], [-7.605477088, 3.652668997, -0.493763111], [-7.605477088, 2.567858669, 1.57857344], [-7.605477088& +&, 1.580332446, 1.57857344], [-7.605477088, 2.567858669, -1.57857344], [-7.605477088, 1.580332446, -1.57857344], 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1.320049269],& +& [-7.190403242, -3.954806844, -1.320049269], [-6.293600955, -3.058004557, 2.206652262], [-6.293600955, -3.058004557, -2.& +&206652262], [-5.447106991, -4.841409836, 0.423246982], [-6.293600955, -4.841409836, 0.423246982], [-5.447106991, -4.8414& +&09836, -0.423246982], [-6.293600955, -4.841409836, -0.423246982], [-8.077006234, -2.211510593, 0.423246982], [-8.0770062& +&34, -3.058004557, 0.423246982], [-8.077006234, -2.211510593, -0.423246982], [-8.077006234, -3.058004557, -0.423246982], & +&[-7.448927413, -4.213331015, 0.493763111], [-7.448927413, -4.213331015, -0.493763111], [-7.448927413, -2.140994463, 1.57& +&857344], [-7.448927413, -3.128520686, 1.57857344], [-7.448927413, -2.140994463, -1.57857344], [-7.448927413, -3.12852068& +&6, -1.57857344], [-6.364117084, -4.213331015, 1.57857344], [-6.364117084, -4.213331015, -1.57857344], [-6.775055378, -3.& +&53945898, 1.894893389], [-6.775055378, -3.53945898, -1.894893389], [-6.775055378, -4.529650964, 0.904701405], [-6.775055& +&378, -4.529650964, -0.904701405], [-7.765247362, -1.73005617, 0.904701405], [-7.765247362, -3.53945898, 0.904701405], [-& +&7.765247362, -1.73005617, -0.904701405], [-7.765247362, -3.53945898, -0.904701405], [-6.964093286, -4.642573437, 0.0], [& +&-7.878169835, -1.541018262, 0.0], [-7.878169835, -3.728496888, 0.0], [-6.964093286, -2.634757575, 2.007815862], [-6.9640& +&93286, -2.634757575, -2.007815862], [-7.878169835, -2.634757575, 1.093739313], [-7.878169835, -2.634757575, -1.093739313& +&], [-5.870353973, -3.728496888, 2.007815862], [-5.870353973, -3.728496888, -2.007815862], [-5.870353973, -4.642573437, 1& +&.093739313], [-5.870353973, -4.642573437, -1.093739313] /), shape(sxyz_dimethylpyridine_xtb),order=(/2,1/)) +real(wp), parameter, dimension(807) :: sarea_dimethylpyridine_xtb = (/ 0.236199696, 0.236199696, 0.236199696, 0.60426185& +&2, 0.604261852, 0.604261852, 0.604261852, 0.506654336, 0.506654336, 0.506654336, 0.506654336, 0.506654336, 0.506654336, & 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0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.1783451& +&89, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.070423299, 0.180161591, 0.180161591,& +& 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.& +&151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176& +&514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345& +&189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189& +& /) +real(wp), parameter, dimension(807) :: su_dimethylpyridine_xtb = (/ -0.003854907, -0.003847647, -0.003847647, -0.0026548& +&45, -0.00390019, -0.002654845, -0.00390019, -0.004246179, -0.004063462, -0.003953873, -0.003728052, -0.004246179, -0.004& +&063462, -0.003953873, 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0.023431052, 0.025096492, 0.025096492, 0.035331082, 0.027410268, 0.03129971, 0.035309811, 0.028863461, 0.025305829, & +&0.029548917, 0.025595324, 0.0387153, 0.034244837, 0.035634665, 0.034806853, 0.036458712, 0.031903071, 0.037853003, 0.038& +&623391, 0.032330813, 0.033616379, 0.029021191, 0.02517488, 0.03319191, 0.027259918, 0.030246134, 0.022600806, 0.03230523& +&1, 0.022739091, 0.030333967, 0.037489718, 0.032909309, 0.035749847, 0.037772239, 0.039538776, 0.033221333, 0.037324807, & +&0.031385641, 0.021115678, 0.034067249, 0.027189273, 0.028844474, 0.033628701, 0.035331082, 0.027410268, 0.03129971, 0.03& +&5309811, 0.028863461, 0.025305829, 0.029548917, 0.025595324, 0.0387153, 0.034806853, 0.036458712, 0.034244837, 0.0356346& +&65, 0.038623391, 0.031903071, 0.037853003, 0.032330813, 0.033616379, 0.029021191, 0.02517488, 0.03319191, 0.027259918, 0& +&.030246134, 0.022600806, 0.032305231, 0.022739091, 0.030333967, 0.037489718, 0.037772239, 0.032909309, 0.035749847, 0.03& +&9538776, 0.033221333, 0.037324807, 0.031385641, 0.021115678, 0.034067249, 0.027189273, 0.028844474, 0.033628701, 0.03367& +&1993, 0.022442732, 0.034572732, 0.02652717, 0.026170704, 0.020605563, 0.023947982, 0.01834504, 0.034425968, 0.031914949,& +& 0.035341993, 0.032588035, 0.037822263, 0.027196658, 0.038545289, 0.031847611, 0.029129285, 0.031933306, 0.02465224, 0.0& +&2218124, 0.015223893, 0.030419708, 0.0178272, 0.02540393, 0.012598575, 0.037255772, 0.023895494, 0.034923132, 0.02955850& +&7, 0.03710534, 0.039635862, 0.036921052, 0.029830499, 0.02827748, 0.012960612, 0.032055905, 0.026069453, 0.019990735, 0.& +&032214137, 0.006198588, 0.014511657, -0.012473543, 0.014511657, -0.012473543, -0.003794877, -0.003794877, 0.009148714, 0& +&.002474605, 0.009148714, 0.002474605, 0.015832549, -0.015016941, 0.015832549, -0.015016941, -0.025359296, -0.025359296, & +&0.008869948, -0.000170763, 0.008869948, -0.000170763, 0.011735963, -0.008480964, 0.011735963, -0.008480964, 0.012013726,& +& -0.003555619, 0.012013726, -0.003555619, -0.028781534, -0.028781534, 0.013206396, -0.005305614, 0.018131608, -0.0294604& +&13, 0.00362532, 0.00362532, 0.005630557, 0.005630557, 0.033671993, 0.022442732, 0.034572732, 0.02652717, 0.026170704, 0.& +&020605563, 0.023947982, 0.01834504, 0.035341993, 0.032588035, 0.034425968, 0.031914949, 0.038545289, 0.037822263, 0.0271& +&96658, 0.031847611, 0.029129285, 0.031933306, 0.02465224, 0.02218124, 0.015223893, 0.030419708, 0.0178272, 0.02540393, 0& +&.012598575, 0.037255772, 0.023895494, 0.03710534, 0.034923132, 0.029558507, 0.039635862, 0.036921052, 0.029830499, 0.028& +&27748, 0.012960612, 0.032055905, 0.026069453, 0.019990735, 0.032214137, 0.002929229, 0.004291782, 0.003523373, 0.0035233& +&73, -0.002863738, -0.002863738, 0.003201167, 0.004626771, 0.003201167, 0.004626771, 0.003566162, 0.001888855, 0.00356616& +&2, 0.001888855, 0.004856549, 0.004856549, 0.001911196, -0.000641266, 0.001911196, -0.000641266, 0.002212989, 0.002212989& +&, 0.000972551, 0.000972551, 0.004390897, 0.004390897, 0.003854425, -0.000108175, 0.003854425, -0.000108175, 0.005144328,& +& 0.004577736, 0.000126176, -0.001345624, -0.001345624, 0.002071821, 0.002071821, -0.001705797, -0.001705797, 0.002872337& +&, 0.002872337, -0.006388026, -0.030697497, -0.01448518, -0.01448518, -0.020052595, -0.020052595, -0.038277104, -0.024663& +&615, -0.038277104, -0.024663615, -0.005809656, -0.007603315, -0.005809656, -0.007603315, -0.013203207, -0.013203207, -0.& +&008870141, -0.011132246, -0.008870141, -0.011132246, -0.02235517, -0.02235517, -0.016820717, -0.016820717, -0.01896841, & +&-0.01896841, -0.006035479, -0.010100423, -0.006035479, -0.010100423, -0.017555409, -0.004874274, -0.009823241, -0.013200& +&661, -0.013200661, -0.007728575, -0.007728575, -0.027185928, -0.027185928, -0.029918845, -0.029918845 /) diff --git a/DB/xtb/dimethylsulfoxide.fh b/DB/xtb/dimethylsulfoxide.fh new file mode 100644 index 0000000..434e236 --- /dev/null +++ b/DB/xtb/dimethylsulfoxide.fh @@ -0,0 +1,388 @@ +!>COSMO file for dimethylsulfoxide from xtb +real(wp), parameter :: area_dimethylsulfoxide_xtb = 205.3319430932449, volume_dimethylsulfoxide_xtb = 0, energy_dimethyl& +&sulfoxide_xtb = -14.6345364978 +integer, parameter, dimension(10) :: aid_dimethylsulfoxide_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10 /) +real(wp), parameter, dimension(10,3) :: axyz_dimethylsulfoxide_xtb = reshape(btoa*(/ [1.46599092662259, 1.33097016732648& +&, 0.0], [3.97064738365119, -0.14917772928111, 0.0], [-0.41981778667626, 0.02678416109544, 2.58470940186792], [-0.4198177& +&8667626, 0.02678416109544, -2.58470940186792], [0.52088842166096, 0.54574335117596, 4.3476869950057], [-0.51118343667275& +&, -2.02838469892206, 2.38070522548148], [-2.30834800336327, 0.86505545391354, 2.51369655543175], [-2.30834800336327, 0.8& +&6505545391354, -2.51369655543175], [-0.51118343667275, -2.02838469892206, -2.38070522548148], [0.52088842166096, 0.54574& +&335117596, -4.3476869950057] /), shape(axyz_dimethylsulfoxide_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(10) :: aelement_dimethylsulfoxide_xtb = (/ 's', 'o', 'c', 'c', 'h', 'h', 'h', 'h'& +&, 'h', 'h' /) +integer, parameter, dimension(527) :: sid_dimethylsulfoxide_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & +&1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & +&1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & +&2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, & +&3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, & +&3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, & +&4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, & +&4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, & +&5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, & +&6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, & +&7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, & +&8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9, & +&9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 10, 10, 10, 10, 10, 10, 10, 10, 1& +&0, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 1& +&0, 10, 10 /) +real(wp), parameter, dimension(527,3) :: sxyz_dimethylsulfoxide_xtb = reshape(btoa*(/ [-3.349147452, 1.330970167, 0.0], & +&[1.465990927, 6.146108546, 0.0], [1.465990927, -3.484168211, 0.0], [4.246012366, 4.110991606, 2.780021439], [-1.31403051& +&2, 4.110991606, 2.780021439], [4.246012366, -1.449051272, 2.780021439], [4.246012366, 4.110991606, -2.780021439], [-1.31& +&4030512, 4.110991606, -2.780021439], [4.246012366, -1.449051272, -2.780021439], [2.357348327, 2.222327568, 4.647205781],& +& [2.357348327, 2.222327568, -4.647205781], [2.357348327, 5.978175949, 0.8913574], [0.574633526, 5.978175949, 0.8913574],& +& [2.357348327, -3.316235614, 0.8913574], [0.574633526, -3.316235614, 0.8913574], [2.357348327, 5.978175949, -0.8913574],& +& [0.574633526, 5.978175949, -0.8913574], [2.357348327, -3.316235614, -0.8913574], [0.574633526, -3.316235614, -0.8913574& +&], [6.113196708, 2.222327568, 0.8913574], [-3.181214855, 2.222327568, 0.8913574], [6.113196708, 2.222327568, -0.8913574]& +&, [-3.181214855, 2.222327568, -0.8913574], [4.790463814, 4.655443055, 1.039864244], [-1.858481961, 4.655443055, 1.039864& +&244], [4.790463814, 4.655443055, -1.039864244], [-1.858481961, 4.655443055, -1.039864244], [4.790463814, 2.370834411, 3.& +&324472887], [4.790463814, 0.291105923, 3.324472887], [4.790463814, 2.370834411, -3.324472887], [4.790463814, 0.291105923& +&, -3.324472887], [2.505855171, 4.655443055, 3.324472887], [0.426126683, 4.655443055, 3.324472887], [2.505855171, -1.9935& +&0272, 3.324472887], [2.505855171, 4.655443055, -3.324472887], [0.426126683, 4.655443055, -3.324472887], [2.505855171, -1& +&.99350272, -3.324472887], [3.371290494, 3.236269735, 3.990642144], [-0.439308641, 3.236269735, 3.990642144], [3.37129049& +&4, -0.5743294, 3.990642144], [3.371290494, 3.236269735, -3.990642144], [-0.439308641, 3.236269735, -3.990642144], [3.371& +&290494, -0.5743294, -3.990642144], [3.371290494, 5.321612311, 1.905299568], [-0.439308641, 5.321612311, 1.905299568], [3& +&.371290494, -2.659671976, 1.905299568], [3.371290494, 5.321612311, -1.905299568], [-0.439308641, 5.321612311, -1.9052995& +&68], [3.371290494, -2.659671976, -1.905299568], [5.45663307, 3.236269735, 1.905299568], [-2.524651217, 3.236269735, 1.90& +&5299568], [5.45663307, 3.236269735, -1.905299568], [-2.524651217, 3.236269735, -1.905299568], [3.769403996, 5.55942684, & +&0.0], [-0.837422143, 5.55942684, 0.0], [-0.837422143, -2.897486505, 0.0], [5.694447599, 3.634383237, 0.0], [-2.762465746& +&, 3.634383237, 0.0], [3.769403996, 1.330970167, 4.228456673], [3.769403996, 1.330970167, -4.228456673], [5.694447599, 1.& +&330970167, 2.30341307], [5.694447599, 1.330970167, -2.30341307], [1.465990927, 3.634383237, 4.228456673], [1.465990927, & +&3.634383237, -4.228456673], [1.465990927, 5.55942684, 2.30341307], [1.465990927, 5.55942684, -2.30341307], [7.431829028,& +& -0.149177729, 0.0], [3.970647384, -3.610359373, 0.0], [3.970647384, -0.149177729, 3.461181644], [3.970647384, -0.149177& +&729, -3.461181644], [5.968961538, 1.849136425, 1.998314154], [5.968961538, -2.147491883, 1.998314154], [5.968961538, 1.8& +&49136425, -1.998314154], [5.968961538, -2.147491883, -1.998314154], [4.611366223, 0.49154111, 3.340469595], [4.611366223& +&, -0.789896568, 3.340469595], [3.329928545, -0.789896568, 3.340469595], [4.611366223, 0.49154111, -3.340469595], [4.6113& +&66223, -0.789896568, -3.340469595], [3.329928545, -0.789896568, -3.340469595], [4.611366223, -3.489647324, 0.640718839],& +& [3.329928545, -3.489647324, 0.640718839], [4.611366223, -3.489647324, -0.640718839], [3.329928545, -3.489647324, -0.640& +&718839], [7.311116978, 0.49154111, 0.640718839], [7.311116978, -0.789896568, 0.640718839], [7.311116978, 0.49154111, -0.& +&640718839], [7.311116978, -0.789896568, -0.640718839], [6.360320043, 2.24049493, 0.747467414], [6.360320043, -2.53885038& +&9, 0.747467414], [6.360320043, 2.24049493, -0.747467414], [6.360320043, -2.538850389, -0.747467414], [6.360320043, 0.598& +&289685, 2.389672659], [6.360320043, -0.896645144, 2.389672659], [6.360320043, 0.598289685, -2.389672659], [6.360320043, & +&-0.896645144, -2.389672659], [4.718114798, 2.24049493, 2.389672659], [4.718114798, -2.538850389, 2.389672659], [3.223179& +&969, -2.538850389, 2.389672659], [4.718114798, 2.24049493, -2.389672659], [4.718114798, -2.538850389, -2.389672659], [3.& +&223179969, -2.538850389, -2.389672659], [5.340200525, 1.220375412, 2.868523446], [5.340200525, -1.51873087, 2.868523446]& +&, [5.340200525, 1.220375412, -2.868523446], [5.340200525, -1.51873087, -2.868523446], [5.340200525, 2.719345717, 1.36955& +&3141], [5.340200525, -3.017701176, 1.369553141], [2.601094243, -3.017701176, 1.369553141], [5.340200525, 2.719345717, -1& +&.369553141], [5.340200525, -3.017701176, -1.369553141], [2.601094243, -3.017701176, -1.369553141], [6.83917083, 1.220375& +&412, 1.369553141], [6.83917083, -1.51873087, 1.369553141], [6.83917083, 1.220375412, -1.369553141], [6.83917083, -1.5187& +&3087, -1.369553141], [5.626369485, 2.890289773, 0.0], [5.626369485, -3.188645231, 0.0], [2.314925282, -3.188645231, 0.0]& +&, [7.010114886, 1.506544372, 0.0], [7.010114886, -1.804899831, 0.0], [5.626369485, -0.149177729, 3.039467502], [5.626369& +&485, -0.149177729, -3.039467502], [7.010114886, -0.149177729, 1.655722102], [7.010114886, -0.149177729, -1.655722102], [& +&3.970647384, 1.506544372, 3.039467502], [3.970647384, -1.804899831, 3.039467502], [3.970647384, 1.506544372, -3.03946750& +&2], [3.970647384, -1.804899831, -3.039467502], [3.970647384, -3.188645231, 1.655722102], [3.970647384, -3.188645231, -1.& +&655722102], [-4.651064836, 0.026784161, 2.584709402], [-0.419817787, 4.258031211, 2.584709402], [-0.419817787, -4.204462& +&888, 2.584709402], [-0.419817787, 0.026784161, 6.815956451], [2.023093836, 2.469695784, 5.027621025], [-2.86272941, 2.46& +&9695784, 5.027621025], [2.023093836, -2.416127462, 5.027621025], [-2.86272941, -2.416127462, 5.027621025], [-2.86272941,& +& 2.469695784, 0.141797779], [-2.86272941, -2.416127462, 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-2.380705225], [-2.5189992& +&98, -3.122124012, -2.380705225], [-0.511183437, -3.122124012, -0.372889364], [-0.511183437, -3.122124012, -4.388521087],& +& [-0.511183437, -4.036200561, -1.286965912], [-0.511183437, -4.036200561, -3.474444539], [2.807280824, 0.545743351, -4.3& +&47686995], [0.520888422, 0.545743351, -6.634079398], [1.840937691, 1.86579262, -5.667736264], [-0.799160848, 1.86579262,& +& -5.667736264], [1.840937691, -0.774305918, -5.667736264], [0.944135404, 0.968990333, -6.554339257], [0.097641439, 0.968& +&990333, -6.554339257], [0.944135404, 0.122496369, -6.554339257], [0.097641439, 0.122496369, -6.554339257], [0.944135404,& +& 2.752395613, -4.770933977], [0.097641439, 2.752395613, -4.770933977], [2.727540683, 0.968990333, -4.770933977], [2.7275& +&40683, 0.122496369, -4.770933977], [2.099461861, 2.124316791, -4.841450106], [2.099461861, -1.032830089, -4.841450106], & +&[2.099461861, 1.039506463, -5.926260435], [-1.057685018, 1.039506463, -5.926260435], [2.099461861, 0.05198024, -5.926260& +&435], [-1.057685018, 0.05198024, -5.926260435], [1.014651533, 2.124316791, -5.926260435], [0.02712531, 2.124316791, -5.9& +&26260435], [1.014651533, -1.032830089, -5.926260435], [0.02712531, -1.032830089, -5.926260435], [1.425589827, 1.45044475& +&6, -6.242580384], [-0.383812983, 1.450444756, -6.242580384], [1.425589827, -0.358958054, -6.242580384], [-0.383812983, -& +&0.358958054, -6.242580384], [1.425589827, 2.44063674, -5.2523884], [-0.383812983, 2.44063674, -5.2523884], [1.425589827,& +& -1.349150038, -5.2523884], [2.41578181, 1.450444756, -5.2523884], [2.41578181, -0.358958054, -5.2523884], [1.614627735,& +& 2.553559213, -4.347686995], [2.528704283, 1.639482664, -4.347686995], [2.528704283, -0.547995962, -4.347686995], [1.614& +&627735, 0.545743351, -6.355502857], [-0.572850892, 0.545743351, -6.355502857], [2.528704283, 0.545743351, -5.441426308],& +& [0.520888422, 1.639482664, -6.355502857], [0.520888422, -0.547995962, -6.355502857], [0.520888422, 2.553559213, -5.4414& +&26308] /), shape(sxyz_dimethylsulfoxide_xtb),order=(/2,1/)) +real(wp), parameter, dimension(527) :: sarea_dimethylsulfoxide_xtb = (/ 0.312343428, 0.312343428, 0.312343428, 0.7990578& +&37, 0.799057837, 0.799057837, 0.799057837, 0.799057837, 0.799057837, 0.669984572, 0.669984572, 0.669984572, 0.669984572,& +& 0.669984572, 0.669984572, 0.669984572, 0.669984572, 0.669984572, 0.669984572, 0.669984572, 0.669984572, 0.669984572, 0.& +&669984572, 0.81122086, 0.81122086, 0.81122086, 0.81122086, 0.81122086, 0.81122086, 0.81122086, 0.81122086, 0.81122086, 0& +&.81122086, 0.81122086, 0.81122086, 0.81122086, 0.81122086, 0.782881567, 0.782881567, 0.782881567, 0.782881567, 0.7828815& +&67, 0.782881567, 0.782881567, 0.782881567, 0.782881567, 0.782881567, 0.782881567, 0.782881567, 0.782881567, 0.782881567,& +& 0.782881567, 0.782881567, 0.79100168, 0.79100168, 0.79100168, 0.79100168, 0.79100168, 0.79100168, 0.79100168, 0.7910016& +&8, 0.79100168, 0.79100168, 0.79100168, 0.79100168, 0.79100168, 0.161385165, 0.161385165, 0.161385165, 0.161385165, 0.412& +&866318, 0.412866318, 0.412866318, 0.412866318, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175& +&271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.419150847& +&, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0& +&.419150847, 0.419150847, 0.419150847, 0.419150847, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.40& +&4508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.40870& +&3771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.40870377& +&1, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.241185721, 0.241185721, 0.241185721, 0.241185721, & +&0.617017436, 0.617017436, 0.617017436, 0.617017436, 0.617017436, 0.617017436, 0.517349488, 0.517349488, 0.517349488, 0.5& +&17349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.5173& +&49488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.6264094& +&93, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493,& +& 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.& +&604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604& +&526425, 0.604526425, 0.604526425, 0.604526425, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796& +&623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623& +&, 0.610796623, 0.241185721, 0.241185721, 0.241185721, 0.241185721, 0.617017436, 0.617017436, 0.617017436, 0.617017436, 0& +&.617017436, 0.617017436, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.51& +&7349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.51734& +&9488, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.62640949& +&3, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, & +&0.626409493, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.6& +&04526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.6107& +&96623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.6107966& +&23, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.070423299, 0.070423299, 0.180161591,& +& 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.& +&151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182& +&903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514& +&367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189& +&, 0.178345189, 0.070423299, 0.180161591, 0.180161591, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0& +&.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.18& +&2903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.17651& +&4367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.17834518& +&9, 0.178345189, 0.178345189, 0.070423299, 0.070423299, 0.180161591, 0.180161591, 0.180161591, 0.180161591, 0.151059761, & +&0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.1& +&82903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.1765& +&14367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.1783451& +&89, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.070423299, 0.180161591, 0.180161591,& +& 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.& +&182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182& +&903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514& +&367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299& +&, 0.180161591, 0.180161591, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0& +&.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.18& +&2903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.17651& +&4367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.17834518& +&9, 0.070423299, 0.070423299, 0.180161591, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, & +&0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.1& +&82903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.1765& +&14367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.1783451& +&89, 0.178345189, 0.178345189, 0.178345189, 0.178345189 /) +real(wp), parameter, dimension(527) :: su_dimethylsulfoxide_xtb = (/ 0.005908545, 0.002885635, 0.000868553, -0.000163214& +&, 0.004784428, 0.000636675, -0.000163214, 0.004784428, 0.000636675, 0.002557977, 0.002557977, 0.002780525, 0.003170956, & +&0.001140037, 0.001163577, 0.002780525, 0.003170956, 0.001140037, 0.001163577, -0.000428209, 0.004236306, -0.000428209, 0& +&.004236306, -0.000298035, 0.004316149, -0.000298035, 0.004316149, -0.002187368, -0.000312079, -0.002187368, -0.000312079& +&, 0.002718299, 0.003393101, 0.000194175, 0.002718299, 0.003393101, 0.000194175, 0.000986351, 0.000102438, 0.000185547, 0& +&.000986351, 0.000102438, 0.000185547, 0.002219888, 0.003735825, 0.001300928, 0.002219888, 0.003735825, 0.001300928, -0.0& +&02365436, 0.003827355, -0.002365436, 0.003827355, 0.002155671, 0.003957404, 0.002090063, -0.002030119, 0.004570892, -0.0& +&00790113, -0.000790113, -0.000202924, -0.000202924, 0.003698229, 0.003698229, 0.002761433, 0.002761433, -0.014233135, -0& +&.013891614, -0.012668705, -0.012668705, -0.014835061, -0.014238401, -0.014835061, -0.014238401, -0.014771122, -0.0146830& +&95, -0.004591371, -0.014771122, -0.014683095, -0.004591371, -0.014032137, -0.014465522, -0.014032137, -0.014465522, -0.0& +&14062321, -0.014339013, -0.014062321, -0.014339013, -0.014808361, -0.014364453, -0.014808361, -0.014364453, -0.01444253,& +& -0.014147645, -0.01444253, -0.014147645, -0.002420078, -0.014493532, -0.015024626, -0.002420078, -0.014493532, -0.01502& +&4626, -0.015168826, -0.014155925, -0.015168826, -0.014155925, -0.007680564, -0.014432742, -0.01518332, -0.007680564, -0.& +&014432742, -0.01518332, -0.014184064, -0.014265398, -0.014184064, -0.014265398, -0.010740121, -0.014411327, -0.014848656& +&, -0.014154649, -0.014247158, -0.0144639, -0.0144639, -0.014271821, -0.014271821, -0.000110512, -0.014898782, -0.0001105& +&12, -0.014898782, -0.014403394, -0.014403394, 0.001677455, -2.4836e-05, -7.3077e-05, 0.001892095, 0.000610795, 0.0025697& +&64, 0.001582515, 0.001549659, 0.00112014, 0.002931792, 0.000667676, 0.002149776, 0.001626774, 0.002145106, 0.000378423, & +&0.001841073, 0.000818577, 0.000801809, 0.000133036, -0.000143938, 0.000391313, -0.000198832, 0.001325396, -0.002966854, & +&0.002577876, 0.001284187, 0.002797408, -2.1906e-05, 0.002270658, 0.000232401, 0.00237369, 0.002009674, -0.00214337, 0.00& +&2381193, 0.000300441, 0.002681493, 0.001398507, 0.001546446, 0.001410381, 0.001512833, 0.002239605, 0.002952396, 0.00168& +&2226, 0.001975264, -8.664e-06, 0.001163565, 0.000132259, 0.002395998, 0.001613827, 0.001220165, 0.001376632, 0.003049963& +&, 0.001759914, 0.002216459, 0.000395653, -0.001511628, 0.002210159, -0.000860845, 0.002015825, -0.000671201, 0.002292119& +&, 0.002120498, 0.00339223, 0.002705305, 0.000622367, 0.001497837, 0.000496857, -0.002484274, 0.002626843, 0.000572381, 0& +&.001922613, -0.00047754, 0.002923756, 0.003834039, 0.001859213, 0.001984874, 0.002726776, 0.001637997, 0.000975823, 0.00& +&1677455, -2.4836e-05, -7.3077e-05, 0.001892095, 0.00112014, 0.002931792, 0.000610795, 0.002569764, 0.001582515, 0.001549& +&659, 0.000667676, 0.002149776, 0.001626774, 0.002145106, 0.000133036, -0.000143938, 0.000391313, 0.000378423, 0.00184107& +&3, 0.000818577, 0.000801809, 0.001284187, 0.002797408, -0.000198832, 0.001325396, -0.002966854, 0.002577876, 0.002009674& +&, -0.00214337, 0.002381193, -2.1906e-05, 0.002270658, 0.000232401, 0.00237369, 0.001410381, 0.001512833, 0.000300441, 0.& +&002681493, 0.001398507, 0.001546446, -8.664e-06, 0.001163565, 0.002239605, 0.002952396, 0.001682226, 0.001975264, 0.0001& +&32259, 0.002395998, 0.001613827, 0.001220165, 0.000395653, -0.001511628, 0.002210159, 0.001376632, 0.003049963, 0.001759& +&914, 0.002216459, 0.002120498, 0.00339223, -0.000860845, 0.002015825, -0.000671201, 0.002292119, 0.002705305, 0.00062236& +&7, 0.001497837, 0.000496857, -0.002484274, 0.002626843, 0.000572381, 0.001922613, 0.003834039, -0.00047754, 0.002923756,& +& 0.001859213, 0.001984874, 0.000975823, 0.002726776, 0.001637997, 0.001195358, 0.004315735, 0.004466418, 0.000546029, 0.& +&003138111, 0.004473535, 0.004362303, 0.004377079, 0.003843749, 0.002170379, 0.000224167, 0.0039969, 0.002806045, 0.00389& +&1779, 0.000251278, 0.004558547, 0.000251717, 0.004451699, 3.55e-07, 0.004591589, 0.003818382, 0.002042448, 0.000192022, & +&0.004455065, 0.003387637, 0.004347076, 0.001064055, 0.004648009, 0.000515984, 0.000162786, 0.004727956, 0.003380066, 0.0& +&00403724, 0.001147946, 6.4841e-05, 0.004542419, 0.002303039, 0.004719375, 0.004536911, 0.003432848, 0.004013778, 0.00455& +&14, 0.00180865, 0.002471448, 0.003161204, 0.003731014, 0.004573654, 0.004299122, 0.004527096, 0.004743683, 1e-09, 1.0278& +&e-05, 0.003468612, 0.004230164, 0.003927125, 0.004160579, 0.000267165, 0.003273688, 0.003444975, 0.004419134, 0.00429522& +&8, 0.000106808, 0.000262417, 0.002006337, 0.004549099, 0.004261687, 0.004270011, 0.004511862, 0.000194389, 0.000717955, & +&0.001647289, 0.004380679, 0.00460546, 0.001288284, 0.002094144, 0.000681049, 0.002586282, 0.004439704, 0.004820746, 0.00& +&5717077, 0.001110084, 0.005370641, 6.0842e-05, 0.005525474, 0.000251984, 1.7e-08, 0.003480856, 0.003359839, 0.005663206,& +& 0.0057, 0.005628105, 0.005635076, 0.005749099, 0.000429764, 0.006008456, 0.000543711, 0.005058971, 0.002693037, 0.00569& +&7008, 0.004455299, 0.00178697, 0.00136152, 0.002278313, 0.003132851, 3.792e-06, 0.005018927, 0.00540665, 0.005697817, 0.& +&003730563, 0.005566902, 0.00411705, 0.005432043, 0.005994381, 0.004087705, 0.001106053, 0.002579665, 0.005347236, 0.0057& +&72003, 0.000507974, 0.005717077, 0.001110084, 0.005525474, 0.000251984, 0.005370641, 6.0842e-05, 1.7e-08, 0.003359839, 0& +&.003480856, 0.005628105, 0.005635076, 0.005663206, 0.0057, 0.006008456, 0.000543711, 0.005749099, 0.000429764, 0.0056970& +&08, 0.004455299, 0.005058971, 0.002693037, 0.00136152, 0.00178697, 0.003132851, 3.792e-06, 0.002278313, 0.00540665, 0.00& +&5018927, 0.005566902, 0.00411705, 0.005697817, 0.003730563, 0.005432043, 0.005994381, 0.004087705, 0.002579665, 0.001106& +&053, 0.005772003, 0.005347236, 0.000507974, 0.0045514, 0.003161204, 0.003731014, 0.00180865, 0.002471448, 0.004527096, 0& +&.004743683, 0.004573654, 0.004299122, 1.0278e-05, 1e-09, 0.003927125, 0.004160579, 0.003468612, 0.004230164, 0.000267165& +&, 0.004419134, 0.004295228, 0.003273688, 0.003444975, 0.002006337, 0.000106808, 0.000262417, 0.004270011, 0.004511862, 0& +&.004549099, 0.004261687, 0.001647289, 0.000194389, 0.000717955, 0.004380679, 0.00460546, 0.001288284, 0.002094144, 0.002& +&586282, 0.000681049, 0.004820746, 0.004439704, 0.001195358, 0.004315735, 0.004466418, 0.000546029, 0.003138111, 0.004473& +&535, 0.004362303, 0.004377079, 0.003843749, 0.002170379, 0.000224167, 0.0039969, 0.002806045, 0.003891779, 0.000251278, & +&0.004558547, 0.000251717, 0.004451699, 3.55e-07, 0.004591589, 0.003818382, 0.002042448, 0.000192022, 0.004455065, 0.0033& +&87637, 0.004347076, 0.001064055, 0.004648009, 0.000515984, 0.000162786, 0.004727956, 0.003380066, 0.000403724, 0.0011479& +&46, 6.4841e-05, 0.004542419, 0.002303039, 0.004719375, 0.004536911, 0.003432848, 0.004013778 /) +real(wp), parameter, dimension(527) :: spot_dimethylsulfoxide_xtb = (/ 0.115070488, 0.03460608, -0.045014309, -0.0260896& +&95, 0.07294241, -0.171187663, -0.026089695, 0.07294241, -0.171187663, 0.016412126, 0.016412126, 0.022229085, 0.045126105& +&, -0.094206573, 0.006057763, 0.022229085, 0.045126105, -0.094206573, 0.006057763, -0.15665352, 0.114247607, -0.15665352,& +& 0.114247607, -0.034936862, 0.074770925, -0.034936862, 0.074770925, -0.070651612, -0.132882949, -0.070651612, -0.1328829& +&49, 0.015689466, 0.047908359, -0.059729838, 0.015689466, 0.047908359, -0.059729838, -0.010087906, 0.06670695, -0.0671845& +&74, -0.010087906, 0.06670695, -0.067184574, 0.002812238, 0.057180706, -0.149715371, 0.002812238, 0.057180706, -0.1497153& +&71, -0.082141752, 0.099399092, -0.082141752, 0.099399092, -0.003254262, 0.060814835, 0.053948082, -0.083943521, 0.090309& +&883, -0.044778153, -0.044778153, -0.162857693, -0.162857693, 0.034223794, 0.034223794, 0.033743301, 0.033743301, -0.1793& +&53167, -0.149488809, -0.11482982, -0.11482982, -0.144924381, -0.1709952, -0.144924381, -0.1709952, -0.125725303, -0.1380& +&11377, -0.103470696, -0.125725303, -0.138011377, -0.103470696, -0.15947736, -0.135530301, -0.15947736, -0.135530301, -0.& +&174821752, -0.180876023, -0.174821752, -0.180876023, -0.149515735, -0.178010116, -0.149515735, -0.178010116, -0.16069254& +&9, -0.169421541, -0.160692549, -0.169421541, -0.108998538, -0.15441592, -0.12264681, -0.108998538, -0.15441592, -0.12264& +&681, -0.136712613, -0.157721037, -0.136712613, -0.157721037, -0.121681091, -0.167345912, -0.111162444, -0.121681091, -0.& +&167345912, -0.111162444, -0.164373246, -0.178760091, -0.164373246, -0.178760091, -0.127409402, -0.172240754, -0.10564845& +&9, -0.165252685, -0.182055967, -0.15316919, -0.15316919, -0.174172322, -0.174172322, -0.092931708, -0.133252948, -0.0929& +&31708, -0.133252948, -0.145874363, -0.145874363, 0.083279147, 0.069912532, 0.033767529, 0.039911736, 0.02489905, 0.06426& +&7483, -0.009360416, 0.044295117, 0.111704023, 0.069479457, 0.04189601, 0.045513214, 0.031398451, 0.038402342, 0.05519056& +&9, 0.065742092, 0.017809572, 0.040721021, 0.084054815, 0.014936969, 0.045564273, -0.088110922, 0.084372605, -0.115234381& +&, 0.069666734, 0.095491422, 0.078687985, 0.013168328, 0.081936972, -0.046051751, 0.051915976, 0.097378497, -0.101001274,& +& 0.060059686, 0.01129952, 0.058966561, -0.00491549, 0.050279485, 0.116591004, 0.091444168, 0.044135552, 0.053560365, 0.0& +&16646214, 0.033316873, 0.007234765, 0.061923161, 0.038668416, 0.052477417, 0.015060585, 0.039502539, 0.038648135, 0.0651& +&24913, 8.16e-07, 0.042159028, 0.099011809, -0.028629878, 0.05575978, -0.015637479, 0.077012309, -0.050384941, 0.05558247& +&, 0.104245208, 0.073471806, 0.081499195, -0.022496044, 0.051656007, 0.096701139, -0.13603343, 0.062990494, 0.025958344, & +&0.047072179, -0.036223346, 0.065033676, 0.093495293, 0.047679884, 0.028805869, 0.052246008, 0.02717932, 0.032794754, 0.0& +&83279147, 0.069912532, 0.033767529, 0.039911736, 0.111704023, 0.069479457, 0.02489905, 0.064267483, -0.009360416, 0.0442& +&95117, 0.04189601, 0.045513214, 0.031398451, 0.038402342, 0.084054815, 0.014936969, 0.045564273, 0.055190569, 0.06574209& +&2, 0.017809572, 0.040721021, 0.095491422, 0.078687985, -0.088110922, 0.084372605, -0.115234381, 0.069666734, 0.097378497& +&, -0.101001274, 0.060059686, 0.013168328, 0.081936972, -0.046051751, 0.051915976, 0.116591004, 0.091444168, 0.01129952, & +&0.058966561, -0.00491549, 0.050279485, 0.007234765, 0.061923161, 0.044135552, 0.053560365, 0.016646214, 0.033316873, 0.0& +&38668416, 0.052477417, 0.015060585, 0.039502539, 0.099011809, -0.028629878, 0.05575978, 0.038648135, 0.065124913, 8.16e-& +&07, 0.042159028, 0.104245208, 0.073471806, -0.015637479, 0.077012309, -0.050384941, 0.05558247, 0.081499195, -0.02249604& +&4, 0.051656007, 0.096701139, -0.13603343, 0.062990494, 0.025958344, 0.047072179, 0.093495293, -0.036223346, 0.065033676,& +& 0.047679884, 0.028805869, 0.032794754, 0.052246008, 0.02717932, -0.016354965, 0.040805204, 0.02966417, 0.061796761, 0.0& +&15637062, 0.037852179, 0.046311902, 0.03497628, 0.043724647, 0.049254741, 0.060633376, -0.000879317, -0.009677559, 0.025& +&38259, -0.000167244, 0.022196867, 0.060226791, 0.017081943, 0.056581387, 0.041647866, 0.052424161, 0.028932391, 0.041541& +&349, 0.03403083, 0.053237075, 0.026750945, 0.047464136, 0.038811889, 0.061735288, 0.01796007, 0.015558015, 0.002213124, & +&0.039217032, 0.007646284, -0.019559875, 0.028230863, 0.051851209, 0.008213159, 0.044613492, 0.037321322, 0.050469086, 0.& +&032432599, 0.013937472, 0.051859342, -0.003726276, 0.059841209, 0.026324591, 0.038640954, 0.024971559, 0.039153621, 0.06& +&9764931, 0.073487313, 0.001553665, 0.054186316, -0.006947577, 0.056872491, 0.073331907, 0.029431688, 0.042069799, 0.0251& +&72448, 0.047395346, 0.026349086, 0.049656298, 0.062908538, 0.019639291, 0.045251494, 0.013200899, 0.048433005, -0.005573& +&824, 0.060727402, 0.067563962, 0.011699628, 0.047831661, -0.021594226, 0.06300725, 0.038895852, 0.044192388, 0.03416675,& +& 0.033975877, 0.091229034, 0.098955034, 0.086468394, 0.081927536, 0.107262947, 0.10015391, 0.081574771, 0.093820943, 0.1& +&0173504, 0.089444707, 0.08821945, 0.094770701, 0.09338935, 0.09096505, 0.085952117, 0.098000839, 0.09210711, 0.084183567& +&, 0.082558505, 0.108303447, 0.105592629, 0.085921143, 0.11681618, 0.083512314, 0.118342792, 0.11052082, 0.089556772, 0.1& +&04702006, 0.087730557, 0.085028932, 0.100090603, 0.096539934, 0.095530764, 0.092997227, 0.089569436, 0.081506215, 0.1166& +&14148, 0.08558815, 0.100125982, 0.089426438, 0.091229034, 0.098955034, 0.107262947, 0.10015391, 0.086468394, 0.081927536& +&, 0.081574771, 0.10173504, 0.093820943, 0.094770701, 0.09338935, 0.089444707, 0.08821945, 0.098000839, 0.09210711, 0.090& +&96505, 0.085952117, 0.108303447, 0.105592629, 0.084183567, 0.082558505, 0.11681618, 0.085921143, 0.118342792, 0.11052082& +&, 0.083512314, 0.104702006, 0.089556772, 0.100090603, 0.096539934, 0.087730557, 0.085028932, 0.095530764, 0.092997227, 0& +&.089569436, 0.116614148, 0.081506215, 0.100125982, 0.08558815, 0.089426438, 0.032432599, -0.003726276, 0.059841209, 0.01& +&3937472, 0.051859342, 0.024971559, 0.039153621, 0.026324591, 0.038640954, 0.073487313, 0.069764931, -0.006947577, 0.0568& +&72491, 0.001553665, 0.054186316, 0.073331907, 0.025172448, 0.047395346, 0.029431688, 0.042069799, 0.062908538, 0.0263490& +&86, 0.049656298, 0.013200899, 0.048433005, 0.019639291, 0.045251494, 0.067563962, -0.005573824, 0.060727402, 0.011699628& +&, 0.047831661, -0.021594226, 0.06300725, 0.044192388, 0.038895852, 0.033975877, 0.03416675, -0.016354965, 0.040805204, 0& +&.02966417, 0.061796761, 0.015637062, 0.037852179, 0.046311902, 0.03497628, 0.043724647, 0.049254741, 0.060633376, -0.000& +&879317, -0.009677559, 0.02538259, -0.000167244, 0.022196867, 0.060226791, 0.017081943, 0.056581387, 0.041647866, 0.05242& +&4161, 0.028932391, 0.041541349, 0.03403083, 0.053237075, 0.026750945, 0.047464136, 0.038811889, 0.061735288, 0.01796007,& +& 0.015558015, 0.002213124, 0.039217032, 0.007646284, -0.019559875, 0.028230863, 0.051851209, 0.008213159, 0.044613492, 0& +&.037321322, 0.050469086 /) diff --git a/DB/xtb/dodecane.fh b/DB/xtb/dodecane.fh new file mode 100644 index 0000000..d781c7e --- /dev/null +++ b/DB/xtb/dodecane.fh @@ -0,0 +1,1239 @@ +!>COSMO file for dodecane from xtb +real(wp), parameter :: area_dodecane_xtb = 557.612784644243, volume_dodecane_xtb = 0, energy_dodecane_xtb = -38.986481452 +integer, parameter, dimension(38) :: aid_dodecane_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18& +&, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38 /) +real(wp), parameter, dimension(38,3) :: axyz_dodecane_xtb = reshape(btoa*(/ [1.19404164338418, 0.81110600846413, -0.0004& +&182687468], [-1.19419998290318, -0.81306518319192, -0.0013071405314], [3.62914697834322, -0.74202140287562, 0.0058639477& +&8333], [-3.62869985164043, 0.74096734258082, -0.00625531836847], [6.01691769040894, 0.88305660187729, 0.0027764116422], & +&[-6.0173059118419, -0.88296305339907, -0.00499018933241], [8.45194296397389, -0.66956415200502, 0.00995887326603], [-8.4& +&5178763593993, 0.67050728446025, -0.00847541095313], [10.84181445204018, 0.95324307677234, 0.00750429064689], [-10.84169& +&898790201, -0.95219995604562, -0.0077008971659], [13.26170491852095, -0.62266446861374, 0.01333611375539], [-13.26181960& +&785818, 0.62342865131201, -0.01121442232398], [1.17319370398278, 2.06044601068095, 1.66108660890928], [1.17813315591258,& +& 2.05508028601887, -1.66599561482308], [-1.17808753152496, -2.05742486297489, 1.66394910818048], [-1.17395452575129, -2.& +&06182252716397, -1.6632029008817], [3.64876937591703, -1.99342449677193, -1.65401974265319], [3.64643070131502, -1.98369& +&513730246, 1.6730514007077], [-3.64535392370135, 1.9843172480085, -1.67221911104509], [-3.64799110831791, 1.990780917719& +&52, 1.6548202386152], [5.99676073270301, 2.13489550770857, 1.66232297461321], [5.99964633839614, 2.12424800805556, -1.66& +&478688261455], [-5.99985844254271, -2.12700069578321, 1.6604449672535], [-5.99824347164243, -2.13203401165979, -1.666652& +&47743223], [8.47414509378905, -1.92176562669794, -1.6496132335895], [8.47067830148697, -1.91163703185975, 1.677190974967& +&27], [-8.47297193041226, 1.91962103181212, 1.6534164313884], [-8.47102588797809, 1.91553535604166, -1.67343233127208], [& +&10.82138247132363, 2.1937003697904, -1.65798597710947], [10.81912388932608, 2.20247533481654, 1.66636988851413], [-10.82& +&116548936275, -2.19486089654363, 1.65613687362175], [-10.81915981966389, -2.19931562173832, -1.6681780605283], [13.34709& +&732425781, -1.83816926198478, 1.68901131346435], [13.34982475737404, -1.8464580826596, -1.65614812238971], [14.949166305& +&62218, 0.57584003653126, 0.01177209918551], [-13.34787357998368, 1.84056022373167, -1.68568380196829], [-14.949129410357& +&58, -0.57526518479141, -0.01025416560863], [-13.34959369875319, 1.84554235768024, 1.65952155282327] /), shape(axyz_dodec& +&ane_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(38) :: aelement_dodecane_xtb = (/ 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c& +&', 'c', 'c', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h& +&', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(1686) :: sid_dodecane_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& +& 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2,& +& 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,& +& 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3,& +& 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4,& +& 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5,& +& 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6,& +& 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6,& +& 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7,& +& 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8,& +& 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9,& +& 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9,& +& 9, 9, 9, 9, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10,& +& 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 11,& +& 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11,& +& 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11,& +& 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12,& +& 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12,& +& 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12,& +& 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13,& +& 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 14, 14, 14, 14, 14, 14, 14, 14, 14,& +& 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 15,& +& 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15,& +& 15, 15, 15, 15, 15, 15, 15, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16,& +& 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17,& +& 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 18, 18, 18, 18, 18, 18, 18,& +& 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18,& +& 18, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19,& +& 19, 19, 19, 19, 19, 19, 19, 19, 19, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20,& +& 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21,& +& 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 22, 22, 22, 22, 22,& +& 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22,& +& 22, 22, 22, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23,& +& 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24,& +& 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25,& +& 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 26, 26, 26,& +& 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26,& +& 26, 26, 26, 26, 26, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27,& +& 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28,& +& 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 29, 29, 29, 29, 29, 29, 29, 29, 29,& +& 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29,& +& 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30,& +& 30, 30, 30, 30, 30, 30, 30, 30, 30, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31,& +& 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32,& +& 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 33, 33, 33,& +& 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33,& +& 33, 33, 33, 33, 33, 33, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34,& +& 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35,& +& 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 36, 36, 36, 36,& +& 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36,& +& 36, 36, 36, 36, 36, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37,& +& 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38,& +& 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38 /) +real(wp), parameter, dimension(1686,3) :: sxyz_dodecane_xtb = reshape(btoa*(/ [1.194041643, 5.042353058, -0.000418269], & +&[1.194041643, 0.811106008, 4.230828781], [1.194041643, 0.811106008, -4.231665318], [3.636953266, 3.254017631, 2.44249335& +&4], [-1.24886998, 3.254017631, 2.442493354], [3.636953266, 3.254017631, -2.443329892], [-1.24886998, 3.254017631, -2.443& +&329892], [1.977311629, 1.594375994, 4.083259957], [0.410771658, 1.594375994, 4.083259957], [1.977311629, 0.027836023, 4.& +&083259957], [0.410771658, 0.027836023, 4.083259957], [1.977311629, 1.594375994, -4.084096495], [0.410771658, 1.594375994& +&, -4.084096495], [1.977311629, 0.027836023, -4.084096495], [0.410771658, 0.027836023, -4.084096495], [1.977311629, 4.894& +&784234, 0.782851717], [0.410771658, 4.894784234, 0.782851717], [1.977311629, 4.894784234, -0.783688255], [0.410771658, 4& +&.894784234, -0.783688255], [4.115383667, 3.732448032, 0.913350385], [-1.72730038, 3.732448032, 0.913350385], [4.11538366& +&7, 3.732448032, -0.914186923], [-1.72730038, 3.732448032, -0.914186923], [2.107810297, 3.732448032, 2.920923755], [0.280& +&272989, 3.732448032, 2.920923755], [2.107810297, 3.732448032, -2.921760293], [0.280272989, 3.732448032, -2.921760293], [& +&2.868301559, 2.485365924, 3.506312269], [-0.480218272, 2.485365924, 3.506312269], [2.868301559, -0.863153907, 3.50631226& +&9], [-0.480218272, -0.863153907, 3.506312269], [2.868301559, 2.485365924, -3.507148807], [-0.480218272, 2.485365924, -3.& +&507148807], [2.868301559, -0.863153907, -3.507148807], [-0.480218272, -0.863153907, -3.507148807], [2.868301559, 4.31783& +&6546, 1.673841647], [-0.480218272, 4.317836546, 1.673841647], [2.868301559, 4.317836546, -1.674678184], [-0.480218272, 4& +&.317836546, -1.674678184], [3.218139185, 4.526813308, -0.000418269], [-0.830055898, 4.526813308, -0.000418269], [3.21813& +&9185, 0.811106008, 3.715289031], [-0.830055898, 0.811106008, 3.715289031], [3.218139185, 0.811106008, -3.716125568], [-0& +&.830055898, 0.811106008, -3.716125568], [1.194041643, 2.83520355, 3.715289031], [1.194041643, -1.212991533, 3.715289031]& +&, [1.194041643, 2.83520355, -3.716125568], [1.194041643, -1.212991533, -3.716125568], [1.194041643, 4.526813308, 2.02367& +&9273], [1.194041643, 4.526813308, -2.02451581], [-1.194199983, -5.044312233, -0.001307141], [-1.194199983, -0.813065183,& +& 4.229939909], [-1.194199983, -0.813065183, -4.23255419], [1.24871164, -3.255976806, 2.441604482], [-3.637111606, -3.255& +&976806, 2.441604482], [1.24871164, -3.255976806, -2.444218764], [-3.637111606, -3.255976806, -2.444218764], [-0.41092999& +&7, -0.029795197, 4.082371085], [-1.977469969, -0.029795197, 4.082371085], [-0.410929997, -1.596335169, 4.082371085], [-1& +&.977469969, -1.596335169, 4.082371085], [-0.410929997, -0.029795197, -4.084985366], [-1.977469969, -0.029795197, -4.0849& +&85366], [-0.410929997, -1.596335169, -4.084985366], [-1.977469969, -1.596335169, -4.084985366], [-0.410929997, -4.896743& +&409, 0.781962845], [-1.977469969, -4.896743409, 0.781962845], [-0.410929997, -4.896743409, -0.784577126], [-1.977469969,& +& -4.896743409, -0.784577126], [1.727142041, -3.734407207, 0.912461513], [-4.115542007, -3.734407207, 0.912461513], [1.72& +&7142041, -3.734407207, -0.915075794], [-4.115542007, -3.734407207, -0.915075794], [-0.280431329, -3.734407207, 2.9200348& +&83], [-2.107968637, -3.734407207, 2.920034883], [-0.280431329, -3.734407207, -2.922649164], [-2.107968637, -3.734407207,& +& -2.922649164], [0.480059932, 0.861194732, 3.505423397], [-2.868459898, 0.861194732, 3.505423397], [0.480059932, -2.4873& +&25099, 3.505423397], [-2.868459898, -2.487325099, 3.505423397], [0.480059932, 0.861194732, -3.508037678], [-2.868459898,& +& 0.861194732, -3.508037678], [0.480059932, -2.487325099, -3.508037678], [-2.868459898, -2.487325099, -3.508037678], [0.4& +&80059932, -4.319795721, 1.672952775], [-2.868459898, -4.319795721, 1.672952775], [0.480059932, -4.319795721, -1.67556705& +&6], [-2.868459898, -4.319795721, -1.675567056], [0.829897559, -4.528772483, -0.001307141], [-3.218297525, -4.528772483, & +&-0.001307141], [0.829897559, -0.813065183, 3.714400159], [-3.218297525, -0.813065183, 3.714400159], [0.829897559, -0.813& +&065183, -3.71701444], [-3.218297525, -0.813065183, -3.71701444], [-1.194199983, 1.211032359, 3.714400159], [-1.194199983& +&, -2.837162725, 3.714400159], [-1.194199983, 1.211032359, -3.71701444], [-1.194199983, -2.837162725, -3.71701444], [-1.1& +&94199983, -4.528772483, 2.022790401], [-1.194199983, -4.528772483, 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0.003038087, 0.& +&002199752, 0.001695219, 0.003951341, -9.4928e-05, 0.00229164, -0.004598447, 0.004149751, -0.000244818, 0.004932121, 0.00& +&4012864, 0.000981347, -0.002936926, 0.004727509, 0.002773991, 0.004676497, 0.002849372, 0.0038675, -0.001623608, 0.00337& +&0567, 0.000495288, 0.002245079, 0.00353792, 0.000295434, 0.002786604, -0.001002962, 0.004374426, 0.004393026, 0.00560156& +&, 0.001117568, 0.004426586, 0.004427012, -5.78e-07, -3.385e-06, 0.00265658, -0.001111665, 0.002656802, -0.001111955, 0.0& +&05801447, 0.005009924, 0.005801693, 0.00501059, 0.005350984, 0.005351191, 0.004339195, 0.003353781, 0.004339321, 0.00335& +&5041, 0.002026569, 0.002027661, 0.002659607, 0.002659492, 0.003842388, 0.003842908, 0.005509914, 0.003678854, 0.00551022& +&2, 0.003681473, 0.004514867, 0.005925604, 0.003667732, 0.002332622, 0.0023311, 0.00497488, 0.004975634, -0.001104581, -0& +&.001103343, 0.000658121, 0.000658979, 0.002797659, 0.002748292, 0.001957799, 0.00479682, 0.002960053, 0.003956749, 0.000& +&858329, 0.002205331, 0.001021544, 0.002221133, 0.003021325, 0.003924081, 0.002188925, 0.001664511, -0.000106555, 0.00393& +&6184, -0.000221904, 0.00415247, -0.004541354, 0.002305542, 0.004013191, 0.004929842, 0.002786229, 0.004731448, -0.002881& +&534, 0.001009999, 0.002840799, 0.004665616, -0.001615753, 0.003859906, 0.00047127, 0.003348622, 0.002223639, 0.000326864& +&, 0.003550954, 0.002788164, 0.004380856, -0.000958021, 0.004384735, 0.005600136, 0.001118155, 0.004426526, 0.004425829, & +&-3.447e-06, -2.688e-06, -0.001110596, 0.002657103, -0.00111095, 0.002656703, 0.005008825, 0.005800513, 0.005008292, 0.00& +&5800251, 0.005350682, 0.0053504, 0.003353271, 0.004338412, 0.003351918, 0.004337848, 0.002027631, 0.002026214, 0.0026590& +&77, 0.002658454, 0.003842806, 0.003842099, 0.003679009, 0.005509366, 0.003677077, 0.005508927, 0.004514657, 0.003665448,& +& 0.005924764, 0.002330304, 0.002330466, 0.004974215, 0.004973434, -0.001103331, -0.001105134, 0.000659647, 0.000658287, & +&0.002812617, 0.002731318, 0.001953501, 0.004799424, 0.00294567, 0.003946353, 0.000832555, 0.002186046, 0.003031957, 0.00& +&3935071, 0.001041992, 0.002240235, 0.002196338, -0.000101011, 0.003946422, 0.001686189, -0.000240542, 0.004149693, -0.00& +&4585583, 0.0022947, 0.004011572, 0.004930419, 0.00277587, 0.004727609, -0.002924195, 0.000988107, 0.002845235, 0.0046725& +&27, -0.00162466, 0.003864742, 0.000486532, 0.003363633, 0.002238725, 0.000302297, 0.003540529, 0.002786439, 0.004375006,& +& -0.000992404, 0.004389488 /) diff --git a/DB/xtb/ethanol.fh b/DB/xtb/ethanol.fh new file mode 100644 index 0000000..252a791 --- /dev/null +++ b/DB/xtb/ethanol.fh @@ -0,0 +1,353 @@ +!>COSMO file for ethanol from xtb +real(wp), parameter :: area_ethanol_xtb = 159.5906951046014, volume_ethanol_xtb = 0, energy_ethanol_xtb = -11.4019937179 +integer, parameter, dimension(9) :: aid_ethanol_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9 /) +real(wp), parameter, dimension(9,3) :: axyz_ethanol_xtb = reshape(btoa*(/ [-2.99617381799567, 0.56298891786327, -0.16577& +&258042388], [-0.77136736392271, -1.00266452790273, -0.14648934556824], [1.64833826642053, 0.5390470434632, -0.1714471605& +&9686], [-0.80772079861, -2.2711215429536, 1.50006403684648], [-0.90554630959171, -2.17390599407596, -1.84731847590102], & +&[3.29524941460944, -0.71602819194728, -0.19628586990995], [1.72682534174897, 1.75640914974811, -1.8429158070234], [1.779& +&63202887109, 1.73019536131524, 1.51828874768283], [-2.96923676152989, 1.57507978448976, 1.35187645489409] /), shape(axyz& +&_ethanol_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(9) :: aelement_ethanol_xtb = (/ 'o', 'c', 'c', 'h', 'h', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(480) :: sid_ethanol_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& +&, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& +&, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& +&, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& +&, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3& +&, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3& +&, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4& +&, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5& +&, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6& +&, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7& +&, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8& +&, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9& +&, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 /) +real(wp), parameter, dimension(480,3) :: sxyz_ethanol_xtb = reshape(btoa*(/ [-6.457355462, 0.562988918, -0.16577258], [-& +&2.996173818, 4.024170562, -0.16577258], [-2.996173818, 0.562988918, 3.295409064], [-2.996173818, 0.562988918, -3.6269542& +&25], [-0.997859664, 2.561303072, 1.832541574], [-4.994487972, 2.561303072, 1.832541574], [-4.994487972, -1.435325236, 1.& +&832541574], [-0.997859664, 2.561303072, -2.164086734], [-4.994487972, 2.561303072, -2.164086734], [-4.994487972, -1.4353& +&25236, -2.164086734], [-2.355454979, 1.203707757, 3.174697014], [-3.636892657, 1.203707757, 3.174697014], [-2.355454979,& +& -0.077729921, 3.174697014], [-3.636892657, -0.077729921, 3.174697014], [-2.355454979, 1.203707757, -3.506242175], [-3.6& +&36892657, 1.203707757, -3.506242175], [-2.355454979, -0.077729921, -3.506242175], [-3.636892657, -0.077729921, -3.506242& +&175], [-2.355454979, 3.903458512, 0.474946259], [-3.636892657, 3.903458512, 0.474946259], [-3.636892657, -2.777480677, 0& +&.474946259], [-2.355454979, 3.903458512, -0.80649142], [-3.636892657, 3.903458512, -0.80649142], [-3.636892657, -2.77748& +&0677, -0.80649142], [-6.336643413, 1.203707757, 0.474946259], [-6.336643413, -0.077729921, 0.474946259], [-6.336643413, & +&1.203707757, -0.80649142], [-6.336643413, -0.077729921, -0.80649142], [-5.385846477, 2.952661577, 0.581694834], [-5.3858& +&46477, -1.826683742, 0.581694834], [-5.385846477, 2.952661577, -0.913239995], [-5.385846477, -1.826683742, -0.913239995]& +&, [-5.385846477, 1.310456332, 2.223900079], [-5.385846477, -0.184478497, 2.223900079], [-5.385846477, 1.310456332, -2.55& +&544524], [-5.385846477, -0.184478497, -2.55544524], [-3.743641232, -1.826683742, 2.223900079], [-2.248706404, 2.95266157& +&7, -2.55544524], [-3.743641232, 2.952661577, -2.55544524], [-3.743641232, -1.826683742, -2.55544524], [-1.626620677, 1.9& +&32542059, 2.702750866], [-4.365726959, 1.932542059, 2.702750866], [-4.365726959, -0.806564223, 2.702750866], [-1.6266206& +&77, 1.932542059, -3.034296027], [-4.365726959, 1.932542059, -3.034296027], [-4.365726959, -0.806564223, -3.034296027], [& +&-1.626620677, 3.431512364, 1.20378056], [-4.365726959, 3.431512364, 1.20378056], [-4.365726959, -2.305534528, 1.20378056& +&], [-1.626620677, 3.431512364, -1.535325721], [-4.365726959, 3.431512364, -1.535325721], [-4.365726959, -2.305534528, -1& +&.535325721], [-5.864697264, 1.932542059, 1.20378056], [-5.864697264, -0.806564223, 1.20378056], [-5.864697264, 1.9325420& +&59, -1.535325721], [-5.864697264, -0.806564223, -1.535325721], [-1.340451716, 3.60245642, -0.16577258], [-4.65189592, 3.& +&60245642, -0.16577258], [-4.65189592, -2.476478584, -0.16577258], [-6.03564132, 2.21871102, -0.16577258], [-6.03564132, & +&-1.092733184, -0.16577258], [-1.340451716, 0.562988918, 2.873694922], [-4.65189592, 0.562988918, 2.873694922], [-1.34045& +&1716, 0.562988918, -3.205240082], [-4.65189592, 0.562988918, -3.205240082], [-6.03564132, 0.562988918, 1.489949521], [-6& +&.03564132, 0.562988918, -1.821494682], [-2.996173818, -1.092733184, 2.873694922], [-2.996173818, 2.21871102, -3.20524008& +&2], [-2.996173818, -1.092733184, -3.205240082], [-2.996173818, 3.60245642, 1.489949521], [-2.996173818, 3.60245642, -1.8& +&21494682], [-0.771367364, 3.228582522, -0.146489346], [-0.771367364, -5.233911577, -0.146489346], [-0.771367364, -1.0026& +&64528, 4.084757704], [-0.771367364, -1.002664528, -4.377736395], [1.671544259, -3.445576151, 2.296422277], [-3.214278987& +&, -3.445576151, 2.296422277], [1.671544259, -3.445576151, -2.589400969], [-3.214278987, -3.445576151, -2.589400969], [0.& +&011902622, -0.219394542, 3.93718888], [-1.55463735, -0.219394542, 3.93718888], [0.011902622, -1.785934514, 3.93718888], & +&[-1.55463735, -1.785934514, 3.93718888], [0.011902622, -0.219394542, -4.230167571], [-1.55463735, -0.219394542, -4.23016& +&7571], [0.011902622, -1.785934514, -4.230167571], [-1.55463735, -1.785934514, -4.230167571], [-1.55463735, 3.081013698, & +&0.63678064], [0.011902622, -5.086342754, 0.63678064], [-1.55463735, -5.086342754, 0.63678064], [-1.55463735, 3.081013698& +&, -0.929759331], [0.011902622, -5.086342754, -0.929759331], [-1.55463735, -5.086342754, -0.929759331], [-4.85504559, -1.& +&785934514, 0.63678064], [-4.85504559, -1.785934514, -0.929759331], [2.14997466, -3.924006552, 0.767279308], [-3.69270938& +&8, -3.924006552, 0.767279308], [2.14997466, -3.924006552, -1.060257999], [-3.692709388, -3.924006552, -1.060257999], [-3& +&.692709388, -0.088895874, 2.774852678], [2.14997466, -1.916433182, 2.774852678], [-3.692709388, -1.916433182, 2.77485267& +&8], [-3.692709388, -0.088895874, -3.067831369], [2.14997466, -1.916433182, -3.067831369], [-3.692709388, -1.916433182, -& +&3.067831369], [-1.685136018, 1.918677496, 2.774852678], [0.14240129, -3.924006552, 2.774852678], [-1.685136018, -3.92400& +&6552, 2.774852678], [-1.685136018, 1.918677496, -3.067831369], [0.14240129, -3.924006552, -3.067831369], [-1.685136018, & +&-3.924006552, -3.067831369], [0.902892551, 0.671595387, 3.360241192], [-2.445627279, 0.671595387, 3.360241192], [0.90289& +&2551, -2.676924443, 3.360241192], [-2.445627279, -2.676924443, 3.360241192], [0.902892551, 0.671595387, -3.653219883], [& +&-2.445627279, 0.671595387, -3.653219883], [0.902892551, -2.676924443, -3.653219883], [-2.445627279, -2.676924443, -3.653& +&219883], [0.902892551, -4.509395066, 1.52777057], [-2.445627279, -4.509395066, 1.52777057], [0.902892551, -4.509395066, & +&-1.820749261], [-2.445627279, -4.509395066, -1.820749261], [2.735363174, -2.676924443, 1.52777057], [-4.278097902, -2.67& +&6924443, 1.52777057], [2.735363174, -2.676924443, -1.820749261], [-4.278097902, -2.676924443, -1.820749261], [1.25273017& +&8, -4.718371827, -0.146489346], [-2.795464906, -4.718371827, -0.146489346], [2.944339936, -3.02676207, -0.146489346], [-& +&4.487074663, -3.02676207, -0.146489346], [1.252730178, -1.002664528, 3.569217954], [-2.795464906, -1.002664528, 3.569217& +&954], [1.252730178, -1.002664528, -3.862196645], [-2.795464906, -1.002664528, -3.862196645], [-4.487074663, -1.002664528& +&, 1.877608196], [-4.487074663, -1.002664528, -2.170586887], [-0.771367364, 1.021433014, 3.569217954], [-0.771367364, -3.& +&02676207, 3.569217954], [-0.771367364, 1.021433014, -3.862196645], [-0.771367364, -3.02676207, -3.862196645], [-0.771367& +&364, 2.713042772, 1.877608196], [-0.771367364, -4.718371827, 1.877608196], [-0.771367364, 2.713042772, -2.170586887], [-& +&0.771367364, -4.718371827, -2.170586887], [5.879585316, 0.539047043, -0.171447161], [1.648338266, 4.770294093, -0.171447& +&161], [1.648338266, -3.692200006, -0.171447161], [1.648338266, 0.539047043, 4.059799889], [1.648338266, 0.539047043, -4.& +&40269421], [4.091249889, 2.981958666, 2.271464462], [-0.794573357, 2.981958666, 2.271464462], [4.091249889, -1.90386458,& +& 2.271464462], [4.091249889, 2.981958666, -2.614358784], [-0.794573357, 2.981958666, -2.614358784], [4.091249889, -1.903& +&86458, -2.614358784], [2.431608252, 1.322317029, 3.912231065], [0.865068281, 1.322317029, 3.912231065], [2.431608252, -0& +&.244222942, 3.912231065], [0.865068281, -0.244222942, 3.912231065], [2.431608252, 1.322317029, -4.255125386], [0.8650682& +&81, 1.322317029, -4.255125386], [2.431608252, -0.244222942, -4.255125386], [0.865068281, -0.244222942, -4.255125386], [2& +&.431608252, 4.622725269, 0.611822825], [0.865068281, 4.622725269, 0.611822825], [2.431608252, -3.544631182, 0.611822825]& +&, [2.431608252, 4.622725269, -0.954717146], [0.865068281, 4.622725269, -0.954717146], [2.431608252, -3.544631182, -0.954& +&717146], [5.732016492, 1.322317029, 0.611822825], [5.732016492, -0.244222942, 0.611822825], [5.732016492, 1.322317029, -& +&0.954717146], 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-3.425891916], [-2.484119749, -1.680142883, -3.425891916], [0.67302713, -2.667669105, -3.425891916],& +& [-2.484119749, -2.667669105, -3.425891916], [-0.411783198, -3.752479434, -3.425891916], [-1.399309421, -3.752479434, -3& +&.425891916], [-0.000844905, -1.269204589, -3.742211865], [-1.810247715, -1.269204589, -3.742211865], [-0.000844905, -3.0& +&78607399, -3.742211865], [-1.810247715, -3.078607399, -3.742211865], [-0.000844905, -4.068799383, -2.752019881], [-1.810& +&247715, -4.068799383, -2.752019881], [0.989347079, -3.078607399, -2.752019881], [-2.800439698, -3.078607399, -2.75201988& +&1], [0.188193004, -4.181721856, -1.847318476], [-1.999285623, -4.181721856, -1.847318476], [-2.913362171, -3.267645307, & +&-1.847318476], [0.188193004, -2.173905994, -3.855134338], [-1.999285623, -2.173905994, -3.855134338], [-2.913362171, -2.& +&173905994, -2.941057789], [-0.90554631, -1.080166681, -3.855134338], [-0.90554631, -3.267645307, -3.855134338], [-0.9055& +&4631, -4.181721856, -2.941057789], [5.581641817, -0.716028192, -0.19628587], [3.295249415, -3.002420595, -0.19628587], [& +&4.615298684, -2.036077461, 1.123763399], [4.615298684, -2.036077461, -1.516335139], [3.718496397, -1.139275174, 2.010366& +&392], [3.718496397, -1.139275174, -2.402938131], [3.718496397, -2.922680454, 0.226961112], [2.872002432, -2.922680454, 0& +&.226961112], [3.718496397, -2.922680454, -0.619532852], [2.872002432, -2.922680454, -0.619532852], [5.501901676, -0.2927& +&8121, 0.226961112], [5.501901676, -1.139275174, 0.226961112], [5.501901676, -0.29278121, -0.619532852], [5.501901676, -1& +&.139275174, -0.619532852], [4.873822854, -2.294601632, 0.297477241], [4.873822854, -2.294601632, -0.690048981], [4.87382& +&2854, -0.222265081, 1.38228757], [4.873822854, -1.209791303, 1.38228757], [4.873822854, -0.222265081, -1.77485931], [4.8& +&73822854, -1.209791303, -1.77485931], [3.789012526, -2.294601632, 1.38228757], [3.789012526, -2.294601632, -1.77485931],& +& [4.19995082, -1.620729597, 1.698607519], [4.19995082, -1.620729597, -2.091179259], [4.19995082, -2.610921581, 0.7084155& +&35], [4.19995082, -2.610921581, -1.100987275], [5.190142803, 0.188673213, 0.708415535], [5.190142803, -1.620729597, 0.70& +&8415535], [5.190142803, 0.188673213, -1.100987275], [5.190142803, -1.620729597, -1.100987275], [4.388988728, -2.72384405& +&4, -0.19628587], [5.303065276, 0.377711121, -0.19628587], [5.303065276, -1.809767505, -0.19628587], [4.388988728, -0.716& +&028192, 1.811529992], [4.388988728, -0.716028192, -2.204101732], [5.303065276, -0.716028192, 0.897453443], [5.303065276,& +& -0.716028192, -1.290025183], [3.295249415, -1.809767505, 1.811529992], [3.295249415, -1.809767505, -2.204101732], [3.29& +&5249415, -2.723844054, 0.897453443], [3.295249415, -2.723844054, -1.290025183], [1.726825342, 4.042801553, -1.842915807]& +&, [1.726825342, 1.75640915, -4.12930821], [3.046874611, 3.076458419, -3.162965076], [0.406776073, 3.076458419, -3.162965& +&076], [2.150072324, 2.179656132, -4.049568069], [1.303578359, 2.179656132, -4.049568069], [2.150072324, 1.333162167, -4.& +&049568069], [1.303578359, 1.333162167, -4.049568069], [2.150072324, 3.963061411, -1.419668825], [1.303578359, 3.96306141& +&1, -1.419668825], [2.150072324, 3.963061411, -2.266162789], [1.303578359, 3.963061411, -2.266162789], [3.933477603, 2.17& +&9656132, -2.266162789], [3.305398782, 3.33498259, -1.349152696], [3.305398782, 3.33498259, -2.336678918], [0.148251902, & +&3.33498259, -2.336678918], [3.305398782, 2.250172261, -3.421489247], [0.148251902, 2.250172261, -3.421489247], [3.305398& +&782, 1.262646038, -3.421489247], [0.148251902, 1.262646038, -3.421489247], [2.220588453, 3.33498259, -3.421489247], [1.2& +&3306223, 3.33498259, -3.421489247], [2.631526747, 2.661110555, -3.737809196], [0.822123937, 2.661110555, -3.737809196], & +&[2.631526747, 0.851707745, -3.737809196], [0.822123937, 0.851707745, -3.737809196], [2.631526747, 3.651302539, -2.747617& +&212], [0.822123937, 3.651302539, -2.747617212], [3.621718731, 2.661110555, -2.747617212], [-0.168068047, 2.661110555, -2& +&.747617212], [2.820564655, 3.764225011, -1.842915807], [0.633086029, 3.764225011, -1.842915807], [3.734641203, 2.8501484& +&63, -1.842915807], [-0.28099052, 2.850148463, -1.842915807], [2.820564655, 1.75640915, -3.850731669], [0.633086029, 1.75& +&640915, -3.850731669], [3.734641203, 1.75640915, -2.93665512], [1.726825342, 2.850148463, -3.850731669], [1.726825342, 0& +&.662669837, -3.850731669], [1.726825342, 3.764225011, -2.93665512], [1.779632029, 4.016587764, 1.518288748], [1.77963202& +&9, 1.730195361, 3.80468115], [3.099681298, 3.050244631, 2.838338017], [0.45958276, 3.050244631, 2.838338017], [2.2028790& +&11, 2.153442344, 3.724941009], [1.356385047, 2.153442344, 3.724941009], [2.202879011, 1.306948379, 3.724941009], [1.3563& +&85047, 1.306948379, 3.724941009], [2.202879011, 3.936847623, 1.94153573], [1.356385047, 3.936847623, 1.94153573], [2.202& +&879011, 3.936847623, 1.095041765], [1.356385047, 3.936847623, 1.095041765], [3.98628429, 2.153442344, 1.94153573], [3.35& +&8205469, 3.308768801, 2.012051859], [0.201058589, 3.308768801, 2.012051859], [3.358205469, 3.308768801, 1.024525636], [3& +&.358205469, 2.223958473, 3.096862187], [0.201058589, 2.223958473, 3.096862187], [3.358205469, 1.23643225, 3.096862187], & +&[0.201058589, 1.23643225, 3.096862187], [2.27339514, 3.308768801, 3.096862187], [1.285868917, 3.308768801, 3.096862187],& +& [2.684333434, 2.634896766, 3.413182136], [0.874930624, 2.634896766, 3.413182136], [2.684333434, 0.825493956, 3.41318213& +&6], [0.874930624, 0.825493956, 3.413182136], [2.684333434, 3.62508875, 2.422990153], [0.874930624, 3.62508875, 2.4229901& +&53], [3.674525418, 2.634896766, 2.422990153], [-0.11526136, 2.634896766, 2.422990153], [2.873371342, 3.738011223, 1.5182& +&88748], [0.685892716, 3.738011223, 1.518288748], [3.787447891, 2.823934675, 1.518288748], [2.873371342, 1.730195361, 3.5& +&26104609], [0.685892716, 1.730195361, 3.526104609], [3.787447891, 1.730195361, 2.612028061], [1.779632029, 2.823934675, & +&3.526104609], [1.779632029, 0.636456048, 3.526104609], [1.779632029, 3.738011223, 2.612028061], [-5.255629164, 1.5750797& +&84, 1.351876455], [-2.969236762, 3.861472187, 1.351876455], [-2.969236762, 1.575079784, 3.638268858], [-1.649187492, 2.8& +&95129054, 2.671925724], [-4.289286031, 2.895129054, 2.671925724], [-4.289286031, 0.255030515, 2.671925724], [-2.54598977& +&9, 1.998326767, 3.558528716], [-3.392483744, 1.998326767, 3.558528716], [-2.545989779, 1.151832802, 3.558528716], [-3.39& +&2483744, 1.151832802, 3.558528716], [-2.545989779, 3.781732046, 1.775123437], [-3.392483744, 3.781732046, 1.775123437], & +&[-2.545989779, 3.781732046, 0.928629473], [-3.392483744, 3.781732046, 0.928629473], [-5.175889023, 1.998326767, 1.775123& +&437], [-5.175889023, 1.151832802, 1.775123437], [-5.175889023, 1.998326767, 0.928629473], [-1.390663322, 3.153653224, 1.& +&845639566], [-4.547810201, 3.153653224, 1.845639566], [-1.390663322, 3.153653224, 0.858113343], [-4.547810201, 3.1536532& +&24, 0.858113343], [-1.390663322, 2.068842896, 2.930449895], [-4.547810201, 2.068842896, 2.930449895], [-1.390663322, 1.0& +&81316673, 2.930449895], [-4.547810201, 1.081316673, 2.930449895], [-2.47547365, 3.153653224, 2.930449895], [-3.462999873& +&, 3.153653224, 2.930449895], [-3.462999873, -0.003493655, 2.930449895], [-2.064535356, 2.47978119, 3.246769844], [-3.873& +&938167, 2.47978119, 3.246769844], [-2.064535356, 0.670378379, 3.246769844], [-3.873938167, 0.670378379, 3.246769844], [-& +&2.064535356, 3.469973173, 2.25657786], [-3.873938167, 3.469973173, 2.25657786], [-2.064535356, 3.469973173, 0.44717505],& +& [-3.873938167, 3.469973173, 0.44717505], [-1.074343373, 2.47978119, 2.25657786], [-4.86413015, 2.47978119, 2.25657786],& +& [-4.86413015, 0.670378379, 2.25657786], [-1.875497448, 3.582895646, 1.351876455], [-4.062976075, 3.582895646, 1.3518764& +&55], [-0.9614209, 2.668819098, 1.351876455], [-4.977052623, 2.668819098, 1.351876455], [-1.875497448, 1.575079784, 3.359& +&692317], [-4.062976075, 1.575079784, 3.359692317], [-4.977052623, 1.575079784, 2.445615768], [-2.969236762, 2.668819098,& +& 3.359692317], [-2.969236762, 0.481340471, 3.359692317], [-2.969236762, 3.582895646, 2.445615768], [-2.969236762, 3.5828& +&95646, 0.258137142] /), shape(sxyz_ethanol_xtb),order=(/2,1/)) +real(wp), parameter, dimension(480) :: sarea_ethanol_xtb = (/ 0.161385165, 0.161385165, 0.161385165, 0.161385165, 0.4128& +&66318, 0.412866318, 0.412866318, 0.412866318, 0.412866318, 0.412866318, 0.346175271, 0.346175271, 0.346175271, 0.3461752& +&71, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271,& +& 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.& +&419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.404508178, 0.404& +&508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508& +&178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.408703771, 0.408703771, 0.408703771, 0.408703771& +&, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0& +&.408703771, 0.408703771, 0.408703771, 0.241185721, 0.241185721, 0.241185721, 0.241185721, 0.617017436, 0.617017436, 0.61& +&7017436, 0.617017436, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.51734& +&9488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.62640949& +&3, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, & +&0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.604526425, 0.604526425, 0.604526425, 0.6& +&04526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.6045& +&26425, 0.604526425, 0.604526425, 0.604526425, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.6107966& +&23, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623,& +& 0.610796623, 0.610796623, 0.610796623, 0.241185721, 0.241185721, 0.241185721, 0.241185721, 0.241185721, 0.617017436, 0.& +&617017436, 0.617017436, 0.617017436, 0.617017436, 0.617017436, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517& +&349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349& +&488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493& +&, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0& +&.626409493, 0.626409493, 0.626409493, 0.626409493, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.60& +&4526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.60452& +&6425, 0.604526425, 0.604526425, 0.604526425, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.61079662& +&3, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, & +&0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.070423299, 0.070423299, 0.180161591, 0.180161591, 0.151059761, 0.1& +&51059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.1829& +&03957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.1765143& +&67, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189,& +& 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.& +&070423299, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151& +&059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903& +&957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367& +&, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0& +&.178345189, 0.070423299, 0.070423299, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.15& +&1059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.18290& +&3957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.17651436& +&7, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, & +&0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.070423299, 0.180161591, 0.180161591, 0.1& +&51059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.1829& +&03957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.1765143& +&67, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189,& +& 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.& +&070423299, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151& +&059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903& +&957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367& +&, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0& +&.178345189, 0.070423299, 0.070423299, 0.070423299, 0.180161591, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.15& +&1059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.18290& +&3957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.18290395& +&7, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, & +&0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.1& +&78345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189 /) +real(wp), parameter, dimension(480) :: su_ethanol_xtb = (/ -0.007995586, -0.003239099, -0.006136243, -0.010436397, -0.00& +&4842336, -0.004956071, -0.006930339, -0.006056294, -0.008588414, -0.010170147, -0.001205472, -0.001434364, -0.003008316,& +& -0.004414526, -0.010007392, -0.009710406, -0.005832724, -0.010427864, -0.003443634, -0.003565134, -1.1465e-05, -0.00444& +&786, -0.004609079, -1.8961e-05, -0.005943991, -0.007691415, -0.008308318, -0.008554561, -0.003094536, -0.008822952, -0.0& +&06454148, -0.009343692, -0.003276968, -0.003626588, -0.008850204, -0.009630584, -0.005264645, -0.008929945, -0.008623162& +&, -0.007365423, -0.000802518, -0.001448129, -0.004132641, -0.009642054, -0.008839043, -0.010268369, -0.005489348, -0.004& +&856585, -0.008581247, -0.007325573, -0.007126345, -0.009768995, -0.003173936, -0.00722715, -0.00857048, -0.009070869, -0& +&.004376744, -0.003638513, -0.009367548, -0.005842913, -0.008715076, -2.9402e-05, -0.003533955, -0.000136129, -0.00982723& +&7, -0.004341978, -0.00870373, -0.002342817, -0.008993144, 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-0.000143227, 0.000350481, -0.00126675, 0.0007072& +&05, 0.00054729, -0.000665709, -0.000309322, -0.000734994, -0.000400465, -9.8881e-05, -0.000143529, -2.4416e-05, -0.00011& +&4678, 0.000845449, 0.001155916, 0.001101884, 0.001105158, 0.000953842, 0.001028972, 0.001114261, 0.001179127, 0.00124176& +&1, 0.000999365, 0.00034392, 0.000344188, 4.67e-06, 0.00073017, 0.000973832, 2.872e-06, 6.569e-06, 0.000107404, 3.3861e-0& +&5, 0.000906972, 0.000715847, 0.00139172, 0.001269901, 0.000260574, 6.6253e-05, 0.001325294, 0.001065818, 0.001160137, 0.& +&001160224, 0.000612076, 0.000597664, 0.000728634, 0.000635735, 1.9219e-05, 2.8629e-05, 0.000848661, 0.001128076, -5.933e& +&-06, 0.00017309, 0.001245931, 0.001342947, 0.001058197, 0.001839537, 0.001696062, 0.001772873, 0.001632753, 0.00149383, & +&0.001732036, 0.00173983, 0.000268684, 0.000317881, 0.001709967, 0.001434254, -1.6781e-05, 7.016e-06, 0.00079436, 0.00150& +&257, 0.00015997, 0.000270801, 0.001365293, 0.001366617, 0.002130597, 0.001768023, 0.000482875, 4.1215e-05, 0.001924747, & +&0.001579196, 0.001764114, 0.001761486, 0.000744648, 0.000847078, 0.00066087, 0.000905683, 3.3669e-05, 0.00131428, 0.0016& +&05422, 0.00011508, 0.000357269, 0.001856781, 0.001946359, 0.002525682, 0.002020048, 0.0027338, 0.002725061, 9.178e-06, 3& +&.233e-05, 0.002598037, 0.000677194, 0.002664902, 0.000728009, 0.002199256, 0.002592583, 0.002212768, 0.002588673, 0.0026& +&73909, 0.002692543, 0.000539378, 0.002260013, 0.000639402, 0.002338633, 0.001820716, 0.00190168, 0.001493922, 0.00165021& +&1, 0.002688385, 0.002717608, 0.000592499, 0.002750292, 0.000652251, 0.002753996, 0.002678708, 0.000528583, 0.002621795, & +&0.000314568, 0.000414611, 0.002411917, 0.002458435, 4.3501e-05, 8.9262e-05, 0.001397367, 0.001485167, 0.001734732, 0.002& +&574347, 0.002606962, 0.002522129, 0.002603229, 0.002566245, 0.00230171, 0.002123964, 0.000617535, 0.000497337, 0.0024993& +&07, 0.002354316, 6.6273e-05, 1.3962e-05, 0.001827801, 0.001532706, 0.002357068, 0.002070135, 0.000818996, 0.000386836, 0& +&.002550293, 0.002532055, 0.002542374, 0.002561511, 0.000798168, 0.000589337, 0.002626281, 0.002549058, 0.001774949, 0.00& +&1182436, 0.001371043, 0.001136566, 0.000108171, 5.976e-06, 0.002428614, 0.0021527, 0.000574324, 0.002626209, 0.000633398& +&, 0.002526184, 0.001775847, 0.002698756, 0.002746543, 0.00277464, 0.00281337, 0.002678694, 0.002551292, 0.002250346, 0.0& +&02632522, 0.002565147, 0.000593959, 0.000437286, 0.000136278, 0.002040377, 0.001449702, 2.2722e-05, 0.002561883, 0.00279& +&4283, 0.001061135, 0.000349995, 0.002784343, 0.002637907, 0.002795711, 0.002829829, 0.001028019, 0.000636886, 0.00276000& +&1, 0.002691308, 0.002024318, 0.001313017, 0.001463913, 0.001063196, 0.000173266, 0.002689173, 0.002583669, 0.000795956, & +&0.002757721, 0.000792497, 0.002802908, 0.000929691, 0.01413021, 0.012802705, 0.013502352, 0.01257137, 0.009361045, 0.013& +&393956, 0.013389137, 0.012633582, 0.013132758, 0.013564612, 0.013288284, 0.015581438, 0.015302451, 0.013979304, 0.002873& +&758, 0.000102126, 0.0155603, 0.015273922, 0.013050341, 0.011914354, 0.014614956, 0.012611403, 0.006328396, 0.014709697, & +&0.013156885, 0.013026714, 0.011488919, 0.013680164, 0.012853667, 0.012492856, 0.014992705, 0.013236148, 0.012917679, 0.0& +&08528791, 0.007673524, 0.015190879, 0.014672864, 0.00620689, 0.015939135, 0.015422568, 2.0231e-05, 0.014747447, 0.013395& +&756, 0.012727024, 0.015364406, 0.014264174, 0.014935833, 0.012514657, 0.0056217 /) +real(wp), parameter, dimension(480) :: spot_ethanol_xtb = (/ -0.067085347, -0.008314156, 0.068387629, -0.083264073, 0.06& +&6368935, 0.039619066, -0.043254561, -0.052884277, -0.075345322, -0.086421043, 0.101720223, 0.091230357, 0.041374707, 0.0& +&29381928, -0.078354673, -0.086766102, -0.074080972, -0.086267399, 0.020263408, 0.013965335, -0.049777179, -0.027621565, & +&-0.033323244, -0.059402339, -0.049394962, -0.061965364, -0.071054128, -0.0786499, -0.014212261, -0.065975764, -0.0542012& +&08, -0.080280717, 0.013310687, -0.021702625, -0.086704705, -0.090520875, -0.027398361, -0.065753397, -0.073163166, -0.07& +&5533506, 0.107079175, 0.085926275, -0.011379772, -0.068744765, -0.084924751, -0.087772641, 0.052670597, 0.037090694, -0.& +&051641284, -0.044395596, -0.057352795, -0.07574443, -0.016065845, -0.054065221, -0.074257592, -0.08614246, -0.007923692,& +& -0.023734456, -0.068706977, -0.049628459, -0.074997893, 0.055123099, 0.027311601, -0.064112291, -0.090576489, -0.033118& +&716, -0.08507606, 0.002999948, -0.079167773, -0.073203057, 0.07868807, -0.055265192, -0.009793354, 0.009082219, 0.025384& +&149, -0.018088464, 0.022155892, -0.006891405, 0.013852564, -0.026587659, 0.029271734, 0.032569714, 0.023888104, 0.019268& +&345, -0.015096415, -0.038694163, -0.003407281, -0.019599958, 0.029955692, 0.014132865, 0.005765917, -0.049358797, 0.0118& +&61303, 0.002936897, -0.078884394, -0.097823607, 0.020660288, -0.020608791, 0.018003833, -0.027739249, 0.024902916, 0.023& 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0.025581579, 0.023855463, 0.024576062, 0.026073717, 0.024899481, 0.026313147, 0.026724034, 0.021360109, 0.02240933& +&4, 0.027062676, 0.02220666, 0.027060366, 0.021259283, 0.026578495, 0.024172845, 0.02504384, 0.026263718, 0.02228919, 0.0& +&24086586, 0.025620414, 0.023464024, 0.025409403, 0.026972818, 0.020274375, 0.026039625, 0.023170713, 0.026966786, 0.0193& +&18458, 0.027015171, 0.023453908, 0.009525022, 0.004214953, 0.012982113, -0.007422484, 0.007432769, 0.001169009, 0.006907& +&146, 0.000194552, 0.012595512, 0.007600873, 0.010925728, 0.005682864, 0.016248255, 0.015985538, 0.01482017, -0.010719562& +&, 0.013380218, -0.014966112, 0.01322224, -0.018711327, 0.009250365, 0.002595576, 0.010516885, -0.002962927, 0.009738269,& +& -0.006104064, 0.012149676, -0.00012443, 0.015105949, -0.021930531, 0.014195791, -0.000597179, 0.016180802, -0.026161801& +&, 0.010874775, -0.007378916, 0.015202419, 0.005444427, 0.003620643, 0.007373508, 0.026195622, 0.034072884, 0.029476646, & +&0.039840054, 0.032918952, 0.035906959, 0.032421458, 0.035056646, 0.027701987, 0.029156872, 0.023933013, 0.023771644, 0.0& +&2655359, 0.02702789, 0.036800912, 0.023575503, 0.029742935, 0.044211469, 0.029580246, 0.041408071, 0.031450634, 0.034719& +&676, 0.031363312, 0.038258334, 0.030591344, 0.035622088, 0.028823046, 0.033902514, 0.027961745, 0.046559883, 0.02564023,& +& 0.028261205, 0.025232739, 0.031069503, 0.039265592, 0.02839235, 0.033922157, 0.032210298, 0.031081895, -0.006033953, 0.& +&057453711, 0.081809978, 0.08379136, 0.070992463, 0.025061297, 0.086778431, 0.082595567, 0.078113272, 0.073097485, 0.0691& +&09973, 0.065431104, 0.045385181, 0.041413202, 0.025862778, 0.002998713, -0.014862408, 0.069413489, 0.05335834, 0.0372803& +&56, 0.019901163, 0.082604692, 0.065007719, 0.071644596, 0.049673534, 0.086696564, 0.082394523, 0.036044599, 0.088287348,& +& 0.079644538, 0.06887416, 0.055777123, 0.078697305, 0.07062715, 0.022985307, 0.013378776, 0.074299827, 0.052512876, 0.01& +&3913514, 0.058691993, 0.048289954, 0.05016649, 0.026074125, 0.082862122, 0.070531387, 0.041548363, 0.087516644, 0.062137& +&584, 0.079547269, 0.012231482 /) diff --git a/DB/xtb/ethoxybenzene.fh b/DB/xtb/ethoxybenzene.fh new file mode 100644 index 0000000..eaa15cc --- /dev/null +++ b/DB/xtb/ethoxybenzene.fh @@ -0,0 +1,662 @@ +!>COSMO file for ethoxybenzene from xtb +real(wp), parameter :: area_ethoxybenzene_xtb = 345.5419437012407, volume_ethoxybenzene_xtb = 0, energy_ethoxybenzene_xt& +&b = -26.2859666341 +integer, parameter, dimension(19) :: aid_ethoxybenzene_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 1& +&7, 18, 19 /) +real(wp), parameter, dimension(19,3) :: axyz_ethoxybenzene_xtb = reshape(btoa*(/ [1.89391301041726, -1.23055570400419, -& +&0.07580442427435], [-0.60082045244927, -0.59480491957587, 0.01645414184374], [3.73654772438734, 0.77902755181008, -0.120& +&05322028439], [-1.50787916104606, 1.88599465901243, 0.076197927219], [-2.29916425132863, -2.62562749760737, 0.0505457022& +&3635], [6.31807110977504, -0.43892064581225, -0.22531491625876], [-4.11070826187052, 2.30399128704614, 0.16901572923956]& +&, [-4.87970936899212, -2.17176445820643, 0.14292247124209], [-5.80792308793038, 0.2981657195674, 0.20314092330098], [3.4& +&0702461668569, 1.97798293825273, -1.78276051569604], [3.52742200802266, 1.94173099343026, 1.58726906957534], [-0.2314316& +&6542144, 3.487616678208, 0.05163147645828], [-1.55987284075893, -4.54048203658545, 0.00318427704953], [7.77035878124031,& +& 1.03247030373208, -0.26002538541053], [6.6371169913132, -1.63260846649428, 1.43297821008013], [6.51794508299663, -1.594& +&50431636012, -1.92862622679282], [-4.80276434230891, 4.23707203999571, 0.21513302259841], [-6.17954921840536, -3.7616467& +&4409676, 0.16830512263491], [-7.82857667432654, 0.64686261768795, 0.27580661523852] /), shape(axyz_ethoxybenzene_xtb),or& +&der=(/2,1/)) +character(len=2), parameter, dimension(19) :: aelement_ethoxybenzene_xtb = (/ 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c& +&', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(902) :: sid_ethoxybenzene_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& +&, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& +&, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3& +&, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4& +&, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4& +&, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5& +&, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6& +&, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6& +&, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7& +&, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7& +&, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8& +&, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9& +&, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9& +&, 9, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10,& +& 10, 10, 10, 10, 10, 10, 10, 10, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11,& +& 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12,& +& 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 13, 13, 13, 13, 13, 13, 13, 13, 13,& +& 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13,& +& 13, 13, 13, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14,& +& 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15,& +& 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 16, 16, 16,& +& 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16,& +& 16, 16, 16, 16, 16, 16, 16, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17,& +& 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18,& +& 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18,& +& 18, 18, 18, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19,& +& 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19 /) +real(wp), parameter, dimension(902,3) :: sxyz_ethoxybenzene_xtb = reshape(btoa*(/ [1.89391301, -4.691737348, -0.07580442& +&4], [1.89391301, -1.230555704, 3.38537722], [1.89391301, -1.230555704, -3.536986068], [3.892227164, -3.228869858, 1.9225& +&0973], [3.892227164, -3.228869858, -2.074118578], [2.53463185, -0.589836865, 3.26466517], [1.253194171, -0.589836865, 3.& +&26466517], [2.53463185, -1.871274543, 3.26466517], [1.253194171, -1.871274543, 3.26466517], [2.53463185, -0.589836865, -& +&3.416274019], [1.253194171, -0.589836865, -3.416274019], [2.53463185, -1.871274543, -3.416274019], [1.253194171, -1.8712& +&74543, -3.416274019], [2.53463185, -4.571025299, 0.564914415], [1.253194171, -4.571025299, 0.564914415], [2.53463185, -4& +&.571025299, -0.716523263], [1.253194171, -4.571025299, -0.716523263], [4.28358567, -3.620228363, 0.67166299], [4.2835856& +&7, -3.620228363, -0.823271839], [2.641380425, -3.620228363, 2.313868235], [1.146445596, -3.620228363, 2.313868235], [2.6& +&41380425, -3.620228363, -2.465477084], [1.146445596, -3.620228363, -2.465477084], [3.263466151, -2.600108845, 2.79271902& +&2], [3.263466151, -2.600108845, -2.944327871], [0.52435987, -2.600108845, -2.944327871], [3.263466151, -4.09907915, 1.29& +&3748717], [3.263466151, -4.09907915, -1.445357565], [3.549635112, -4.270023206, -0.075804424], [3.549635112, -1.23055570& +&4, 2.963663078], [3.549635112, -1.230555704, -3.115271926], [1.89391301, -2.886277806, 2.963663078], [1.89391301, 0.4251& +&66398, -3.115271926], [1.89391301, -2.886277806, -3.115271926], [1.89391301, -4.270023206, 1.579917677], [1.89391301, -4& +&.270023206, -1.731526526], [-0.600820452, -0.59480492, 4.247701191], [-0.600820452, -0.59480492, -4.214792908], [1.84209& +&1171, -3.037716543, 2.459365765], [1.842091171, -3.037716543, -2.426457481], [0.182449533, 0.188465066, 4.100132368], [-& +&1.384090438, 0.188465066, 4.100132368], [0.182449533, -1.378074905, 4.100132368], [-1.384090438, -1.378074905, 4.1001323& +&68], [0.182449533, 0.188465066, -4.067224084], [-1.384090438, 0.188465066, -4.067224084], [0.182449533, -1.378074905, -4& +&.067224084], [-1.384090438, -1.378074905, -4.067224084], [2.320521571, -1.508573574, 2.937796166], [0.312948201, 2.32653& +&7104, 2.937796166], [0.312948201, -3.516146943, 2.937796166], [0.312948201, 2.326537104, -2.904887882], [0.312948201, -3& +&.516146943, -2.904887882], [1.073439463, 1.079454996, 3.52318468], [-2.275080368, 1.079454996, 3.52318468], [1.073439463& +&, -2.269064835, 3.52318468], [-2.275080368, -2.269064835, 3.52318468], [1.073439463, 1.079454996, -3.490276396], [-2.275& +&080368, 1.079454996, -3.490276396], [1.073439463, -2.269064835, -3.490276396], [-2.275080368, -2.269064835, -3.490276396& +&], [1.073439463, -4.101535457, 1.690714057], [1.073439463, -4.101535457, -1.657805774], [1.423277089, -4.310512219, 0.01& +&6454142], [1.423277089, -0.59480492, 3.732161441], [-2.624917994, -0.59480492, 3.732161441], [1.423277089, -0.59480492, & +&-3.699253158], [-2.624917994, -0.59480492, -3.699253158], [-0.600820452, 1.429292622, 3.732161441], [-0.600820452, -2.61& +&8902461, 3.732161441], [-0.600820452, 1.429292622, -3.699253158], [-0.600820452, -2.618902461, -3.699253158], [3.7365477& +&24, 5.010274601, -0.12005322], [3.736547724, 0.779027552, 4.111193829], [3.736547724, 0.779027552, -4.35130027], [6.1794& +&59347, 3.221939175, 2.322858403], [1.293636101, 3.221939175, 2.322858403], [6.179459347, 3.221939175, -2.562964843], [1.& +&293636101, 3.221939175, -2.562964843], [4.51981771, 1.562297538, 3.963625006], [2.953277739, 1.562297538, 3.963625006], & +&[4.51981771, -0.004242434, 3.963625006], [2.953277739, -0.004242434, 3.963625006], [4.51981771, 1.562297538, -4.20373144& +&6], [2.953277739, 1.562297538, -4.203731446], [4.51981771, -0.004242434, -4.203731446], [2.953277739, -0.004242434, -4.2& +&03731446], [4.51981771, 4.862705778, 0.663216766], [2.953277739, 4.862705778, 0.663216766], [4.51981771, -3.304650674, 0& +&.663216766], [4.51981771, 4.862705778, -0.903323206], [2.953277739, 4.862705778, -0.903323206], [4.51981771, -3.30465067& +&4, -0.903323206], [6.657889748, 3.700369576, 0.793715434], [6.657889748, 3.700369576, -1.033821874], [6.657889748, 1.692& +&796206, 2.801288804], [6.657889748, 1.692796206, -3.041395244], [0.815205701, 1.692796206, -3.041395244], [4.650316378, & +&3.700369576, 2.801288804], [2.82277907, 3.700369576, 2.801288804], [4.650316378, -2.142314472, 2.801288804], [2.82277907& +&, -2.142314472, 2.801288804], [4.650316378, 3.700369576, -3.041395244], [2.82277907, 3.700369576, -3.041395244], [4.6503& +&16378, -2.142314472, -3.041395244], [2.82277907, -2.142314472, -3.041395244], [5.41080764, 2.453287467, 3.386677318], [2& +&.062287809, 2.453287467, 3.386677318], [5.41080764, -0.895232364, 3.386677318], [2.062287809, -0.895232364, 3.386677318]& +&, [5.41080764, 2.453287467, -3.626783758], [2.062287809, 2.453287467, -3.626783758], [2.062287809, -0.895232364, -3.6267& +&83758], [5.41080764, 4.28575809, 1.554206695], [2.062287809, 4.28575809, 1.554206695], [5.41080764, 4.28575809, -1.79431& +&3136], [2.062287809, 4.28575809, -1.794313136], [7.243278262, 2.453287467, 1.554206695], [5.760645266, 4.494734851, -0.1& +&2005322], [1.712450183, 4.494734851, -0.12005322], [5.760645266, 0.779027552, 3.595654079], [1.712450183, 0.779027552, 3& +&.595654079], [5.760645266, 0.779027552, -3.83576052], [1.712450183, 0.779027552, -3.83576052], [3.736547724, 2.803125094& +&, 3.595654079], [3.736547724, -1.24506999, 3.595654079], [3.736547724, 2.803125094, -3.83576052], [3.736547724, -1.24506& +&999, -3.83576052], [3.736547724, 4.494734851, 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dimension(902) :: sarea_ethoxybenzene_xtb = (/ 0.161385165, 0.161385165, 0.161385165, 0.412866318, & +&0.412866318, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.3& +&46175271, 0.346175271, 0.346175271, 0.346175271, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.4191& +&50847, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.408703771, 0.408703771, 0.408703771, 0.4087037& +&71, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.241185721, 0.241185721, 0.617017436, 0.617017436, 0.517349488,& +& 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.626409493, 0.626409493, 0.& +&626409493, 0.626409493, 0.626409493, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604& +&526425, 0.604526425, 0.604526425, 0.604526425, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796& +&623, 0.610796623, 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2.573e-06, 0.002063001, 0.001523751, 0.002054404, 0.001602929, 0.001748976, 0.001809823, 0.00206& +&0177, 0.001664446, 0.00196533, 4.7553e-05, 7.8016e-05, 0.000445958, 0.000649493, 0.002179682, 0.002203412, 0.002986748, & +&0.003500122, 0.003355276, 0.003404204, 8.559e-06, 4.7564e-05, 0.003668775, 0.002270341, 0.003503146, 0.002231893, 0.0033& +&05696, 0.001869937, 0.003262516, 0.001907184, 0.003404001, 0.003405438, 0.002583556, 0.000153497, 0.002761258, 0.0002509& +&89, 0.002582794, 0.000187515, 0.002817482, 0.000320467, 0.001934227, 0.002104916, 0.003382088, 0.003317379, 0.003431303,& +& 7.9346e-05, 0.003439966, 0.00011605, 0.003409374, 0.003339885, 4.1362e-05, 0.000160489, 0.000287274, 0.002451833, 0.002& +&59117, 0.000180155, 0.000331394, 0.002700746, 0.002793184, 0.001924995, 0.002948086, 2.59e-07, 0.002969119, 0.00283377, & +&0.002753328, 0.002367201, 0.003137821, 0.003026202, 0.00291995, 0.002726512, 0.000769332, 0.000415434, 0.000595493, 0.00& +&2654709, 0.000974297, 0.000193324, 0.001575102, 0.003044859, 0.002020062, 0.003104383, 0.002925634, 0.001331305, 0.00039& +&8434, 0.003193899, 0.003143909, 0.003105554, 0.002931336, 5.21e-07, 1.51e-07, 0.002610879, 0.000607204, 0.002035377, 0.0& +&00798214, 0.000629347, 0.003042923, 0.002356617, 0.001538463, 0.000846563, 0.003106018, 0.003046594, 0.001760387, 0.0029& +&71497, 1e-09, 0.00294772, 0.0029055, 0.002790068, 0.002600745, 0.003141539, 0.003019653, 0.000542452, 0.000359967, 0.002& +&818317, 0.002674948, 0.000268168, 3.7482e-05, 0.002402934, 0.001277787, 0.001398153, 0.000229085, 0.002997962, 0.0023585& +&39, 0.003081558, 0.002955378, 0.001350712, 0.000751494, 0.00312919, 0.003045661, 0.003125022, 0.002970569, 0.00235334, 0& +&.001012902, 0.001654333, 0.000878294, 0.000273064, 0.003083263, 0.002719101, 0.001174222, 0.001042886, 0.003087437, 0.00& +&3103963, 8.273e-05, 0.001936837, 0.00016636, 0.001791513, 9.9411e-05, 0.001726783, 6.109e-06, 0.0, 0.001905722, 0.001907& +&844, 0.001897578, 0.001916619, 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0.000690952, 0.001448843, 0.000497657, 2.57e-06, 0.000139345, 0.000105731, 0.0018912& +&6, 0.001896986, 0.001900859, 0.001901432, 0.001870847, 0.001104077, 0.001848302, 0.001023002, 0.001768288, 0.001541928, & +&0.001633902, 0.001336421, 0.000143365, 4.5849e-05, 0.00067271, 0.000134356, 0.000397547, 3.0592e-05, 0.000966976, 0.0008& +&21355, 0.001893228, 0.001809497, 0.001897459, 0.001745971, 0.001351405, 4.1197e-05, 0.001906107, 0.001843719, 0.00075074& +&, 0.000449962, 0.001898137, 0.001897203 /) +real(wp), parameter, dimension(902) :: spot_ethoxybenzene_xtb = (/ -0.064929539, -0.049180952, -0.048961193, -0.05331247& +&7, -0.052549269, -0.039170877, -0.044695656, -0.052072098, -0.054846745, -0.038353623, -0.044899833, -0.051498294, -0.05& +&5144281, -0.065107028, -0.062628789, -0.065100347, -0.062822176, -0.053905024, -0.053870303, -0.061707926, -0.062484988,& +& -0.061434629, -0.062795876, -0.053499226, -0.052577784, -0.05858847, -0.061892046, -0.061695024, -0.06173346, -0.039163& 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0.006270817, 0.003387705, 0.005543293, 0.002832176, 0.001607304, -0.001201749, 0.001135939, -0.00141& +&7908, -0.002835197, -0.004676744, -0.004050687, -0.005739924, -0.006561123, -0.012205164, -0.007481032, -0.013041572, -0& +&.019829226, -0.00735008, -0.02609286, -0.010459764, -0.021161973, -0.008405926, -0.027855426, -0.011446838, -0.000983327& +&, -0.001616287, 0.002570839, -0.001289653, 0.001504542, -0.002010204, 0.001478813, 0.004982396, 0.000208919, -0.02409640& +&1, -0.008226545, -0.025494044, -0.009339296, 0.001274135, 7.0409e-05, -0.012439659, -0.01773403, -0.013497853, -0.018986& +&751, 0.034710336, 0.015886955, 0.03126956, 0.019832702, -0.017646698, 0.020934852, 0.016566335, 0.015446164, 0.009637197& +&, 0.03855076, 0.035830466, 0.033762532, 0.031020756, 0.036742144, 0.023756923, 0.028860767, 0.011268542, -0.001131568, 0& +&.027799166, 0.023980053, 0.026174135, 0.017775424, 0.015271138, -0.000748294, 0.037352953, 0.032673439, 0.026135647, 0.0& +&34718936, 0.014670245, 0.038095013, 0.030613025, 0.022698517, 0.009288714, 0.002212233, 0.022714761, 0.005267379, 0.0290& +&02452, 0.034982694, 0.015281697, 0.030694497, 0.019978736, 0.020353575, 0.016104665, 0.014719909, 0.008982737, 0.0337614& +&32, 0.031337606, 0.038749876, 0.036421833, 0.036178804, 0.024535508, 0.028051304, 0.011038696, 0.023076967, -0.00185208,& +& 0.027479801, 0.023902386, -0.011503712, 0.025602007, 0.017543632, 0.014440382, -0.001537296, 0.032378622, 0.026446292, & +&0.0338587, 0.015004076, 0.037878396, 0.031391178, 0.021927906, 0.008776105, 0.001814731, 0.02235777, 0.004500988, 0.0289& +&73705, 0.015850423, 0.021290787, 0.022131345, 0.008639175, 0.009798268, 0.017653424, 0.013559165, 0.01778632, 0.01363697& +&9, 0.033291843, 0.033829568, 0.024414669, 0.024733121, 0.022370421, 0.023975598, 0.015508435, 0.009596341, 0.016133252, & +&0.009979865, 0.01586493, 0.016987117, 0.019543922, 0.009795128, 0.019935457, 0.009910189, 0.027460608, 0.028342706, 0.02& +&1350862, 0.009953197, 0.029209553, 0.013326066, 0.01506308, 0.009584724, 0.010322656, 0.014517078, 0.014812576, -0.05665& +&6538, -0.009335976, -0.021088478, -0.010826983, -0.02145226, -0.010876923, -0.023130875, -0.023464103, -0.011090613, -0.& +&008464009, -0.01113873, -0.008496072, -0.043621622, -0.044038363, -0.020899655, -0.008383682, -0.021045914, -0.008429783& +&, -0.031888717, -0.032721719, -0.014844687, -0.011525021, -0.015053253, -0.01161416, -0.021744766, -0.022183054, -0.0148& +&20726, -0.014728917, -0.008657197, -0.014878723, -0.008714881, -0.030660206, -0.03114541, -0.015006108, -0.007569466, -0& +&.029905518, -0.047926407, -0.049183593, -0.016095088, -0.01625543, -0.01067903, -0.010776565, 0.034062316, 0.039482862, & +&0.036075249, 0.0360285, 0.033618098, 0.033666047, 0.038565885, 0.04043601, 0.0385031, 0.040302866, 0.034740988, 0.033261& +&676, 0.034737106, 0.033252569, 0.036562967, 0.036543415, 0.03460178, 0.032916231, 0.034596363, 0.032900025, 0.036852702,& +& 0.038256821, 0.036702916, 0.037827786, 0.035114084, 0.035074507, 0.037387803, 0.037311556, 0.035429826, 0.032136386, 0.& +&035416664, 0.032091839, 0.037504805, 0.03576697, 0.031581705, 0.033415582, 0.033458228, 0.033959985, 0.03395164, 0.03556& +&1169, 0.035378867, 0.03872144, 0.038503538, 0.004035218, 0.014071882, 0.025722864, 0.017332722, -0.007441502, 0.0179377,& +& 0.012413233, 0.015409429, 0.009403246, 0.008923177, 0.00042278, 0.007634514, -0.002307143, 0.022912228, 0.017476724, -0& +&.019409384, 0.016934551, 0.023385152, 0.020529597, -0.008306794, 0.012395092, 0.004240953, 0.021908641, 0.010003317, 0.0& +&16602734, 0.002251588, 0.013538496, -0.003831798, 0.011947085, 0.026655637, 0.020574918, -0.023481202, 0.013578597, -0.0& +&11965533, 0.020214944, 0.019885484, 0.003487887, 0.023504313, 0.017999051, 0.01063839, 0.006955958, 0.003911645, 0.01497& +&9932, 0.026073196, 0.017619069, -0.005505313, 0.018605085, 0.013489879, 0.016141477, 0.010607664, 0.007248808, -0.002802& +&311, 0.009007153, 0.000721697, 0.022944684, 0.016701962, 0.017511406, -0.017749312, 0.023724847, -0.00054049, 0.02084936& +&7, -0.005628434, 0.0129454, 0.005306598, 0.022367425, 0.011243123, 0.01711941, 0.003859418, 0.013756578, -0.002811826, 0& +&.020710037, -0.020209027, 0.013455132, -0.011723417, 0.02012205, 0.020366618, 0.00529066, 0.023712868, 0.018665396, 0.01& +&1538796, 0.007491434, 0.003956229, 0.009759759, 0.005392186, 0.007246676, 0.005258471, 0.007009547, 0.001460629, 0.00083& +&6149, 0.009484335, 0.009610582, 0.009452266, 0.009566718, 0.005467714, 0.005341212, 0.007262463, 0.008443158, 0.00725497& +&5, 0.008362972, 0.004237529, 0.003808897, 0.006793892, 0.007373972, 0.00659392, 0.007138373, 0.002731352, 0.004923009, 0& +&.002342245, 0.004512652, 0.008306016, 0.008853815, 0.008241489, 0.008734488, 0.00660238, 0.00639724, 0.008939634, 0.0093& +&26842, 0.007416757, 0.00304017, 0.002636589, 0.00469773, 0.004313615, 0.00877081, 0.008654738, 0.003638466, 0.001743673,& +& 0.003259057, 0.003056422, -0.002964677, -0.003479206, 0.00024526, 0.002748809, 0.000194847, 0.002695656, 0.002560146, 0& +&.004168171, 0.00243838, 0.004086145, 0.004527785, 0.004459115, -0.000691413, 0.002142806, -0.001145584, 0.001837231, -0.& +&002380922, 0.001292134, -0.002656619, 0.001045138, 0.000781555, 0.000434547, -0.002627675, 0.00335793, -0.002743849, 0.0& +&03235881, 0.00411711, 0.003967061, -0.002765876, 0.004084591, 0.004766257, -0.001392578, -0.001876142, 0.002610884, 0.00& +&23593, -0.002220001, -0.002624863, 0.000945654, 0.000794329, 0.005959475, 0.004148613, 0.001819106, 0.003740099, 0.00136& +&3298, -0.001807153, 0.00259848, 0.002429317, 0.006056789, 0.005529713, 0.005956278, 0.00542673, 0.005431317, 0.003097359& +&, 0.005296466, 0.002951065, 0.004038812, 0.003221965, 0.003568537, 0.002730867, 0.001021879, 0.000338712, 0.001701167, -& +&0.000349298, 0.000975549, -0.001160103, 0.003675616, 0.003365456, 0.005574014, 0.004315095, 0.005340834, 0.004068018, 0.& +&004568454, 0.001127961, 0.006062689, 0.004644492, 0.001412978, 0.000658567, 0.005141797, 0.004858124 /) diff --git a/DB/xtb/ethylacetate.fh b/DB/xtb/ethylacetate.fh new file mode 100644 index 0000000..88dae6f --- /dev/null +++ b/DB/xtb/ethylacetate.fh @@ -0,0 +1,504 @@ +!>COSMO file for ethylacetate from xtb +real(wp), parameter :: area_ethylacetate_xtb = 248.2446546107203, volume_ethylacetate_xtb = 0, energy_ethylacetate_xtb =& +& -20.7978952578 +integer, parameter, dimension(14) :: aid_ethylacetate_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14 /) +real(wp), parameter, dimension(14,3) :: axyz_ethylacetate_xtb = reshape(btoa*(/ [0.15114253741795, -0.44599365683738, 0.& +&0], [2.88933576875112, 2.81595851925431, 0.0], [-1.95737923879773, 1.33711622731486, 0.0], [-4.36048912386446, -0.200913& +&94972976, 0.0], [2.48562635548012, 0.5505410808052, 0.0], [4.47582850319156, -1.46697143472409, 0.0], [-1.80106890265373& +&, 2.53432622392078, 1.68038984648698], [-1.80106890265373, 2.53432622392078, -1.68038984648698], [-5.98486655287063, 1.0& +&7893190717626, 0.0], [-4.47551299327549, -1.3976976042985, -1.68231533906858], [-4.47551299327549, -1.3976976042985, 1.6& +&8231533906858], [4.25306655740077, -2.66985818375891, -1.66746229683248], [4.25306655740077, -2.66985818375891, 1.667462& +&29683248], [6.34612955058393, -0.60522675408176, 0.0] /), shape(axyz_ethylacetate_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(14) :: aelement_ethylacetate_xtb = (/ 'o', 'o', 'c', 'c', 'c', 'c', 'h', 'h', 'h'& +&, 'h', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(691) :: sid_ethylacetate_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& +& 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,& +& 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,& +& 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3,& +& 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4,& +& 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4,& +& 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5,& +& 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6,& +& 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6,& +& 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7,& +& 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8,& +& 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9,& +& 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 10, 10, 10, 10, 10, 10, 10& +&, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10& +&, 10, 10, 10, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11& +&, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12& +&, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 13, 13, 13, 13, 13, 13, 13& +&, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13& +&, 13, 13, 13, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14& +&, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14 /) +real(wp), parameter, dimension(691,3) :: sxyz_ethylacetate_xtb = reshape(btoa*(/ [0.151142537, -3.907175301, 0.0], [0.15& +&1142537, -0.445993657, 3.461181644], [0.151142537, -0.445993657, -3.461181644], [-1.847171617, -2.444307811, 1.998314154& +&], [-1.847171617, -2.444307811, -1.998314154], [0.791861377, 0.194725182, 3.340469595], [-0.489576302, 0.194725182, 3.34& +&0469595], [0.791861377, -1.086712496, 3.340469595], [-0.489576302, -1.086712496, 3.340469595], [0.791861377, 0.194725182& +&, -3.340469595], [-0.489576302, 0.194725182, -3.340469595], [0.791861377, -1.086712496, -3.340469595], [-0.489576302, -1& +&.086712496, -3.340469595], [0.791861377, -3.786463251, 0.640718839], [-0.489576302, -3.786463251, 0.640718839], [0.79186& +&1377, -3.786463251, -0.640718839], [-0.489576302, -3.786463251, -0.640718839], [-2.238530122, -2.835666316, 0.747467414]& +&, [-2.238530122, -2.835666316, -0.747467414], [0.898609952, -2.835666316, 2.389672659], [-0.596324877, -2.835666316, 2.3& +&89672659], [0.898609952, -2.835666316, -2.389672659], [-0.596324877, -2.835666316, -2.389672659], [1.520695678, -1.81554& +&6798, 2.868523446], [-1.218410603, -1.815546798, 2.868523446], [1.520695678, -1.815546798, -2.868523446], [-1.218410603,& +& -1.815546798, -2.868523446], [1.520695678, -3.314517103, 1.369553141], [-1.218410603, -3.314517103, 1.369553141], [1.52& +&0695678, -3.314517103, -1.369553141], [-1.218410603, -3.314517103, -1.369553141], [-1.504579564, -3.485461159, 0.0], [-1& +&.504579564, -0.445993657, 3.039467502], [-1.504579564, -0.445993657, -3.039467502], [0.151142537, -2.101715758, 3.039467& +&502], [0.151142537, -2.101715758, -3.039467502], [0.151142537, -3.485461159, 1.655722102], [0.151142537, -3.485461159, -& +&1.655722102], [6.350517413, 2.815958519, 0.0], [2.889335769, 6.277140163, 0.0], [2.889335769, 2.815958519, 3.461181644],& +& [2.889335769, 2.815958519, -3.461181644], [4.887649923, 4.814272673, 1.998314154], [0.891021615, 4.814272673, 1.9983141& +&54], [4.887649923, 4.814272673, -1.998314154], [0.891021615, 4.814272673, -1.998314154], [3.530054608, 3.456677358, 3.34& +&0469595], [2.24861693, 3.456677358, 3.340469595], [3.530054608, 2.17523968, 3.340469595], [2.24861693, 2.17523968, 3.340& +&469595], [3.530054608, 3.456677358, -3.340469595], [2.24861693, 3.456677358, -3.340469595], [3.530054608, 2.17523968, -3& +&.340469595], [2.24861693, 2.17523968, -3.340469595], [3.530054608, 6.156428114, 0.640718839], [2.24861693, 6.156428114, & +&0.640718839], [3.530054608, 6.156428114, -0.640718839], [2.24861693, 6.156428114, -0.640718839], [6.229805363, 3.4566773& +&58, 0.640718839], [6.229805363, 2.17523968, 0.640718839], [6.229805363, 3.456677358, -0.640718839], [6.229805363, 2.1752& +&3968, -0.640718839], [5.279008428, 5.205631179, 0.747467414], [0.499663109, 5.205631179, 0.747467414], [5.279008428, 5.2& +&05631179, -0.747467414], [0.499663109, 5.205631179, -0.747467414], [5.279008428, 3.563425934, 2.389672659], [0.499663109& +&, 3.563425934, 2.389672659], 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-0.605226754, -1.093739313], [6.346129551, 1.402589108, & +&1.093739313], [6.346129551, 1.402589108, -1.093739313] /), shape(sxyz_ethylacetate_xtb),order=(/2,1/)) +real(wp), parameter, dimension(691) :: sarea_ethylacetate_xtb = (/ 0.161385165, 0.161385165, 0.161385165, 0.412866318, 0& +&.412866318, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.34& +&6175271, 0.346175271, 0.346175271, 0.346175271, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.41915& +&0847, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.40870377& +&1, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.161385165, 0.161385165, 0.161385165, & +&0.161385165, 0.412866318, 0.412866318, 0.412866318, 0.412866318, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.3& +&46175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 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0.151059761, 0.151& +&059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903& +&957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367& +&, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0& +&.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.070423299, 0.180161591, 0.18& +&0161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.15105& +&9761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.18290395& +&7, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, & +&0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.0& +&70423299, 0.070423299, 0.180161591, 0.180161591, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.1510& +&59761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.1829039& +&57, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367,& +& 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.& +&178345189, 0.178345189, 0.178345189, 0.178345189 /) +real(wp), parameter, dimension(691) :: su_ethylacetate_xtb = (/ -0.004888697, -0.006095523, -0.006095523, -0.004294419, & +&-0.004294419, -0.002923476, -0.003188485, -0.006060418, -0.005460447, -0.002923476, -0.003188485, -0.006060418, -0.00546& +&0447, -0.005074432, -0.004966996, -0.005074432, -0.004966996, -4.159e-05, -4.159e-05, -0.004938559, -0.004908725, -0.004& +&938559, -0.004908725, -0.003510225, -0.005609371, 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0.026942761, -0.024971428, 0.027306379, -0.021105058, 0.030129571, -0.004073814, 0.01130588, -0.008448904, 0.01& +&8175997, -0.004616804, 0.022323849, -0.017163934, 0.016170181, -0.047636877, 0.031635142, -0.029359593, 0.020708881, -0.& +&008711528, 0.022558266, -0.042862052, 0.006306075, 0.010193046, 0.002239903, 0.044753003, 0.043975117, 0.043751652, 0.04& +&3751652, 0.044144366, 0.044144366, 0.044840784, 0.043546545, 0.044840784, 0.043546545, 0.044487446, 0.045012812, 0.04448& +&7446, 0.045012812, 0.043670178, 0.043670178, 0.044374758, 0.04535744, 0.044374758, 0.04535744, 0.043604377, 0.043604377,& +& 0.043909433, 0.043909433, 0.0434647, 0.0434647, 0.044129054, 0.045421979, 0.044129054, 0.045421979, 0.043417483, 0.0440& +&37339, 0.045332923, 0.044870956, 0.044870956, 0.044784159, 0.044784159, 0.043706847, 0.043706847, 0.04395568, 0.04395568& +&, 0.030808136, 0.031983371, 0.021445816, 0.036817325, 0.029873641, 0.034295059, 0.029523919, 0.033736655, 0.027411569, 0& +&.033334891, 0.028268006, 0.033183292, 0.041351246, 0.038647176, 0.015415157, 0.037850094, 0.01808293, 0.039541562, 0.018& +&260712, 0.038156984, 0.028773327, 0.033702767, 0.0268223, 0.037193594, 0.026054749, 0.035446882, 0.025027038, 0.03523735& +&1, 0.010451878, 0.03917507, 0.021032906, 0.036210074, 0.000346094, 0.040002295, 0.024464062, 0.036701771, 0.04075153, 0.& +&03315068, 0.031658898, 0.031298415, 0.030808136, 0.031983371, 0.021445816, 0.036817325, 0.029873641, 0.034295059, 0.0295& +&23919, 0.033736655, 0.028268006, 0.033183292, 0.027411569, 0.033334891, 0.041351246, 0.015415157, 0.037850094, 0.0386471& +&76, 0.01808293, 0.039541562, 0.018260712, 0.038156984, 0.028773327, 0.033702767, 0.0268223, 0.037193594, 0.026054749, 0.& +&035446882, 0.025027038, 0.035237351, 0.010451878, 0.03917507, 0.021032906, 0.036210074, 0.000346094, 0.040002295, 0.0244& +&64062, 0.036701771, 0.04075153, 0.03315068, 0.031658898, 0.031298415, 0.05122238, 0.039210249, 0.048614705, 0.040950657,& +& 0.037701086, 0.035358154, 0.04247282, 0.040306172, 0.053410491, 0.050872576, 0.051060087, 0.048806335, 0.024412377, 0.0& +&40686484, 0.051093641, 0.040362156, 0.040685273, 0.028599144, 0.045702079, 0.035159694, 0.047706426, 0.04529341, 0.03551& +&5994, 0.029944119, 0.045770057, 0.040998096, 0.050260077, 0.045396235, 0.048829253, 0.034086397, 0.052684485, 0.04584093& +&9, 0.032259775, 0.041894825, 0.035364175, 0.045377934, 0.026564116, 0.031430007, 0.044541385, 0.048496832, 0.05122238, 0& +&.039210249, 0.048614705, 0.040950657, 0.037701086, 0.035358154, 0.04247282, 0.040306172, 0.051060087, 0.048806335, 0.053& +&410491, 0.050872576, 0.024412377, 0.051093641, 0.040362156, 0.040686484, 0.040685273, 0.028599144, 0.045702079, 0.035159& +&694, 0.047706426, 0.04529341, 0.035515994, 0.029944119, 0.045770057, 0.040998096, 0.050260077, 0.045396235, 0.048829253,& +& 0.034086397, 0.052684485, 0.045840939, 0.032259775, 0.041894825, 0.035364175, 0.045377934, 0.026564116, 0.031430007, 0.& +&044541385, 0.048496832, 0.025870832, -0.042793589, 0.006283076, 0.037934428, 0.006283076, 0.037934428, 0.016475457, 0.01& +&6475457, -0.027279849, -0.027279849, 0.021740617, 0.029406086, 0.021740617, 0.029406086, 0.003958055, 0.038813992, 0.003& +&958055, 0.038813992, 0.019241215, 0.030016991, 0.019241215, 0.030016991, -0.006866406, -0.006866406, 0.010509585, 0.0105& +&09585, -0.009365227, -0.009365227, 0.015391174, 0.033371631, 0.015391174, 0.033371631, -0.009540078, 0.013569406, 0.0346& +&31148, 0.024330726, 0.024330726, 0.025488514, 0.025488514, -0.029630411, -0.029630411 /) diff --git a/DB/xtb/ethylbenzene.fh b/DB/xtb/ethylbenzene.fh new file mode 100644 index 0000000..601fc91 --- /dev/null +++ b/DB/xtb/ethylbenzene.fh @@ -0,0 +1,617 @@ +!>COSMO file for ethylbenzene from xtb +real(wp), parameter :: area_ethylbenzene_xtb = 323.2080924650414, volume_ethylbenzene_xtb = 0, energy_ethylbenzene_xtb =& +& -22.2194975632 +integer, parameter, dimension(18) :: aid_ethylbenzene_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 /) +real(wp), parameter, dimension(18,3) :: axyz_ethylbenzene_xtb = reshape(btoa*(/ [3.11279291296641, -1.21938569512918, 0.& +&0], [0.30261587253723, -0.75296782949201, 0.0], [-1.02052603433219, -0.47272080102366, 2.27033998405125], [-1.0205260343& +&3219, -0.47272080102366, -2.27033998405125], [4.60548122258021, 1.26971587995549, 0.0], [-3.5910377248996, 0.09526403602& +&017, 2.27494858764979], [-3.5910377248996, 0.09526403602017, -2.27494858764979], [-4.88681324722305, 0.38069426968175, 0& +&.0], [3.63345501358327, -2.33238365147439, 1.66840485852296], [3.63345501358327, -2.33238365147439, -1.66840485852296], & +&[-0.02149918080917, -0.69212550958265, 4.05452365645762], [-0.02149918080917, -0.69212550958265, -4.05452365645762], [4.& +&14546699032543, 2.39748291682657, -1.67402862443576], [6.64334055527065, 0.91006428543048, 0.0], [4.14546699032543, 2.39& +&748291682657, 1.67402862443576], [-4.58737763461977, 0.30269942002169, 4.05911355107136], [-4.58737763461977, 0.30269942& +&002169, -4.05911355107136], [-6.89360399482416, 0.81534163693168, 0.0] /), shape(axyz_ethylbenzene_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(18) :: aelement_ethylbenzene_xtb = (/ 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'h'& +&, 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(848) :: sid_ethylbenzene_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& +& 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2,& +& 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3,& +& 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3,& +& 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4,& +& 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5,& +& 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5,& +& 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6,& +& 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7,& +& 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7,& +& 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8,& +& 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9,& +& 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 10, 10, 10, 10, 10, 10, 10, 1& +&0, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 1& +&0, 10, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 1& +&1, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 1& +&2, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 1& +&3, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 1& +&4, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 1& +&4, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 1& +&5, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 16, 16, 16, 16, 16, 16, 16, 16, 16, 1& +&6, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 1& +&6, 16, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 1& +&7, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 1& +&8, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18 /) +real(wp), parameter, dimension(848,3) :: sxyz_ethylbenzene_xtb = reshape(btoa*(/ [7.344039962, -1.219385695, 0.0], [3.11& +&2792913, -5.450632745, 0.0], [3.112792913, -1.219385695, 4.231247049], [3.112792913, -1.219385695, -4.231247049], [5.555& +&704536, -3.662297318, 2.442911623], [5.555704536, -3.662297318, -2.442911623], [3.896062899, -0.436115709, 4.083678226],& +& [2.329522927, -0.436115709, 4.083678226], [3.896062899, -2.002655681, 4.083678226], [2.329522927, -2.002655681, 4.08367& +&8226], [3.896062899, -0.436115709, -4.083678226], [2.329522927, -0.436115709, -4.083678226], [3.896062899, -2.002655681,& +& -4.083678226], [2.329522927, -2.002655681, -4.083678226], [3.896062899, -5.303063921, 0.783269986], [2.329522927, -5.30& +&3063921, 0.783269986], [3.896062899, -5.303063921, -0.783269986], [2.329522927, -5.303063921, -0.783269986], [7.19647113& +&9, -2.002655681, 0.783269986], [7.196471139, -2.002655681, -0.783269986], [6.034134937, -4.140727719, 0.913768654], [6.0& +&34134937, -4.140727719, -0.913768654], [6.034134937, -0.305617041, 2.921342024], [6.034134937, -2.133154349, 2.921342024& +&], [6.034134937, -0.305617041, -2.921342024], [6.034134937, -2.133154349, -2.921342024], [2.199024259, 1.701956329, 2.92& +&1342024], [4.026561567, -4.140727719, 2.921342024], [2.199024259, -4.140727719, 2.921342024], [2.199024259, 1.701956329,& +& -2.921342024], [4.026561567, -4.140727719, -2.921342024], [2.199024259, -4.140727719, -2.921342024], [4.787052828, 0.45& +&487422, 3.506730538], [4.787052828, -2.89364561, 3.506730538], [1.438532998, -2.89364561, 3.506730538], [4.787052828, 0.& +&45487422, -3.506730538], [4.787052828, -2.89364561, -3.506730538], [1.438532998, -2.89364561, -3.506730538], [4.78705282& +&8, -4.726116233, 1.674259915], [1.438532998, -4.726116233, 1.674259915], [4.787052828, -4.726116233, -1.674259915], [1.4& +&38532998, -4.726116233, -1.674259915], [6.619523451, -2.89364561, 1.674259915], [6.619523451, -2.89364561, -1.674259915]& +&, [5.136890455, -4.935092995, 0.0], [1.088695371, -4.935092995, 0.0], [6.828500212, -3.243483237, 0.0], [5.136890455, -1& +&.219385695, 3.715707299], [5.136890455, -1.219385695, -3.715707299], [6.828500212, -1.219385695, 2.024097542], [6.828500& +&212, -1.219385695, -2.024097542], [3.112792913, 0.804711847, 3.715707299], [3.112792913, -3.243483237, 3.715707299], [3.& +&112792913, 0.804711847, -3.715707299], [3.112792913, -3.243483237, -3.715707299], [3.112792913, -4.935092995, 2.02409754& +&2], [3.112792913, -4.935092995, -2.024097542], [0.302615873, 3.47827922, 0.0], [0.302615873, -4.984214879, 0.0], [1.0858& +&85858, 3.330710396, 0.783269986], [-0.480654113, 3.330710396, 0.783269986], [1.085885858, -4.836646055, 0.783269986], [-& +&0.480654113, -4.836646055, 0.783269986], [1.085885858, 3.330710396, -0.783269986], [-0.480654113, 3.330710396, -0.783269& +&986], [1.085885858, -4.836646055, -0.783269986], [-0.480654113, -4.836646055, -0.783269986], [-2.618726151, -3.674309853& +&, 0.913768654], [-2.618726151, -3.674309853, -0.913768654], [1.216384526, 2.168374194, 2.921342024], [1.216384526, -3.67& +&4309853, 2.921342024], [1.216384526, 2.168374194, -2.921342024], [1.216384526, -3.674309853, -2.921342024], [1.976875788& +&, 0.921292086, 3.506730538], [1.976875788, -2.427227745, 3.506730538], [1.976875788, 0.921292086, -3.506730538], [1.9768& +&75788, -2.427227745, -3.506730538], [1.976875788, -4.259698367, 1.674259915], [-1.371644043, -4.259698367, 1.674259915],& +& [1.976875788, -4.259698367, -1.674259915], [-1.371644043, -4.259698367, -1.674259915], [-1.721481669, 2.96273947, 0.0],& +& [-1.721481669, -4.468675129, 0.0], [0.302615873, 2.96273947, 2.024097542], [0.302615873, -4.468675129, 2.024097542], [0& +&.302615873, 2.96273947, -2.024097542], [0.302615873, -4.468675129, -2.024097542], [-1.020526034, 3.758526248, 2.27033998& +&4], [-1.020526034, -4.70396785, 2.270339984], [-1.020526034, -0.472720801, 6.501587033], [1.422385589, 1.970190822, 4.71& +&3251607], [1.422385589, -2.915632424, 4.713251607], [-3.463437657, -2.915632424, 4.713251607], [-0.237256048, 0.31054918& +&5, 6.35401821], [-1.80379602, 0.310549185, 6.35401821], [-0.237256048, -1.255990787, 6.35401821], [-1.80379602, -1.25599& +&0787, 6.35401821], [-0.237256048, 3.610957425, 3.05360997], [-1.80379602, 3.610957425, 3.05360997], [-0.237256048, -4.55& +&6399027, 3.05360997], [-1.80379602, -4.556399027, 3.05360997], [-0.237256048, 3.610957425, 1.487069998], [-1.80379602, 3& +&.610957425, 1.487069998], [-0.237256048, -4.556399027, 1.487069998], [-1.80379602, -4.556399027, 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0.178345189, & +&0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.180161591, 0.180161591, 0.180161591, 0.1& +&80161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.1829& +&03957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.1765143& +&67, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367,& +& 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.& +&070423299, 0.070423299, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151& +&059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903& +&957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367& +&, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0& +&.178345189, 0.178345189, 0.178345189, 0.070423299, 0.070423299, 0.180161591, 0.180161591, 0.180161591, 0.151059761, 0.15& +&1059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.18290& +&3957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.17651436& +&7, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, & +&0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.070423299, 0.1& +&80161591, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.1510& +&59761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.1829039& +&57, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367,& +& 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.& +&178345189, 0.178345189, 0.070423299, 0.180161591, 0.180161591, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151& +&059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903& +&957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367& +&, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0& +&.178345189, 0.178345189, 0.178345189, 0.178345189 /) +real(wp), parameter, dimension(848) :: su_ethylbenzene_xtb = (/ -1.8096e-05, 0.000430442, 5.505e-06, 5.505e-06, 4.4617e-& +&05, 4.4617e-05, -7.141e-06, -6.541e-05, -0.000244259, -1.5538e-05, -7.141e-06, -6.541e-05, -0.000244259, -1.5538e-05, 0.& +&000535626, 0.000188777, 0.000535626, 0.000188777, 1.8517e-05, 1.8517e-05, 0.000364269, 0.000364269, 1.9417e-05, 3.1142e-& +&05, 1.9417e-05, 3.1142e-05, -0.000154091, -0.000223417, 1.2808e-05, -0.000154091, -0.000223417, 1.2808e-05, 1.832e-06, -& +&0.000424554, -1.596e-05, 1.832e-06, -0.000424554, -1.596e-05, 0.000349758, -7.3627e-05, 0.000349758, -7.3627e-05, 0.0002& +&08728, 0.000208728, 0.000563463, -0.000418439, 0.000125455, -6.8557e-05, -6.8557e-05, 0.000116374, 0.000116374, -0.00029& +&183, -0.000308048, -0.00029183, -0.000308048, 0.000239808, 0.000239808, -0.000833445, -0.000554843, -0.000595365, -0.000& +&719976, -0.000119096, -0.000713784, -0.000595365, -0.000719976, -0.000119096, -0.000713784, -0.000283102, -0.000283102, & +&-2.013e-06, 0.000223177, -2.013e-06, 0.000223177, 5.612e-06, 4.4186e-05, 5.612e-06, 4.4186e-05, 4.8837e-05, -0.000258621& +&, 4.8837e-05, -0.000258621, -0.000422917, -0.000846783, -0.000103523, -0.000129345, -0.000103523, -0.000129345, -0.00096& +&1216, -0.000798512, -4.525e-05, -0.000109769, 7.923e-05, -0.000301326, -0.000129436, 2.3345e-05, -0.000236368, 4.573e-05& +&, -0.000857285, -0.000677078, -0.000587871, -0.000727338, -0.001195279, -0.000960515, -0.000861405, -0.00101713, -0.0006& +&92692, -0.000112202, -8.9909e-05, -0.000126266, -0.000126676, -0.00027003, -0.000225616, -0.000398813, 1.7634e-05, -0.00& +&0319365, 5.274e-06, -7.8086e-05, -0.000202308, -0.000165215, -0.000607638, -1.0242e-05, -0.000161054, -0.000654729, -0.0& +&00763292, -0.001206373, -0.000230211, 7.5786e-05, -0.001007563, -0.000581255, -0.000914096, -0.000434781, -4.8835e-05, -& +&8.0679e-05, -7.1336e-05, 1.267e-05, -0.000639484, -0.0004148, -0.001356386, -0.000289726, -0.000961216, -0.000798512, -4& +&.525e-05, -0.000109769, 7.923e-05, -0.000301326, -0.000129436, 2.3345e-05, -0.000236368, 4.573e-05, -0.001195279, -0.000& +&960515, -0.000861405, -0.00101713, -0.000857285, -0.000677078, -0.000587871, -0.000727338, -0.000126266, -0.000692692, -& +&0.000112202, -8.9909e-05, -0.000126676, -0.00027003, -0.000225616, -0.000398813, 1.7634e-05, -0.000319365, 5.274e-06, -7& +&.8086e-05, -0.000202308, -0.000165215, -0.000763292, -0.001206373, -0.000607638, -1.0242e-05, -0.000161054, -0.000654729& +&, -0.000230211, 7.5786e-05, -0.001007563, -0.000581255, -0.000914096, -0.000434781, -4.8835e-05, -8.0679e-05, -7.1336e-0& +&5, 1.267e-05, -0.001356386, -0.000289726, -0.000639484, -0.0004148, -0.00055419, 8.2464e-05, -0.000219558, -0.000219558,& +& 0.00017329, -0.000575358, -0.000116804, 0.00017329, -0.000575358, -0.000116804, -0.000176312, -0.000574815, -0.00025398& +&3, -0.000281219, -0.000176312, -0.000574815, -0.000253983, -0.000281219, 7.43e-07, 6.3353e-05, 7.43e-07, 6.3353e-05, -0.& +&000136724, -0.000623254, -0.000136724, -0.000623254, 1.6732e-05, -0.000338576, -0.000206067, 1.6732e-05, -0.000338576, -& +&0.000206067, 0.000162014, -0.000464693, -1.0976e-05, 0.000162014, -0.000464693, -1.0976e-05, -0.000119974, -0.00064594, & +&-0.000266518, -0.000119974, -0.00064594, -0.000266518, 1.8886e-05, -0.000924996, -0.000371439, -5.8514e-05, 1.8886e-05, & +&-0.000924996, -0.000371439, -5.8514e-05, 7.249e-06, -0.000199239, -8.7636e-05, 7.249e-06, -0.000199239, -8.7636e-05, 0.0& +&00205151, -0.000695081, -0.00018629, 0.000205151, -0.000695081, -0.00018629, -0.000173055, -2.7305e-05, -8.6191e-05, 0.0& +&00129281, -0.000884389, -0.000604245, -8.2686e-05, -0.000672403, -8.2686e-05, -0.000672403, -2.7039e-05, -2.7039e-05, -0& +&.000576219, -0.00042608, -0.000576219, -0.00042608, -0.000102163, -0.000102163, -3.8491e-05, -0.000834521, -0.000933487,& +& -6.9964e-05, -0.000248729, -5.1554e-05, -7.8743e-05, 2.8439e-05, -0.000222653, 3.7326e-05, -0.000148793, -0.000812575, & +&-0.000615533, -0.000590428, -0.000887907, -0.001039748, -0.000708203, -0.000851391, -0.001085676, 3.0256e-05, -0.0001458& +&61, -6.8504e-05, -0.000240891, -0.000542577, -0.000110321, -0.000323804, -0.000257355, -0.000103092, -0.000370563, -1.34& +&28e-05, -0.000325611, -0.000227725, -0.000154178, -0.000159103, -4.1799e-05, 4.23e-06, -0.000651225, -0.000265068, -7.23& +&e-06, -0.000592081, -0.001132431, -0.000573716, -2.2065e-05, -0.000171907, -0.000884169, -0.000480779, -0.000860341, -5.& +&1126e-05, -0.000375923, 4.658e-06, -0.000371117, -5.3189e-05, -2.8757e-05, -8.5134e-05, -0.000473219, -0.000618913, -0.0& +&00208956, -0.001124998, -3.8491e-05, -0.000834521, -0.000933487, -6.9964e-05, -0.000248729, -5.1554e-05, -7.8743e-05, 2.& +&8439e-05, -0.000222653, 3.7326e-05, -0.000148793, -0.001039748, -0.000708203, -0.000851391, -0.001085676, -0.000812575, & +&-0.000615533, -0.000590428, -0.000887907, 3.0256e-05, -0.000145861, -0.000110321, -0.000323804, -6.8504e-05, -0.00024089& +&1, -0.000542577, -0.000257355, -0.000103092, -0.000370563, -1.3428e-05, -0.000325611, -0.000227725, -0.000154178, -0.000& +&159103, -4.1799e-05, 4.23e-06, -0.001132431, -0.000573716, -0.000651225, 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0.00205923, 0.001767285, 0.001924921, 0.& +&001414146, 0.000188352, 0.000750717, 0.002017021, 0.001363026, 0.00144212, 0.000587153, 0.002060431, 0.002052576, 0.0005& +&87866, 0.001619159, 0.00149187, 0.001639304, 1.9084e-05, 0.001625025, 0.001501548, 0.001622706, 0.001549026, 0.000130596& +&, 0.001137183, 0.001290777, 0.000430777, 0.001081941, 0.001610811, 0.001633806, 0.001200729, 0.000321803, 0.001588856, 0& +&.000952904, 0.001618214, 0.000588933, 0.001648015, 0.000959848, 0.000435327, 0.001186395, 1.224e-06, 0.001449658, 0.0016& +&05383, 7.4945e-05, 0.00017467, 0.00055534, 0.001599522, 0.00077385, 0.001643205, 0.001470531, 0.001627903, 6.3813e-05, 0& +&.000685262, 0.000587866, 0.001619159, 0.00149187, 0.001639304, 1.9084e-05, 0.001625025, 0.001501548, 0.001622706, 0.0015& +&49026, 0.000130596, 0.001137183, 0.001290777, 0.000430777, 0.001081941, 0.001610811, 0.001633806, 0.001200729, 0.0003218& +&03, 0.001588856, 0.000952904, 0.001618214, 0.000588933, 0.001648015, 0.000959848, 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0.006615377, 0.006888426, 0.005676767, 0.006738558, 0.00544533, 0.005228845, 0.003928763, -0.004989479, 0& +&.007525045, 0.001676139, -0.000973199, 0.008262541, 0.002462804, 0.006906896, 0.00045647, 0.007986717, 0.006531202, 0.00& +&8353995, 0.005595431, 0.00598398, 0.002987462, 0.007768052, 0.004917994, 0.001180284, 0.008005003, 7.6815e-05, 0.0065255& +&47, 0.002866069, -0.002930653, 0.007831923, 0.004333845, -0.002349859, 0.007547177, 0.004751191, 0.006993274, -0.0005992& +&06, 0.003062378, -0.002034012, 0.002074258, 0.001206342, 0.002549176, 0.003265972, 0.002442344, 0.003105297, -0.00266530& +&3, 0.000771225, 0.000331574, -0.002036305, -0.002764838, 7.5226e-05, -0.001468865, 0.00291647, 0.002625922, 0.00038053, & +&0.001722311, -0.000374227, 0.000836953, 0.001084676, 0.003011272, 0.000892167, 0.002570843, -0.003425131, 0.000226083, -& +&0.001302394, 0.001726417, 0.000995365, -0.002941495, -0.000744692, -0.002152722, 0.001376975, 0.003318526, 0.002114006, & +&0.002382462, 0.001955825, -0.000685655, -0.002175588, -0.000599206, 0.003062378, -0.002034012, 0.002074258, 0.001206342,& +& 0.002549176, 0.003265972, 0.002442344, 0.003105297, -0.002665303, -0.002036305, -0.002764838, 0.000771225, 0.000331574,& +& 7.5226e-05, -0.001468865, 0.00291647, 0.002625922, 0.00038053, 0.001722311, -0.000374227, 0.000836953, 0.001084676, 0.0& +&03011272, 0.000892167, 0.002570843, -0.003425131, 0.000226083, -0.001302394, 0.001726417, 0.000995365, -0.002941495, -0.& +&000744692, -0.002152722, 0.001376975, 0.003318526, 0.002114006, 0.002382462, 0.001955825, -0.000685655, -0.002175588, 0.& +&001667902, -0.000185928, -0.002546955, -0.000185928, -0.002546955, -0.003620629, -0.003620629, 0.001734703, 0.001187215,& +& 0.001734703, 0.001187215, 0.000575549, -0.002016481, 0.000575549, -0.002016481, 0.000298961, -0.000478212, 0.000298961,& +& -0.000478212, -0.003293761, -0.003293761, -0.001629015, -0.003497891, -0.001629015, -0.003497891, -0.001556655, -0.0015& +&56655, 0.001236662, -6.3252e-05, 0.001236662, -6.3252e-05, -0.000877944, -0.004951977, 0.001544964, 2.0065e-05, -0.00147& +&3681, -0.001473681, 0.001057421, 0.001057421 /) diff --git a/DB/xtb/fluorobenzene.fh b/DB/xtb/fluorobenzene.fh new file mode 100644 index 0000000..5986d00 --- /dev/null +++ b/DB/xtb/fluorobenzene.fh @@ -0,0 +1,452 @@ +!>COSMO file for fluorobenzene from xtb +real(wp), parameter :: area_fluorobenzene_xtb = 257.4916251915571, volume_fluorobenzene_xtb = 0, energy_fluorobenzene_xt& +&b = -20.1167076812 +integer, parameter, dimension(12) :: aid_fluorobenzene_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12 /) +real(wp), parameter, dimension(12,3) :: axyz_fluorobenzene_xtb = reshape(btoa*(/ [0.0, 0.0, -5.08962131542469], [0.0, 0.& +&0, -2.52079371716668], [2.30154013147995, 0.0, -1.27744251164824], [-2.30154013147995, 0.0, -1.27744251164824], [2.28085& +&775357616, 0.0, 1.35563259079702], [-2.28085775357616, 0.0, 1.35563259079702], [0.0, 0.0, 2.6728387529073], [4.052387924& +&0505, 0.0, -2.34656917352842], [-4.0523879240505, 0.0, -2.34656917352842], [4.06263970925637, 0.0, 2.37408258747102], [-& +&4.06263970925637, 0.0, 2.37408258747102], [0.0, 0.0, 4.72422829401758] /), shape(axyz_fluorobenzene_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(12) :: aelement_fluorobenzene_xtb = (/ 'f', 'c', 'c', 'c', 'c', 'c', 'c', 'h', 'h& +&', 'h', 'h', 'h' /) +integer, parameter, dimension(625) :: sid_fluorobenzene_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& +&, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& +&, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& +&, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3& +&, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4& +&, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4& +&, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5& +&, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6& +&, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6& +&, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7& +&, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7& +&, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8& +&, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9& +&, 9, 9, 9, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 1& +&0, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 1& +&1, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 1& +&2, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 1& +&2, 12, 12, 12, 12, 12 /) +real(wp), parameter, dimension(625,3) :: sxyz_fluorobenzene_xtb = reshape(btoa*(/ [3.105239911, 0.0, -5.089621315], [-3.& +&105239911, 0.0, -5.089621315], [0.0, 3.105239911, -5.089621315], [0.0, -3.105239911, -5.089621315], [0.0, 0.0, -8.194861& +&226], [1.792811098, 1.792811098, -6.882432414], [-1.792811098, 1.792811098, -6.882432414], [1.792811098, -1.792811098, -& +&6.882432414], [-1.792811098, -1.792811098, -6.882432414], [0.574828459, 0.574828459, -8.086562988], [-0.574828459, 0.574& +&828459, -8.086562988], [0.574828459, -0.574828459, -8.086562988], [-0.574828459, -0.574828459, -8.086562988], [0.5748284& +&59, 2.996941673, -4.514792856], [-0.574828459, 2.996941673, -4.514792856], [0.574828459, -2.996941673, -4.514792856], [-& +&0.574828459, -2.996941673, -4.514792856], [0.574828459, 2.996941673, -5.664449774], [-0.574828459, 2.996941673, -5.66444& +&9774], [0.574828459, -2.996941673, -5.664449774], [-0.574828459, -2.996941673, -5.664449774], [2.996941673, 0.574828459,& +& -5.664449774], [-2.996941673, 0.574828459, -5.664449774], [2.996941673, -0.574828459, -5.664449774], [-2.996941673, -0.& +&574828459, -5.664449774], [2.143922995, 2.143922995, -5.760220517], [-2.143922995, 2.143922995, -5.760220517], [2.143922& +&995, -2.143922995, -5.760220517], [-2.143922995, -2.143922995, -5.760220517], [2.143922995, 0.670599202, -7.23354431], [& +&-2.143922995, 0.670599202, -7.23354431], [2.143922995, -0.670599202, -7.23354431], [-2.143922995, -0.670599202, -7.23354& +&431], [0.670599202, 2.143922995, -7.23354431], [-0.670599202, 2.143922995, -7.23354431], [0.670599202, -2.143922995, -7.& +&23354431], [-0.670599202, -2.143922995, -7.23354431], [1.228710744, 1.228710744, -7.663150938], [-1.228710744, 1.2287107& +&44, -7.663150938], [1.228710744, -1.228710744, -7.663150938], [-1.228710744, -1.228710744, -7.663150938], [1.228710744, & +&2.573529623, -6.318332059], [-1.228710744, 2.573529623, -6.318332059], [1.228710744, -2.573529623, -6.318332059], [-1.22& +&8710744, -2.573529623, -6.318332059], [2.573529623, 1.228710744, -6.318332059], [-2.573529623, 1.228710744, -6.318332059& +&], [2.573529623, -1.228710744, -6.318332059], [-2.573529623, -1.228710744, -6.318332059], [1.4854506, 2.726894097, -5.08& +&9621315], [-1.4854506, 2.726894097, -5.089621315], [1.4854506, -2.726894097, -5.089621315], [-1.4854506, -2.726894097, -& +&5.089621315], [2.726894097, 1.4854506, -5.089621315], [-2.726894097, 1.4854506, -5.089621315], [2.726894097, -1.4854506,& +& -5.089621315], [-2.726894097, -1.4854506, -5.089621315], [1.4854506, 0.0, -7.816515413], [-1.4854506, 0.0, -7.816515413& +&], [2.726894097, 0.0, -6.575071916], [-2.726894097, 0.0, -6.575071916], [0.0, 1.4854506, -7.816515413], [0.0, -1.4854506& +&, -7.816515413], [0.0, 2.726894097, -6.575071916], [0.0, -2.726894097, -6.575071916], [0.0, 4.231247049, -2.520793717], & +&[0.0, -4.231247049, -2.520793717], [2.442911623, 2.442911623, -4.96370534], [-2.442911623, 2.442911623, -4.96370534], [2& +&.442911623, -2.442911623, -4.96370534], [-2.442911623, -2.442911623, -4.96370534], [0.783269986, 4.083678226, -1.7375237& +&31], [-0.783269986, 4.083678226, -1.737523731], [0.783269986, -4.083678226, -1.737523731], [-0.783269986, -4.083678226, & +&-1.737523731], [0.783269986, 4.083678226, -3.304063703], [-0.783269986, 4.083678226, -3.304063703], [0.783269986, -4.083& +&678226, -3.304063703], [-0.783269986, -4.083678226, -3.304063703], [2.921342024, 2.921342024, -3.434562371], [-2.9213420& +&24, 2.921342024, -3.434562371], [2.921342024, -2.921342024, -3.434562371], [-2.921342024, -2.921342024, -3.434562371], [& +&2.921342024, 0.913768654, -5.442135741], [-2.921342024, 0.913768654, -5.442135741], [2.921342024, -0.913768654, -5.44213& +&5741], [-2.921342024, -0.913768654, -5.442135741], [0.913768654, 2.921342024, -5.442135741], [-0.913768654, 2.921342024,& +& -5.442135741], [0.913768654, -2.921342024, -5.442135741], [-0.913768654, -2.921342024, -5.442135741], [1.674259915, 1.6& +&74259915, -6.027524255], [-1.674259915, 1.674259915, -6.027524255], [1.674259915, -1.674259915, -6.027524255], [-1.67425& +&9915, -1.674259915, -6.027524255], [1.674259915, 3.506730538, -0.846533802], [-1.674259915, 3.506730538, -0.846533802], & +&[1.674259915, -3.506730538, -0.846533802], [-1.674259915, -3.506730538, -0.846533802], [1.674259915, 3.506730538, -4.195& +&053633], [-1.674259915, 3.506730538, -4.195053633], [1.674259915, -3.506730538, -4.195053633], [-1.674259915, -3.5067305& +&38, -4.195053633], [3.506730538, 1.674259915, -4.195053633], [-3.506730538, 1.674259915, -4.195053633], [3.506730538, -1& +&.674259915, -4.195053633], [-3.506730538, -1.674259915, -4.195053633], [2.024097542, 3.715707299, -2.520793717], [-2.024& +&097542, 3.715707299, -2.520793717], [2.024097542, -3.715707299, -2.520793717], [-2.024097542, -3.715707299, -2.520793717& +&], [3.715707299, 0.0, -4.544891259], [-3.715707299, 0.0, -4.544891259], [0.0, 3.715707299, -0.496696175], [0.0, -3.71570& +&7299, -0.496696175], [0.0, 3.715707299, -4.544891259], [0.0, -3.715707299, -4.544891259], [6.532787181, 0.0, -1.27744251& +&2], [2.301540131, 4.231247049, -1.277442512], [2.301540131, -4.231247049, -1.277442512], [4.744451754, 2.442911623, 1.16& +&5469111], [4.744451754, -2.442911623, 1.165469111], [4.744451754, 2.442911623, -3.720354135], [4.744451754, -2.442911623& +&, -3.720354135], [3.084810117, 0.783269986, -5.361120737], [3.084810117, -0.783269986, -5.361120737], [3.084810117, 4.08& +&3678226, -0.494172526], [1.518270146, 4.083678226, -0.494172526], [3.084810117, -4.083678226, -0.494172526], [1.51827014& +&6, -4.083678226, -0.494172526], [3.084810117, 4.083678226, -2.060712498], [1.518270146, 4.083678226, -2.060712498], [3.0& +&84810117, -4.083678226, -2.060712498], [1.518270146, -4.083678226, -2.060712498], [6.385218357, 0.783269986, -0.49417252& +&6], [6.385218357, -0.783269986, -0.494172526], [6.385218357, 0.783269986, -2.060712498], [6.385218357, -0.783269986, -2.& +&060712498], [5.222882155, 2.921342024, -0.363673858], [5.222882155, -2.921342024, -0.363673858], [5.222882155, 2.9213420& +&24, -2.191211166], [5.222882155, -2.921342024, -2.191211166], [5.222882155, 0.913768654, -4.198784535], [5.222882155, -0& +&.913768654, -4.198784535], [3.215308785, 2.921342024, -4.198784535], [1.387771478, 2.921342024, -4.198784535], [3.215308& +&785, -2.921342024, -4.198784535], [1.387771478, -2.921342024, -4.198784535], [3.975800047, 1.674259915, -4.784173049], [& +&3.975800047, 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0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0& +&.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.17& +&8345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.18016& +&1591, 0.180161591, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.18290395& +&7, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, & +&0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.1& +&76514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.1783& +&45189, 0.178345189, 0.178345189 /) +real(wp), parameter, dimension(625) :: su_fluorobenzene_xtb = (/ -0.004769446, -0.004769446, -0.007334494, -0.007334494,& +& -0.007505161, -0.00739174, -0.00739174, -0.00739174, -0.00739174, -0.00752656, -0.00752656, -0.00752656, -0.00752656, -& +&0.001456464, -0.001456464, -0.001456464, -0.001456464, -0.007693561, -0.007693561, -0.007693561, -0.007693561, -0.007835& +&904, -0.007835904, -0.007835904, -0.007835904, -0.007642981, -0.007642981, -0.007642981, -0.007642981, -0.007444096, -0.& +&007444096, -0.007444096, -0.007444096, -0.007464953, -0.007464953, -0.007464953, -0.007464953, -0.007494062, -0.00749406& +&2, -0.007494062, -0.007494062, -0.007445852, -0.007445852, -0.007445852, -0.007445852, -0.007553192, -0.007553192, -0.00& +&7553192, -0.007553192, -0.007136203, -0.007136203, -0.007136203, -0.007136203, -0.007067843, -0.007067843, -0.007067843,& +& -0.007067843, -0.007602092, -0.007602092, -0.007468559, -0.007468559, -0.00747209, -0.00747209, -0.007514994, -0.007514& +&994, 0.000621894, 0.000621894, -0.000200375, -0.000200375, -0.000200375, -0.000200375, 0.001327545, 0.001327545, 0.00132& +&7545, 0.001327545, -0.000354813, -0.000354813, -0.000354813, -0.000354813, 0.000230075, 0.000230075, 0.000230075, 0.0002& +&30075, 0.000824492, 0.000824492, 0.000824492, 0.000824492, -0.000415732, -0.000415732, -0.000415732, -0.000415732, 8.764& +&e-06, 8.764e-06, 8.764e-06, 8.764e-06, 0.000150538, 0.000150538, 0.000150538, 0.000150538, -0.000932941, -0.000932941, -& +&0.000932941, -0.000932941, 6.7827e-05, 6.7827e-05, 6.7827e-05, 6.7827e-05, 0.000950365, 0.000950365, 0.000950365, 0.0009& +&50365, 4.4187e-05, 4.4187e-05, 0.001475364, 0.001475364, -0.001589393, -0.001589393, 0.001158668, 0.000204046, 0.0002040& +&46, 2.818e-06, 2.818e-06, 0.001186277, 0.001186277, -0.000838482, -0.000838482, 9.612e-05, -6.9934e-05, 9.612e-05, -6.99& +&34e-05, 0.000327245, -0.000310921, 0.000327245, -0.000310921, 0.001226113, 0.001226113, 0.0007725, 0.0007725, 0.00043737& +&8, 0.000437378, 0.001015942, 0.001015942, 0.000375243, 0.000375243, -0.000225243, -0.000358824, -0.000225243, -0.0003588& +&24, 0.000306795, 0.000306795, -2.303e-05, -0.000411154, -2.303e-05, -0.000411154, 0.000768241, -0.000143711, 0.000768241& +&, -0.000143711, 0.000655896, 0.000655896, 0.00080671, 0.00080671, 0.000265602, -0.000595718, 0.000265602, -0.000595718, & +&0.001151774, 0.001151774, 0.000178747, 0.000257275, -0.000114186, -0.001291148, -0.001291148, -4.1899e-05, -4.1899e-05, & +&-0.000621696, -0.000621696, 0.001158668, 0.000204046, 0.000204046, 2.818e-06, 2.818e-06, 0.001186277, 0.001186277, -0.00& +&0838482, -0.000838482, -6.9934e-05, 9.612e-05, -6.9934e-05, 9.612e-05, -0.000310921, 0.000327245, -0.000310921, 0.000327& +&245, 0.001226113, 0.001226113, 0.0007725, 0.0007725, 0.000437378, 0.000437378, 0.001015942, 0.001015942, 0.000375243, 0.& +&000375243, -0.000358824, -0.000225243, -0.000358824, -0.000225243, 0.000306795, 0.000306795, -0.000411154, -2.303e-05, -& +&0.000411154, -2.303e-05, -0.000143711, 0.000768241, -0.000143711, 0.000768241, 0.000655896, 0.000655896, 0.00080671, 0.0& +&0080671, -0.000595718, 0.000265602, -0.000595718, 0.000265602, 0.001151774, 0.001151774, 0.000178747, 0.000257275, -0.00& +&0114186, -0.001291148, -0.001291148, -4.1899e-05, -4.1899e-05, -0.000621696, -0.000621696, 0.001237815, 0.000121301, 0.0& +&00121301, 0.000259007, 0.001352321, 0.001352321, 2.352e-06, 2.352e-06, 0.001275441, 0.001275441, 0.000207565, 5.1308e-05& +&, 0.000207565, 5.1308e-05, 0.00012155, 4.9484e-05, 0.00012155, 4.9484e-05, 0.000904635, 0.000904635, 0.001364174, 0.0013& +&64174, 0.00121067, 0.00121067, 0.000624284, 0.000624284, 0.000868448, 0.000868448, 0.000702928, 3.9219e-05, 0.000702928,& +& 3.9219e-05, 0.001352634, 0.001352634, 0.000750531, 8.519e-06, 0.000750531, 8.519e-06, 0.00024252, -8.8148e-05, 0.000242& +&52, -8.8148e-05, 0.001044912, 0.001044912, 0.000808806, 0.000808806, 0.0004101, -6.1329e-05, 0.0004101, -6.1329e-05, 0.0& +&01260893, 0.001260893, 0.001356369, 0.000206256, 0.000369163, 0.000492076, 0.000492076, 0.000121519, 0.000121519, 4.4514& +&e-05, 4.4514e-05, 0.001237815, 0.000121301, 0.000121301, 0.000259007, 0.001352321, 0.001352321, 2.352e-06, 2.352e-06, 0.& +&001275441, 0.001275441, 5.1308e-05, 0.000207565, 5.1308e-05, 0.000207565, 4.9484e-05, 0.00012155, 4.9484e-05, 0.00012155& +&, 0.000904635, 0.000904635, 0.001364174, 0.001364174, 0.00121067, 0.00121067, 0.000624284, 0.000624284, 0.000868448, 0.0& +&00868448, 3.9219e-05, 0.000702928, 3.9219e-05, 0.000702928, 0.001352634, 0.001352634, 8.519e-06, 0.000750531, 8.519e-06,& +& 0.000750531, -8.8148e-05, 0.00024252, -8.8148e-05, 0.00024252, 0.001044912, 0.001044912, 0.000808806, 0.000808806, -6.1& +&329e-05, 0.0004101, -6.1329e-05, 0.0004101, 0.001260893, 0.001260893, 0.001356369, 0.000206256, 0.000369163, 0.000492076& +&, 0.000492076, 0.000121519, 0.000121519, 4.4514e-05, 4.4514e-05, 1.926e-06, 1.926e-06, 0.000227737, 0.000850149, 0.00085& +&0149, 0.000850149, 0.000850149, 0.000605475, 0.000605475, 0.000605475, 0.000605475, 5.8515e-05, 5.8515e-05, 5.8515e-05, & +&5.8515e-05, -6.7254e-05, -6.7254e-05, -6.7254e-05, -6.7254e-05, 0.000100991, 0.000100991, 0.000100991, 0.000100991, 0.00& +&1207325, 0.001207325, 0.001207325, 0.001207325, 0.00113848, 0.00113848, 0.00113848, 0.00113848, 0.001205783, 0.001205783& +&, 0.001205783, 0.001205783, 0.000316839, 0.000316839, 0.000316839, 0.000316839, -1.0469e-05, -1.0469e-05, -1.0469e-05, -& +&1.0469e-05, 0.000106409, 0.000106409, 0.000106409, 0.000106409, -1.9103e-05, -1.9103e-05, -1.9103e-05, -1.9103e-05, 0.00& +&1083402, 0.001083402, 0.000120358, 0.000120358, 0.001199018, 0.001199018, 0.000592394, 0.000592394, -9.7534e-05, -9.7534& +&e-05, 0.003193563, 0.00147694, 0.003274812, 0.003274812, 0.002665041, 0.00019768, 0.002665041, 0.00019768, 8.552e-06, 8.& +&552e-06, 0.002980374, 0.002980374, 0.003248299, 0.003248299, 0.001101777, 0.001101777, 0.002823491, 0.002823491, 0.00323& +&3396, 0.003233396, 0.001658914, 0.001658914, 0.003217832, 0.003217832, 0.001655914, 0.001655914, 0.001377422, 0.00137742& +&2, 0.003349889, 0.003349889, 0.00055298, 0.00055298, 0.00313186, 0.00313186, 0.003216691, 0.001280649, 0.003169477, 0.00& +&0937677, 0.000937677, 5.299e-06, 5.299e-06, 0.003193563, 0.00147694, 0.003274812, 0.003274812, 0.00019768, 0.002665041, & +&0.00019768, 0.002665041, 8.552e-06, 8.552e-06, 0.002980374, 0.002980374, 0.003248299, 0.003248299, 0.001101777, 0.001101& +&777, 0.002823491, 0.002823491, 0.003233396, 0.003233396, 0.001658914, 0.001658914, 0.003217832, 0.003217832, 0.001655914& +&, 0.001655914, 0.001377422, 0.001377422, 0.003349889, 0.003349889, 0.00055298, 0.00055298, 0.00313186, 0.00313186, 0.003& +&216691, 0.001280649, 0.003169477, 0.000937677, 0.000937677, 5.299e-06, 5.299e-06, 0.003131353, 0.001210716, 0.003069054,& +& 0.003069054, 0.002387195, 6.6377e-05, 0.002387195, 6.6377e-05, 6.684e-06, 6.684e-06, 0.003155752, 0.003155752, 0.002945& +&873, 0.002945873, 0.002768514, 0.002768514, 0.001183464, 0.001183464, 0.003158666, 0.003158666, 0.00150044, 0.00150044, & +&0.002990538, 0.002990538, 0.001575647, 0.001575647, 0.003172949, 0.003172949, 0.001459844, 0.001459844, 0.000580695, 0.0& +&00580695, 0.003024549, 0.003024549, 0.003132905, 0.003162688, 0.001452672, 0.000727873, 0.000727873, 1.463e-06, 1.463e-0& +&6, 0.003131353, 0.001210716, 0.003069054, 0.003069054, 6.6377e-05, 0.002387195, 6.6377e-05, 0.002387195, 6.684e-06, 6.68& +&4e-06, 0.003155752, 0.003155752, 0.002945873, 0.002945873, 0.002768514, 0.002768514, 0.001183464, 0.001183464, 0.0031586& +&66, 0.003158666, 0.00150044, 0.00150044, 0.002990538, 0.002990538, 0.001575647, 0.001575647, 0.003172949, 0.003172949, 0& +&.001459844, 0.001459844, 0.000580695, 0.000580695, 0.003024549, 0.003024549, 0.003132905, 0.003162688, 0.001452672, 0.00& +&0727873, 0.000727873, 1.463e-06, 1.463e-06, 0.003227631, 0.001979682, 0.001979682, 0.001979682, 0.001979682, 0.003207319& +&, 0.003207319, 0.003207319, 0.003207319, 0.0, 0.0, 0.0, 0.0, 0.002785584, 0.002785584, 0.002785584, 0.002785584, 0.00272& +&76, 0.0027276, 0.0027276, 0.0027276, 0.003173413, 0.003173413, 0.003173413, 0.003173413, 0.000473246, 0.000473246, 0.000& +&473246, 0.000473246, 0.000481415, 0.000481415, 0.000481415, 0.000481415, 0.003164383, 0.003164383, 0.001111343, 0.001111& +&343, 0.00319942, 0.00319942, 0.001076347, 0.001076347 /) +real(wp), parameter, dimension(625) :: spot_fluorobenzene_xtb = (/ -0.057830255, -0.057830255, -0.068976245, -0.06897624& +&5, -0.091639244, -0.083166936, -0.083166936, -0.083166936, -0.083166936, -0.091035406, -0.091035406, -0.091035406, -0.09& +&1035406, -0.061118966, -0.061118966, -0.061118966, -0.061118966, -0.074798125, -0.074798125, -0.074798125, -0.074798125,& +& -0.067884935, -0.067884935, -0.067884935, -0.067884935, -0.073169911, -0.073169911, -0.073169911, -0.073169911, -0.0849& +&1468, -0.08491468, -0.08491468, -0.08491468, -0.08641085, -0.08641085, -0.08641085, -0.08641085, -0.088526167, -0.088526& +&167, -0.088526167, -0.088526167, -0.079808118, -0.079808118, -0.079808118, -0.079808118, -0.076991325, -0.076991325, -0.& +&076991325, -0.076991325, -0.067558699, -0.067558699, -0.067558699, -0.067558699, -0.062034679, -0.062034679, -0.06203467& +&9, -0.062034679, -0.089143217, -0.089143217, -0.078658677, -0.078658677, -0.089767515, -0.089767515, -0.082316697, -0.08& +&2316697, -0.013254431, -0.013254431, -0.051849067, -0.051849067, -0.051849067, -0.051849067, -0.006122726, -0.006122726,& +& -0.006122726, -0.006122726, -0.022074144, -0.022074144, -0.022074144, -0.022074144, -0.017239833, -0.017239833, -0.0172& +&39833, -0.017239833, -0.066382345, -0.066382345, -0.066382345, -0.066382345, -0.073316799, -0.073316799, -0.073316799, -& +&0.073316799, -0.106337303, -0.106337303, -0.106337303, -0.106337303, 0.000458138, 0.000458138, 0.000458138, 0.000458138,& +& -0.035383165, -0.035383165, -0.035383165, -0.035383165, -0.021692815, -0.021692815, -0.021692815, -0.021692815, -0.0110& +&94583, -0.011094583, -0.011094583, -0.011094583, -0.023477159, -0.023477159, 0.001423392, 0.001423392, -0.044650315, -0.& +&044650315, 0.020904672, -0.001481526, -0.001481526, 0.023818719, 0.023818719, -0.003312813, -0.003312813, -0.05994198, -& +&0.05994198, 0.004062358, 0.001425112, 0.004062358, 0.001425112, -0.003843241, -0.007941311, -0.003843241, -0.007941311, & +&0.021752951, 0.021752951, 0.019016653, 0.019016653, 0.013447184, 0.013447184, 0.006735397, 0.006735397, 0.001400105, 0.0& +&01400105, -0.02379998, -0.048042078, -0.02379998, -0.048042078, -0.023605592, -0.023605592, 0.011504632, 0.004699284, 0.& +&011504632, 0.004699284, -0.005102445, -0.020295415, -0.005102445, -0.020295415, 0.023499839, 0.023499839, 0.011576494, 0& +&.011576494, 0.004849612, -0.002387888, 0.004849612, -0.002387888, 0.015556569, 0.015556569, -0.020890881, 0.031573084, 0& +&.0157674, -0.06485318, -0.06485318, 0.008050864, 0.008050864, -0.018029933, -0.018029933, 0.020904672, -0.001481526, -0.& +&001481526, 0.023818719, 0.023818719, -0.003312813, -0.003312813, -0.05994198, -0.05994198, 0.001425112, 0.004062358, 0.0& +&01425112, 0.004062358, -0.007941311, -0.003843241, -0.007941311, -0.003843241, 0.021752951, 0.021752951, 0.019016653, 0.& +&019016653, 0.013447184, 0.013447184, 0.006735397, 0.006735397, 0.001400105, 0.001400105, -0.048042078, -0.02379998, -0.0& +&48042078, -0.02379998, -0.023605592, -0.023605592, 0.004699284, 0.011504632, 0.004699284, 0.011504632, -0.020295415, -0.& +&005102445, -0.020295415, -0.005102445, 0.023499839, 0.023499839, 0.011576494, 0.011576494, -0.002387888, 0.004849612, -0& +&.002387888, 0.004849612, 0.015556569, 0.015556569, -0.020890881, 0.031573084, 0.0157674, -0.06485318, -0.06485318, 0.008& +&050864, 0.008050864, -0.018029933, -0.018029933, 0.030285574, 0.00967092, 0.00967092, 0.042783049, 0.029209894, 0.029209& +&894, 0.013728254, 0.013728254, 0.036196404, 0.036196404, 0.014203529, 0.011835223, 0.014203529, 0.011835223, 0.008381632& +&, 0.005730841, 0.008381632, 0.005730841, 0.033797012, 0.033797012, 0.025758415, 0.025758415, 0.023378991, 0.023378991, 0& +&.01649584, 0.01649584, 0.037984876, 0.037984876, 0.025408533, 0.025690724, 0.025408533, 0.025690724, 0.032518469, 0.0325& +&18469, 0.020734469, 0.016276694, 0.020734469, 0.016276694, 0.008469051, 0.002403978, 0.008469051, 0.002403978, 0.0336512& +&14, 0.033651214, 0.020744397, 0.020744397, 0.015022138, 0.007982388, 0.015022138, 0.007982388, 0.024990911, 0.024990911,& +& 0.036664963, 0.040456549, 0.02589839, 0.032786891, 0.032786891, 0.018519342, 0.018519342, 0.001950353, 0.001950353, 0.0& +&30285574, 0.00967092, 0.00967092, 0.042783049, 0.029209894, 0.029209894, 0.013728254, 0.013728254, 0.036196404, 0.036196& +&404, 0.011835223, 0.014203529, 0.011835223, 0.014203529, 0.005730841, 0.008381632, 0.005730841, 0.008381632, 0.033797012& +&, 0.033797012, 0.025758415, 0.025758415, 0.023378991, 0.023378991, 0.01649584, 0.01649584, 0.037984876, 0.037984876, 0.0& +&25690724, 0.025408533, 0.025690724, 0.025408533, 0.032518469, 0.032518469, 0.016276694, 0.020734469, 0.016276694, 0.0207& +&34469, 0.002403978, 0.008469051, 0.002403978, 0.008469051, 0.033651214, 0.033651214, 0.020744397, 0.020744397, 0.0079823& +&88, 0.015022138, 0.007982388, 0.015022138, 0.024990911, 0.024990911, 0.036664963, 0.040456549, 0.02589839, 0.032786891, & +&0.032786891, 0.018519342, 0.018519342, 0.001950353, 0.001950353, 0.012843109, 0.012843109, 0.044902816, 0.029048347, 0.0& +&29048347, 0.029048347, 0.029048347, 0.042209718, 0.042209718, 0.042209718, 0.042209718, 0.016369941, 0.016369941, 0.0163& +&69941, 0.016369941, 0.010182827, 0.010182827, 0.010182827, 0.010182827, 0.024578777, 0.024578777, 0.024578777, 0.0245787& +&77, 0.035482734, 0.035482734, 0.035482734, 0.035482734, 0.028376015, 0.028376015, 0.028376015, 0.028376015, 0.035231035,& +& 0.035231035, 0.035231035, 0.035231035, 0.021937002, 0.021937002, 0.021937002, 0.021937002, 0.00795272, 0.00795272, 0.00& +&795272, 0.00795272, 0.036003447, 0.036003447, 0.036003447, 0.036003447, 0.015651408, 0.015651408, 0.015651408, 0.0156514& +&08, 0.038786607, 0.038786607, 0.04284504, 0.04284504, 0.036013597, 0.036013597, 0.021950541, 0.021950541, 0.005382425, 0& +&.005382425, 0.020499924, -0.017999277, 0.007897606, 0.007897606, -0.009446148, -0.026265882, -0.009446148, -0.026265882,& +& 0.008288016, 0.008288016, 0.022531443, 0.022531443, 0.017924901, 0.017924901, 0.020307882, 0.020307882, 0.014638596, 0.& +&014638596, 0.007795345, 0.007795345, -0.00108806, -0.00108806, -0.000161759, -0.000161759, 0.008086904, 0.008086904, 0.0& +&24244931, 0.024244931, 0.013847352, 0.013847352, 0.015055945, 0.015055945, 0.019366674, 0.019366674, 0.000566214, 0.0260& +&40132, 0.01332931, -0.013107434, -0.013107434, -0.001038236, -0.001038236, 0.020499924, -0.017999277, 0.007897606, 0.007& +&897606, -0.026265882, -0.009446148, -0.026265882, -0.009446148, 0.008288016, 0.008288016, 0.022531443, 0.022531443, 0.01& +&7924901, 0.017924901, 0.020307882, 0.020307882, 0.014638596, 0.014638596, 0.007795345, 0.007795345, -0.00108806, -0.0010& +&8806, -0.000161759, -0.000161759, 0.008086904, 0.008086904, 0.024244931, 0.024244931, 0.013847352, 0.013847352, 0.015055& +&945, 0.015055945, 0.019366674, 0.019366674, 0.000566214, 0.026040132, 0.01332931, -0.013107434, -0.013107434, -0.0010382& +&36, -0.001038236, 0.036956536, 0.042855245, 0.038588303, 0.038588303, 0.041708236, 0.043647268, 0.041708236, 0.043647268& +&, 0.035160788, 0.035160788, 0.037440231, 0.037440231, 0.036398734, 0.036398734, 0.036888908, 0.036888908, 0.035123872, 0& +&.035123872, 0.039291302, 0.039291302, 0.039241537, 0.039241537, 0.040197682, 0.040197682, 0.037231246, 0.037231246, 0.03& +&7995054, 0.037995054, 0.035471817, 0.035471817, 0.035110268, 0.035110268, 0.036571742, 0.036571742, 0.040468791, 0.03843& +&191, 0.035761276, 0.041431801, 0.041431801, 0.037238049, 0.037238049, 0.036956536, 0.042855245, 0.038588303, 0.038588303& +&, 0.043647268, 0.041708236, 0.043647268, 0.041708236, 0.035160788, 0.035160788, 0.037440231, 0.037440231, 0.036398734, 0& +&.036398734, 0.036888908, 0.036888908, 0.035123872, 0.035123872, 0.039291302, 0.039291302, 0.039241537, 0.039241537, 0.04& +&0197682, 0.040197682, 0.037231246, 0.037231246, 0.037995054, 0.037995054, 0.035471817, 0.035471817, 0.035110268, 0.03511& +&0268, 0.036571742, 0.036571742, 0.040468791, 0.03843191, 0.035761276, 0.041431801, 0.041431801, 0.037238049, 0.037238049& +&, 0.042789534, 0.042441851, 0.042441851, 0.042441851, 0.042441851, 0.042774395, 0.042774395, 0.042774395, 0.042774395, 0& +&.041514012, 0.041514012, 0.041514012, 0.041514012, 0.043453538, 0.043453538, 0.043453538, 0.043453538, 0.041796013, 0.04& +&1796013, 0.041796013, 0.041796013, 0.042697523, 0.042697523, 0.042697523, 0.042697523, 0.040782288, 0.040782288, 0.04078& +&2288, 0.040782288, 0.043663221, 0.043663221, 0.043663221, 0.043663221, 0.043096534, 0.043096534, 0.044415985, 0.04441598& +&5, 0.042378851, 0.042378851, 0.040587678, 0.040587678 /) diff --git a/DB/xtb/fluoroctane.fh b/DB/xtb/fluoroctane.fh new file mode 100644 index 0000000..3d2b1fd --- /dev/null +++ b/DB/xtb/fluoroctane.fh @@ -0,0 +1,886 @@ +!>COSMO file for fluoroctane from xtb +real(wp), parameter :: area_fluoroctane_xtb = 403.4074183679853, volume_fluoroctane_xtb = 0, energy_fluoroctane_xtb = -3& +&0.5540723388 +integer, parameter, dimension(26) :: aid_fluoroctane_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17,& +& 18, 19, 20, 21, 22, 23, 24, 25, 26 /) +real(wp), parameter, dimension(26,3) :: axyz_fluoroctane_xtb = reshape(btoa*(/ [9.00053607907407, -2.02781333632685, 0.5& +&5050923589642], [1.14191994286656, 0.71231519803046, 0.45923516255356], [-1.13208409540217, -0.95030528068926, -0.176899& +&3934116], [3.67169305690285, -0.46079600157867, -0.28910563010965], [-3.65256488191497, 0.33584611722046, 0.400798155043& +&94], [5.9024526989463, 1.27236434584255, 0.31886653872214], [-5.95184767779812, -1.28151857821567, -0.26250420060106], [& +&8.40691881600146, 0.30805407590163, -0.63926156123914], [-8.44793477915302, 0.08145120454518, 0.23984975735183], [1.1466& +&427934686, 1.12507900782072, 2.4962299966479], [0.93596786829141, 2.54155020757708, -0.50647127044143], [-1.004176513628& +&91, -2.73719680766324, 0.87696988448452], [-1.0693045613828, -1.45294216288449, -2.19303654005616], [3.9134826523212, -2& +&.2787136399335, 0.68230280881138], [3.66339945887097, -0.87199534350084, -2.32631188713624], [-3.72638928428537, 0.83930& +&246041551, 2.4165933356102], [-3.75638053128766, 2.12660510057377, -0.65038250460796], [6.02965014241802, 1.598483010137& +&54, 2.36482276197699], [5.60455987843181, 3.13060335062893, -0.56205754295968], [-5.84655339083194, -1.82537421914925, -& +&2.26408784181386], [-5.8859761802615, -3.04759698367123, 0.82779657861763], [9.95838811139815, 1.60618217614027, -0.2010& +&8710498753], [8.36122752143789, -0.06674237604844, -2.67666839683492], [-10.07409681719756, -1.10497582200689, -0.241370& +&79705766], [-8.57555793098558, 1.81919172822851, -0.88126790925198], [-8.61397237629971, 0.60894256860572, 2.23653836479& +&238] /), shape(axyz_fluoroctane_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(26) :: aelement_fluoroctane_xtb = (/ 'f', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c',& +& 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(1212) :: sid_fluoroctane_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& +& 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& +& 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,& +& 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3,& +& 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4,& +& 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4,& +& 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5,& +& 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6,& +& 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7,& +& 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7,& +& 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8,& +& 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9,& +& 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9,& +& 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 10& +&, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10& +&, 10, 10, 10, 10, 10, 10, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11& +&, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12& +&, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 13, 13, 13, 13, 13& +&, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13& +&, 13, 13, 13, 13, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14& +&, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15& +&, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 16, 16, 16, 16, 16, 16, 16, 16& +&, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16& +&, 16, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17& +&, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18& +&, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19& +&, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 20, 20, 20, 20, 20, 20& +&, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20& +&, 20, 20, 20, 20, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21& +&, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22& +&, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 23, 23, 23, 23& +&, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23& +&, 23, 23, 23, 23, 23, 23, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24& +&, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25& +&, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25& +&, 25, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26& +&, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26 /) +real(wp), parameter, dimension(1212,3) :: sxyz_fluoroctane_xtb = reshape(btoa*(/ [12.10577599, -2.027813336, 0.550509236& +&], [9.000536079, -5.133053247, 0.550509236], [9.000536079, -2.027813336, 3.655749147], [10.793347177, -0.235002238, 2.34& +&3320334], [10.793347177, -3.820624435, 2.343320334], [7.207724981, -3.820624435, 2.343320334], [10.793347177, -3.8206244& +&35, -1.242301862], [7.207724981, -3.820624435, -1.242301862], [9.575364538, -1.452984877, 3.547450908], [8.42570762, -1.& +&452984877, 3.547450908], [9.575364538, -2.602641795, 3.547450908], [8.42570762, -2.602641795, 3.547450908], [9.575364538& +&, -2.602641795, -2.446432437], [8.42570762, -2.602641795, -2.446432437], [9.575364538, -5.024755009, 1.125337695], [8.42& +&570762, -5.024755009, 1.125337695], [9.575364538, -5.024755009, -0.024319223], [8.42570762, -5.024755009, -0.024319223],& +& [11.997477752, -1.452984877, 1.125337695], [11.997477752, -2.602641795, 1.125337695], [11.997477752, -1.452984877, -0.0& +&24319223], [11.997477752, -2.602641795, -0.024319223], [11.144459074, -4.171736331, 1.221108438], [6.856613084, -4.17173& +&6331, 1.221108438], [11.144459074, -4.171736331, -0.120089966], [6.856613084, -4.171736331, -0.120089966], [11.144459074& +&, -1.357214135, 2.694432231], [6.856613084, -1.357214135, 2.694432231], [11.144459074, -2.698412538, 2.694432231], [6.85& +&6613084, -2.698412538, 2.694432231], [11.144459074, -2.698412538, -1.593413759], [6.856613084, -2.698412538, -1.59341375& +&9], [9.671135281, 0.116109658, 2.694432231], [9.671135281, -4.171736331, 2.694432231], [8.329936877, -4.171736331, 2.694& +&432231], [9.671135281, -4.171736331, -1.593413759], [8.329936877, -4.171736331, -1.593413759], [10.229246823, -0.7991025& +&92, 3.124038858], [7.771825335, -0.799102592, 3.124038858], [10.229246823, -3.25652408, 3.124038858], [7.771825335, -3.2& +&5652408, 3.124038858], [10.229246823, -3.25652408, -2.023020387], [7.771825335, -3.25652408, -2.023020387], [10.22924682& +&3, -4.601342959, 1.77921998], [7.771825335, -4.601342959, 1.77921998], [10.229246823, -4.601342959, -0.678201508], [7.77& +&1825335, -4.601342959, -0.678201508], [11.574065702, -0.799102592, 1.77921998], [11.574065702, -3.25652408, 1.77921998],& +& [6.427006456, -3.25652408, 1.77921998], [11.574065702, -3.25652408, -0.678201508], [6.427006456, -3.25652408, -0.678201& +&508], [10.485986679, -4.754707433, 0.550509236], [7.515085479, -4.754707433, 0.550509236], [11.727430176, -0.542362736, & +&0.550509236], [11.727430176, -3.513263937, 0.550509236], [6.273641982, -3.513263937, 0.550509236], [10.485986679, -2.027& +&813336, 3.277403333], [7.515085479, -2.027813336, 3.277403333], [10.485986679, -2.027813336, -2.176384861], [11.72743017& +&6, -2.027813336, 2.035959836], [11.727430176, -2.027813336, -0.934941364], [9.000536079, -0.542362736, 3.277403333], [9.& +&000536079, -3.513263937, 3.277403333], [9.000536079, -3.513263937, -2.176384861], [9.000536079, -4.754707433, 2.03595983& +&6], [9.000536079, -4.754707433, -0.934941364], [1.141919943, 4.943562247, 0.459235163], [1.141919943, 0.712315198, 4.690& +&482212], [1.141919943, 0.712315198, -3.772011887], [3.584831566, 3.155226821, 2.902146786], [-1.30099168, 3.155226821, 2& +&.902146786], [3.584831566, -1.730596425, 2.902146786], [3.584831566, 3.155226821, -1.98367646], [-1.30099168, 3.15522682& +&1, -1.98367646], [1.925189929, 1.495585184, 4.542913388], [0.358649957, 1.495585184, 4.542913388], [1.925189929, -0.0709& +&54788, 4.542913388], [0.358649957, -0.070954788, 4.542913388], [1.925189929, 1.495585184, -3.624443063], [0.358649957, 1& +&.495585184, -3.624443063], [1.925189929, -0.070954788, -3.624443063], [0.358649957, -0.070954788, -3.624443063], [1.9251& +&89929, 4.795993424, 1.242505148], [0.358649957, 4.795993424, 1.242505148], [1.925189929, -3.371363028, 1.242505148], [1.& +&925189929, 4.795993424, -0.324034823], [0.358649957, 4.795993424, -0.324034823], [-1.779422081, 3.633657222, 1.373003816& +&], [-1.779422081, 3.633657222, -0.454533491], [4.063261967, 1.626083852, 3.380577186], [-1.779422081, 1.626083852, 3.380& +&577186], [2.055688597, 3.633657222, 3.380577186], [0.228151289, 3.633657222, 3.380577186], [2.055688597, -2.209026826, 3& +&.380577186], [0.228151289, -2.209026826, 3.380577186], [2.055688597, 3.633657222, -2.462106861], [0.228151289, 3.6336572& +&22, -2.462106861], [2.816179858, 2.386575113, 3.9659657], [-0.532339972, 2.386575113, 3.9659657], [2.816179858, -0.96194& +&4717, 3.9659657], [-0.532339972, -0.961944717, 3.9659657], [2.816179858, 2.386575113, -3.047495375], [-0.532339972, 2.38& +&6575113, -3.047495375], [2.816179858, 4.219045736, 2.133495078], [-0.532339972, 4.219045736, 2.133495078], [2.816179858,& +& 4.219045736, -1.215024753], [-0.532339972, 4.219045736, -1.215024753], [3.166017485, 4.428022497, 0.459235163], [-0.882& +&177599, 4.428022497, 0.459235163], [3.166017485, 0.712315198, 4.174942462], [-0.882177599, 0.712315198, 4.174942462], [-& +&0.882177599, 0.712315198, -3.256472137], [1.141919943, 2.73641274, 4.174942462], [1.141919943, -1.311782344, 4.174942462& +&], [1.141919943, 2.73641274, -3.256472137], [1.141919943, -1.311782344, -3.256472137], [1.141919943, 4.428022497, 2.4833& +&32704], [1.141919943, -3.003392101, 2.483332704], [1.141919943, 4.428022497, -1.564862379], [-1.132084095, -5.18155233, & +&-0.176899393], [-1.132084095, -0.950305281, 4.054347656], [-1.132084095, -0.950305281, -4.408146443], [1.310827528, -3.3& +&93216904, 2.26601223], [-3.574995718, -3.393216904, 2.26601223], [1.310827528, -3.393216904, -2.619811016], [-3.57499571& +&8, -3.393216904, -2.619811016], [-0.34881411, -0.167035295, 3.906778832], [-1.915354081, -0.167035295, 3.906778832], [-0& +&.34881411, -1.733575267, 3.906778832], [-1.915354081, -1.733575267, 3.906778832], [-0.34881411, -0.167035295, -4.2605776& +&19], [-1.915354081, -0.167035295, -4.260577619], [-0.34881411, -1.733575267, -4.260577619], [-1.915354081, -1.733575267,& +& -4.260577619], [-0.34881411, -5.033983506, 0.606370592], [-1.915354081, -5.033983506, 0.606370592], [-0.34881411, -5.03& +&3983506, -0.960169379], [-1.915354081, -5.033983506, -0.960169379], [1.789257928, -3.871647305, 0.736869261], [1.7892579& +&28, -3.871647305, -1.090668047], [1.789257928, -1.864073935, -3.098241417], [-0.218315441, -3.871647305, 2.74444263], [-& +&2.045852749, -3.871647305, 2.74444263], [-0.218315441, 1.971036743, -3.098241417], [-2.045852749, 1.971036743, -3.098241& +&417], [-0.218315441, -3.871647305, -3.098241417], [-2.045852749, -3.871647305, -3.098241417], [0.54217582, -2.624565196,& +& 3.329831144], [-2.806344011, -2.624565196, 3.329831144], [0.54217582, 0.723954635, -3.683629931], [-2.806344011, 0.7239& +&54635, -3.683629931], [0.54217582, -2.624565196, -3.683629931], [-2.806344011, -2.624565196, -3.683629931], [0.54217582,& +& -4.457035819, 1.497360522], [-2.806344011, -4.457035819, 1.497360522], [0.54217582, -4.457035819, -1.851159309], [-2.80& +&6344011, -4.457035819, -1.851159309], [0.892013446, -4.66601258, -0.176899393], [-3.156181637, -4.66601258, -0.176899393& +&], [0.892013446, -0.950305281, 3.538807906], [0.892013446, -0.950305281, -3.892606693], [-3.156181637, -0.950305281, -3.& +&892606693], [-1.132084095, 1.073792261, 3.538807906], [-1.132084095, -2.974402822, 3.538807906], [-1.132084095, 1.073792& +&261, -3.892606693], [-1.132084095, -2.974402822, -3.892606693], [-1.132084095, -4.66601258, 1.847198148], [-1.132084095,& +& 2.765402019, -2.200996935], [-1.132084095, -4.66601258, -2.200996935], [3.671693057, -4.692043051, -0.28910563], [3.671& +&693057, -0.460796002, 3.942141419], [3.671693057, -0.460796002, -4.52035268], [6.11460468, -2.903707625, 2.153805993], [& +&1.228781434, -2.903707625, 2.153805993], [1.228781434, 1.982115621, -2.732017253], [6.11460468, -2.903707625, -2.7320172& +&53], [1.228781434, -2.903707625, -2.732017253], [4.454963043, 0.322473984, 3.794572596], [2.888423071, 0.322473984, 3.79& +&4572596], [4.454963043, -1.244065987, 3.794572596], [2.888423071, -1.244065987, 3.794572596], [4.454963043, 0.322473984,& +& -4.372783856], [2.888423071, 0.322473984, -4.372783856], [4.454963043, -1.244065987, -4.372783856], [2.888423071, -1.24& +&4065987, -4.372783856], [4.454963043, -4.544474227, 0.494164356], [2.888423071, -4.544474227, 0.494164356], [2.888423071& +&, 3.622882224, -1.072375616], [4.454963043, -4.544474227, -1.072375616], [2.888423071, -4.544474227, -1.072375616], [6.5& +&93035081, -3.382138025, 0.624663024], [6.593035081, -3.382138025, -1.202874284], [6.593035081, -1.374564656, 2.632236394& +&], [6.593035081, -1.374564656, -3.210447654], [4.585461711, -3.382138025, 2.632236394], [2.757924403, -3.382138025, 2.63& +&2236394], [4.585461711, 2.460546022, -3.210447654], [2.757924403, 2.460546022, -3.210447654], [4.585461711, -3.382138025& +&, -3.210447654], [2.757924403, -3.382138025, -3.210447654], [5.345952972, -2.135055917, 3.217624908], [1.997433142, -2.1& +&35055917, 3.217624908], [5.345952972, 1.213463914, -3.795836168], [1.997433142, 1.213463914, -3.795836168], [5.345952972& +&, -2.135055917, -3.795836168], [1.997433142, -2.135055917, -3.795836168], [5.345952972, -3.967526539, 1.385154285], [1.9& +&97433142, -3.967526539, 1.385154285], [5.345952972, -3.967526539, -1.963365545], [1.997433142, -3.967526539, -1.96336554& +&5], [5.695790599, -4.176503301, -0.28910563], [1.647595515, -4.176503301, -0.28910563], [5.695790599, -0.460796002, 3.42& +&6601669], [5.695790599, -0.460796002, -4.00481293], [1.647595515, -0.460796002, -4.00481293], [3.671693057, 1.56330154, & +&3.426601669], [3.671693057, -2.484893543, 3.426601669], [3.671693057, 1.56330154, -4.00481293], [3.671693057, -2.4848935& +&43, -4.00481293], [3.671693057, -4.176503301, 1.734991912], [3.671693057, 3.254911298, -2.313203172], [3.671693057, -4.1& +&76503301, -2.313203172], [-3.652564882, 4.567093167, 0.400798155], [-3.652564882, 0.335846117, 4.632045204], [-3.6525648& +&82, 0.335846117, -3.830448894], [-1.209653259, 2.77875774, 2.843709778], [-6.095476505, 2.77875774, 2.843709778], [-1.20& +&9653259, 2.77875774, -2.042113468], [-6.095476505, 2.77875774, -2.042113468], [-2.869294896, 1.119116103, 4.484476381], & +&[-4.435834868, 1.119116103, 4.484476381], [-2.869294896, -0.447423869, 4.484476381], [-4.435834868, -0.447423869, 4.4844& +&76381], [-2.869294896, 1.119116103, -3.682880071], [-4.435834868, 1.119116103, -3.682880071], [-2.869294896, -0.44742386& +&9, -3.682880071], [-4.435834868, -0.447423869, -3.682880071], [-2.869294896, 4.419524343, 1.184068141], [-4.435834868, 4& +&.419524343, 1.184068141], [-2.869294896, 4.419524343, -0.382471831], [-4.435834868, 4.419524343, -0.382471831], [-6.5739& +&06906, 3.257188141, 1.314566809], [-6.573906906, 3.257188141, -0.512970499], [-6.573906906, 1.249614771, 3.322140179], [& +&-2.738796228, 3.257188141, 3.322140179], [-4.566333536, 3.257188141, 3.322140179], [-2.738796228, -2.585495907, 3.322140& +&179], [-4.566333536, -2.585495907, 3.322140179], [-2.738796228, 3.257188141, -2.520543869], [-4.566333536, 3.257188141, & +&-2.520543869], [-1.978304967, 2.010106033, 3.907528693], [-5.326824797, 2.010106033, 3.907528693], [-1.978304967, -1.338& +&413798, 3.907528693], [-5.326824797, -1.338413798, 3.907528693], [-1.978304967, 2.010106033, -3.105932383], [-5.32682479& +&7, 2.010106033, -3.105932383], [-1.978304967, 3.842576655, 2.07505807], [-5.326824797, 3.842576655, 2.07505807], [-1.978& +&304967, 3.842576655, -1.27346176], [-5.326824797, 3.842576655, -1.27346176], [-1.62846734, 4.051553417, 0.400798155], [-& +&5.676662424, 4.051553417, 0.400798155], [-1.62846734, 0.335846117, 4.116505454], [-5.676662424, 0.335846117, 4.116505454& +&], [-5.676662424, 0.335846117, -3.314909144], [-3.652564882, 2.359943659, 4.116505454], [-3.652564882, -1.688251424, 4.1& +&16505454], [-3.652564882, 2.359943659, -3.314909144], [-3.652564882, -1.688251424, -3.314909144], [-3.652564882, 4.05155& +&3417, 2.424895697], [-3.652564882, -3.379861182, 2.424895697], [-3.652564882, 4.051553417, -1.623299387], [5.902452699, & +&5.503611395, 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4.244354226], [& +&-6.606156515, 0.608942569, 3.330277678], [-10.621788238, 0.608942569, 3.330277678], [-8.613972376, 1.702681882, 4.244354& +&226], [-8.613972376, -0.484796745, 4.244354226], [-8.613972376, 2.61675843, 3.330277678], [-8.613972376, -1.398873293, 3& +&.330277678] /), shape(sxyz_fluoroctane_xtb),order=(/2,1/)) +real(wp), parameter, dimension(1212) :: sarea_fluoroctane_xtb = (/ 0.129898802, 0.129898802, 0.129898802, 0.332315799, 0& +&.332315799, 0.332315799, 0.332315799, 0.332315799, 0.278636224, 0.278636224, 0.278636224, 0.278636224, 0.278636224, 0.27& +&8636224, 0.278636224, 0.278636224, 0.278636224, 0.278636224, 0.278636224, 0.278636224, 0.278636224, 0.278636224, 0.33737& +&4212, 0.337374212, 0.337374212, 0.337374212, 0.337374212, 0.337374212, 0.337374212, 0.337374212, 0.337374212, 0.33737421& +&2, 0.337374212, 0.337374212, 0.337374212, 0.337374212, 0.337374212, 0.325588339, 0.325588339, 0.325588339, 0.325588339, & +&0.325588339, 0.325588339, 0.325588339, 0.325588339, 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0.000584388, 0.001348428, 0.001271066, 4e-09, 0.000112409, 8.5401e-05, 0.001106842, 0.0010473& +&6, 0.001337798, 0.001362652, 0.00131588, 0.001293928, 0.001232366, 0.001081683, 0.000546646, 0.000407529, 0.000814358, 0& +&.000659782, 0.001336953, 0.001334312, 1.548e-06, 2.42e-07, 0.001343815, 0.001320309, 0.001387882, 0.001363363, 0.0006631& +&63, 0.000545615, 0.000753787, 0.000555473, 0.001387753, 0.001357047, 0.000300442, 0.000162923, 0.000492528, 0.000361808,& +& 0.001348303, 0.001269871, 0.000588991, 0.003414884, 0.002760049, 3.2e-08, 0.003684262, 0.003157887, 0.001086725, 1.186e& +&-06, 0.003566394, 0.001668796, 0.003128017, 0.000880643, 0.003389145, 0.002790393, 0.003443145, 0.002207688, 0.003860714& +&, 0.00369449, 0.003305497, 0.001675829, 0.001511303, 4.009e-06, 0.003184888, 0.00073131, 0.001050054, 0.00315372, 7.47e-& +&07, 0.000420145, 0.003746002, 0.003347582, 0.003507209, 0.000956697, 0.003474087, 6.7715e-05, 0.00363484, 0.003518316, 0& +&.000249945, 0.001768508, 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0.001793822, 0.000854135, 0.001778292, 0.001726794, 0.000382912, 0.001794613, 0.001167068, & +&0.001159948, 0.001808952, 0.000662179, 0.000289743, 0.001298874, 0.001803549, 0.000968176, 2e-09, 0.001742479, 0.0018554& +&51, 0.001492724, 0.00161435, 0.000168428, 0.000240962, 0.001647982, 0.00170334, 0.001729374, 0.001778517, 8.0128e-05, 0.& +&000402763, 0.000820968, 0.001437916, 0.001746788, 0.000801327, 0.001263255, 2.207e-06, 2.39e-07, 0.00177993, 0.001765768& +&, 0.001732596, 0.001853982, 0.000577978, 0.000814204, 0.001747032, 0.001794746, 0.00070851, 0.00125974, 0.001629333, 0.0& +&01786643, 9.0646e-05, 0.000574704, 0.000503958, 0.000810171, 7.5578e-05, 0.001788609, 0.000673174, 0.001697942, 9.018e-0& +&6, 0.001770836, 0.001455616, 0.001753394, 0.00012464, 0.000567111, 0.001762772, 0.001746456, 0.001756231, 0.001753496, 0& +&.000357114, 0.000476978, 5.704e-05, 6e-09, 9.4315e-05, 0.000491013, 0.001458248, 0.001735762, 0.000997374, 0.001506818, & +&0.001803021, 0.00177779, 0.000630466, 0.000808076, 0.001739197, 0.001737505, 0.001463608, 0.001677255, 0.001077095, 0.00& +&1350522, 0.000364416, 0.001043535, 0.000152097, 1.3223e-05, 0.001724158, 0.001721779, 0.000230765, 0.000943855, 0.001755& +&204, 0.001631522, 0.001582219, 2.59e-06 /) +real(wp), parameter, dimension(1212) :: spot_fluoroctane_xtb = (/ -0.079416242, -0.100717301, -0.089054659, -0.05991071,& +& -0.101056765, -0.094788743, -0.085900303, -0.076458907, -0.084017582, -0.081016903, -0.094689831, -0.0925174, -0.049590& +&319, -0.041804719, -0.102802669, -0.100977124, -0.098963195, -0.096940548, -0.074898946, -0.088747965, -0.066032902, -0.& +&08273969, -0.100165071, -0.091918478, -0.095190831, -0.085937687, -0.081713788, -0.07095471, -0.094849652, -0.08641154, & +&-0.070332031, -0.053807077, -0.05244911, -0.102680285, -0.100593286, -0.084606273, -0.081136965, -0.074985823, -0.066672& +&296, -0.099054957, -0.094813884, -0.071429283, -0.061995921, -0.103262142, -0.099282891, -0.094470886, -0.089429849, -0.& +&067969497, -0.096376365, -0.085378368, -0.085188649, -0.071285565, -0.100672752, -0.095368502, -0.049811353, -0.09379799& +&7, -0.080611153, -0.090392905, -0.083931609, -0.04577873, -0.086873317, -0.067459249, -0.068409121, -0.099346818, -0.069& +&253027, -0.103128638, -0.092128529, 0.024288695, 0.009383436, 0.013706507, 0.023803194, 0.009696419, -0.012701162, 0.038& +&889013, 0.014291245, 0.012974725, 0.011748204, 0.004008768, 0.004418027, 0.018459279, 0.012587037, 0.017634012, 0.011115& +&933, 0.023967289, 0.019080539, -0.006805753, 0.029554296, 0.024224289, 0.010016406, 0.014369228, 0.019602514, 0.00688274& +&7, 0.018213465, 0.014262182, -0.008084085, -0.004710922, 0.028312345, 0.021992581, 0.016604608, 0.011082795, -0.00454273& +&9, -0.001620479, 0.025653773, 0.012757375, 0.023934647, 0.013770641, 0.035524044, 0.021210927, 0.034012763, 0.016593466,& +& 0.007186102, 0.005356859, 0.007231325, 0.015636672, -0.002326652, 0.019960786, 0.011327098, 0.017959279, -0.006589336, & 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0.002725243, 0.000538572, 0.006299458, 0.00498514, 0.006767898, 0.006187376, 0.007379274,& +& 0.006870827, 0.004636818, 0.004404546, 0.003914284, 0.002665266, 0.005422658, 0.002928362, 0.006570827, 0.004449501, 0.& +&003397341, 0.002603644, 0.006773668, 0.006345534, 0.0056803, 0.004323889, 0.007254936, 0.006248899, 0.005543904, 0.00489& +&6086, 0.004797973, 0.002504477, 0.003018501, 0.002415582, 0.007021784, 0.005527599, 0.004420189, 0.001144643, 0.00528465& +&5, 0.00714461, -0.000233427, 0.005871877, 0.003758779, -0.000928466, 0.001751081, 0.001976835, 0.000723234, -0.002926201& +&, -0.002929147, 0.000298596, 0.000387912, 0.003620676, 0.003716772, 0.003504351, 0.003571367, 0.001930835, 0.002088493, & +&0.001504087, 0.001595808, -0.000948584, -0.000753086, 0.002762598, 0.002890896, 0.00229003, 0.002220505, 0.001202249, 0.& +&001404471, 0.00303375, 0.003229121, 0.002687874, 0.002744818, -0.000168329, -0.000121656, 0.002964008, 0.003132187, -0.0& +&00257484, -0.000264491, -0.001932238, 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0.049883921, 0.020248086, 0.033397722, 0.039213283, 0.043464941, 0.0359612& +&8, 0.045063394, 0.051112664, 0.030216131, 0.063866575, 0.010089347, 0.00728739, 0.002739168, 0.001423706, 0.005256444, 0& +&.004704079, 0.006746445, 0.00284509, 0.003836378, 0.000229096, 0.003869655, 0.001122072, 0.004493273, 0.006549567, 0.007& +&209036, 0.00703961, 0.007618409, 0.006563735, 0.007073722, 0.004194985, 0.005196029, 0.006230409, 0.006910878, 0.0024782& +&09, 0.000936921, 0.004897536, 0.00320024, 0.004115098, 0.005683738, 0.004773024, 0.005918666, 0.004925289, 0.006629863, & +&0.006260842, 0.00752013, 0.005961692, 0.005662747, 0.007431731, 0.005529048, 0.006112991, 0.007282151, 0.002882205, 0.00& +&1304566, 0.003309484, 0.00922209, 0.005150094, 0.005131765, 0.007500063, 0.008876456, 0.006155729, 0.006967015, 0.002375& +&816, 0.003840894, 0.008293378, 0.008648624, 0.009418017, 0.009627932, 0.005841419, 0.004870783, 0.00734305, 0.007123611,& +& 0.008632391, 0.003723744, 0.007305287, 0.004272802, 0.005170868, 0.009041039, 0.009410173, 0.007026194, 0.008297265, 0.& +&006064695, 0.007399183, 0.009038642, 0.009570305, 0.004271422, 0.007681108, 0.008042814, 0.008891514, 0.002922491, 0.006& +&913031, 0.002847119, 0.005994806, 0.005617889, 0.008403339, 0.006946222, 0.009772079, 0.004409241, 0.006589952, 0.005071& +&646, 0.007299202, -0.002076176, 0.003757123, 0.006684609, 0.007335232, 0.005325518, 0.006210867, 0.004966505, 0.00588408& +&6, 0.004635348, 0.003693876, 0.001763469, 0.005905326, 0.003905383, 0.007038522, 0.001195245, 0.005882011, 0.006948408, & +&0.007619261, 0.000820092, 0.002753746, 0.006338721, 0.007662025, 0.002764962, 0.005332343, 0.005274332, 0.006898625, 0.0& +&01460914, 0.006266545, 0.004068291, 0.004938139, 0.004793732, 0.006943014, -0.00082642, 0.005770228, 0.007523809, 0.0041& +&77972, 0.006837421, -0.001352727 /) diff --git a/DB/xtb/heptane.fh b/DB/xtb/heptane.fh new file mode 100644 index 0000000..c5d4439 --- /dev/null +++ b/DB/xtb/heptane.fh @@ -0,0 +1,770 @@ +!>COSMO file for heptane from xtb +real(wp), parameter :: area_heptane_xtb = 349.205822969457, volume_heptane_xtb = 0, energy_heptane_xtb = -23.1630893888 +integer, parameter, dimension(23) :: aid_heptane_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18,& +& 19, 20, 21, 22, 23 /) +real(wp), parameter, dimension(23,3) :: axyz_heptane_xtb = reshape(btoa*(/ [0.00051740459724, -0.97781002635649, -0.0109& +&3535752804], [-2.4121946608024, 0.60943006329311, 0.00648675377428], [2.41131790031139, 0.61250219738217, 0.005121350072& +&09], [-4.82467672914626, -0.97964996151382, -0.00382539169223], [4.82600565112972, -0.97339871772206, -0.01202950162958]& +&, [-7.22238055750108, 0.62979420587131, 0.01019436288918], [7.22168361339257, 0.6391681825045, 0.00102937365883], [0.001& +&71027418594, -2.24188917518023, 1.63940178537363], [0.00076009867393, -2.20682668631671, -1.68754391853651], [-2.4175429& +&3926587, 1.87117194701209, -1.64589408577354], [-2.41266300192842, 1.84198733310464, 1.680778784069], [2.41301304323461,& +& 1.842189039672, 1.68149485774467], [2.41224750700561, 1.87714054969911, -1.64504077991965], [-4.82183298634087, -2.2120& +&1468975451, -1.67542167773135], [-4.81934642286987, -2.23729484676889, 1.64879502367524], [4.82499099896678, -2.23407334& +&738014, 1.63827735233973], [4.82210608640091, -2.20278061949527, -1.68579337604818], [-8.92638690659824, -0.545065889249& +&63, 0.00457069218336], [-7.29444874086179, 1.86176231071246, -1.6540337584964], [-7.29005572567396, 1.83922619468303, 1.& +&69106510317927], [7.28870143067556, 1.87522823284889, -1.66036337020558], [7.29121832827852, 1.8446459708189, 1.68465267& +&125583], [8.9272563341361, -0.53344226786441, -0.01098689265413] /), shape(axyz_heptane_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(23) :: aelement_heptane_xtb = (/ 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'h', 'h', 'h'& +&, 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(1048) :: sid_heptane_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & +&1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, & +&2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & +&2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, & +&3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, & +&4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, & +&5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, & +&5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, & +&6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, & +&6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, & +&7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, & +&7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, & +&8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, & +&9, 9, 9, 9, 9, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 1& +&0, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 1& +&1, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 1& +&2, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 13, 13, 13, 13, 13, 1& +&3, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 1& +&3, 13, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 1& +&4, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 1& +&5, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 1& +&6, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 17, 17, 17, 1& +&7, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 1& +&7, 17, 17, 17, 17, 17, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 1& +&8, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 1& +&9, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 20, 20, 20, 2& +&0, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 2& +&0, 20, 20, 20, 20, 20, 20, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 2& +&1, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 2& +&2, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 23, 23, 23, 23, 2& +&3, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 2& +&3, 23, 23, 23, 23, 23, 23 /) +real(wp), parameter, dimension(1048,3) :: sxyz_heptane_xtb = reshape(btoa*(/ [0.000517405, -5.209057076, -0.010935358], & +&[0.000517405, -0.977810026, 4.220311692], [0.000517405, -0.977810026, -4.242182407], [2.443429028, -3.420721649, 2.43197& +&6265], [-2.442394218, -3.420721649, 2.431976265], [2.443429028, -3.420721649, -2.453846981], [-2.442394218, -3.420721649& +&, -2.453846981], [0.78378739, -0.194540041, 4.072742868], [-0.782752581, -0.194540041, 4.072742868], [0.78378739, -1.761& +&080012, 4.072742868], [-0.782752581, -1.761080012, 4.072742868], [0.78378739, -0.194540041, -4.094613583], [-0.782752581& +&, -0.194540041, -4.094613583], [0.78378739, -1.761080012, -4.094613583], [-0.782752581, -1.761080012, -4.094613583], [0.& +&78378739, -5.061488252, 0.772334628], [-0.782752581, -5.061488252, 0.772334628], [0.78378739, -5.061488252, -0.794205343& +&], [-0.782752581, -5.061488252, -0.794205343], [2.921859428, -3.89915205, 0.902833296], [-2.920824619, -3.89915205, 0.90& +&2833296], [2.921859428, -3.89915205, -0.924704011], [-2.920824619, -3.89915205, -0.924704011], [0.914286059, -3.89915205& +&, 2.910406666], [-0.913251249, -3.89915205, 2.910406666], [0.914286059, -3.89915205, -2.932277381], [-0.913251249, -3.89& +&915205, -2.932277381], [1.67477732, 0.696449889, 3.49579518], [-1.673742511, 0.696449889, 3.49579518], [1.67477732, -2.6& +&52069942, 3.49579518], [-1.673742511, -2.652069942, 3.49579518], [1.67477732, 0.696449889, -3.517665895], [-1.673742511,& +& 0.696449889, -3.517665895], [1.67477732, -2.652069942, -3.517665895], [-1.673742511, -2.652069942, -3.517665895], [1.67& +&477732, -4.484540564, 1.663324558], [-1.673742511, -4.484540564, 1.663324558], [1.67477732, -4.484540564, -1.685195273],& +& [-1.673742511, -4.484540564, -1.685195273], [2.024614946, -4.693517326, -0.010935358], [-2.023580137, -4.693517326, -0.& +&010935358], [2.024614946, -0.977810026, 3.704771942], [-2.023580137, -0.977810026, 3.704771942], [2.024614946, -0.977810& +&026, -3.726642657], [-2.023580137, -0.977810026, -3.726642657], [0.000517405, 1.046287515, 3.704771942], [0.000517405, -& +&3.001907568, 3.704771942], [0.000517405, 1.046287515, -3.726642657], [0.000517405, -3.001907568, -3.726642657], [0.00051& +&7405, -4.693517326, 2.013162184], [0.000517405, 2.737897273, -2.035032899], [0.000517405, -4.693517326, -2.035032899], [& +&-2.412194661, 4.840677113, 0.006486754], [-2.412194661, 0.609430063, 4.237733803], [-2.412194661, 0.609430063, -4.224760& +&296], [0.030716962, 3.052341686, 2.449398377], [-4.855106284, 3.052341686, 2.449398377], [0.030716962, 3.052341686, -2.4& +&36424869], [-4.855106284, 3.052341686, -2.436424869], [-1.628924675, 1.392700049, 4.09016498], [-3.195464647, 1.39270004& +&9, 4.09016498], [-1.628924675, -0.173839923, 4.09016498], [-3.195464647, -0.173839923, 4.09016498], [-1.628924675, 1.392& +&700049, -4.077191472], [-3.195464647, 1.392700049, -4.077191472], [-1.628924675, -0.173839923, -4.077191472], [-3.195464& +&647, -0.173839923, -4.077191472], [-1.628924675, 4.693108289, 0.78975674], [-3.195464647, 4.693108289, 0.78975674], [-1.& +&628924675, 4.693108289, -0.776783232], [-3.195464647, 4.693108289, -0.776783232], [0.509147363, 3.530772087, 0.920255408& +&], [-5.333536685, 3.530772087, 0.920255408], [0.509147363, 3.530772087, -0.9072819], [-5.333536685, 3.530772087, -0.9072& +&819], [-1.498426007, 3.530772087, 2.927828778], [-3.325963315, 3.530772087, 2.927828778], [-1.498426007, 3.530772087, -2& +&.91485527], [-3.325963315, 3.530772087, -2.91485527], [-0.737934745, 2.283689979, 3.513217292], [-4.086454576, 2.2836899& +&79, 3.513217292], [-0.737934745, -1.064829852, 3.513217292], [-4.086454576, -1.064829852, 3.513217292], [-0.737934745, 2& +&.283689979, -3.500243784], [-4.086454576, 2.283689979, -3.500243784], [-0.737934745, -1.064829852, -3.500243784], [-4.08& +&6454576, -1.064829852, -3.500243784], [-0.737934745, 4.116160601, 1.680746669], [-4.086454576, 4.116160601, 1.680746669]& +&, [-0.737934745, 4.116160601, -1.667773162], [-4.086454576, 4.116160601, -1.667773162], [-0.388097119, 4.325137363, 0.00& +&6486754], [-4.436292203, 4.325137363, 0.006486754], [-0.388097119, 0.609430063, 3.722194053], [-4.436292203, 0.609430063& +&, 3.722194053], [-0.388097119, 0.609430063, -3.709220546], [-4.436292203, 0.609430063, -3.709220546], [-2.412194661, 2.6& +&33527605, 3.722194053], [-2.412194661, -1.414667478, 3.722194053], [-2.412194661, 2.633527605, -3.709220546], [-2.412194& +&661, -1.414667478, -3.709220546], [-2.412194661, 4.325137363, 2.030584295], [-2.412194661, 4.325137363, -2.017610788], [& +&2.4113179, 4.843749247, 0.00512135], [2.4113179, 0.612502197, 4.2363684], [2.4113179, 0.612502197, -4.226125699], [4.854& +&229523, 3.05541382, 2.448032973], [-0.031593723, 3.05541382, 2.448032973], [4.854229523, 3.05541382, -2.437790273], [-0.& +&031593723, 3.05541382, -2.437790273], [3.194587886, 1.395772183, 4.088799576], [1.628047914, 1.395772183, 4.088799576], & +&[3.194587886, -0.170767788, 4.088799576], [1.628047914, -0.170767788, 4.088799576], [3.194587886, 1.395772183, -4.078556& +&876], [1.628047914, 1.395772183, -4.078556876], [3.194587886, -0.170767788, -4.078556876], [1.628047914, -0.170767788, -& +&4.078556876], [3.194587886, 4.696180423, 0.788391336], [1.628047914, 4.696180423, 0.788391336], [3.194587886, 4.69618042& +&3, -0.778148636], [1.628047914, 4.696180423, -0.778148636], [5.332659924, 3.533844221, 0.918890004], [-0.510024124, 3.53& +&3844221, 0.918890004], [5.332659924, 3.533844221, -0.908647304], [-0.510024124, 3.533844221, -0.908647304], [3.325086554& +&, 3.533844221, 2.926463374], [1.497549246, 3.533844221, 2.926463374], [3.325086554, 3.533844221, -2.916220674], [1.49754& +&9246, 3.533844221, -2.916220674], [4.085577816, 2.286762113, 3.511851888], [0.737057985, 2.286762113, 3.511851888], [4.0& +&85577816, -1.061757718, 3.511851888], [0.737057985, -1.061757718, 3.511851888], [4.085577816, 2.286762113, -3.501609188]& +&, [0.737057985, 2.286762113, -3.501609188], [4.085577816, -1.061757718, -3.501609188], [0.737057985, -1.061757718, -3.50& +&1609188], [4.085577816, 4.119232735, 1.679381265], [0.737057985, 4.119232735, 1.679381265], [4.085577816, 4.119232735, -& +&1.669138565], [0.737057985, 4.119232735, -1.669138565], [4.435415442, 4.328209497, 0.00512135], [0.387220359, 4.32820949& +&7, 0.00512135], [4.435415442, 0.612502197, 3.720828649], [0.387220359, 0.612502197, 3.720828649], [4.435415442, 0.612502& +&197, -3.710585949], [0.387220359, 0.612502197, -3.710585949], [2.4113179, 2.636599739, 3.720828649], [2.4113179, -1.4115& +&95344, 3.720828649], [2.4113179, 2.636599739, -3.710585949], [2.4113179, -1.411595344, -3.710585949], [2.4113179, 4.3282& +&09497, 2.029218892], [2.4113179, -3.103205102, 2.029218892], [2.4113179, 4.328209497, -2.018976192], [-4.824676729, -5.2& +&10897011, -0.003825392], [-4.824676729, -0.979649962, 4.227421658], [-4.824676729, -0.979649962, -4.235072441], [-2.3817& +&65106, -3.422561585, 2.439086231], [-7.267588352, -3.422561585, 2.439086231], [-2.381765106, -3.422561585, -2.446737015]& +&, [-7.267588352, 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-0.003959527, 0.002380785, 0.002942976,& +& 0.005456617, 0.000722198, 0.00418823, 0.004195361, -0.000250564, -0.000240191, -0.001578431, 0.002315979, -0.001575667,& +& 0.002318931, 0.00488107, 0.005636294, 0.00488428, 0.005638395, 0.005119071, 0.005121574, 0.003208185, 0.004146596, 0.00& +&3218497, 0.004153872, 0.001715688, 0.001728567, 0.002413213, 0.002423908, 0.003555857, 0.003561679, 0.003567528, 0.00531& +&5034, 0.003577855, 0.005319252, 0.004240442, 0.00357701, 0.005730409, 0.002144652, 0.00215198, 0.004819223, 0.004825294,& +& -0.001446012, -0.00142404, 0.000271771, 0.000281925, 0.002674968, 0.002482118, 0.001768119, 0.004611176, 0.002716233, 0& +&.003721147, 0.000551979, 0.001912913, 0.000927222, 0.00209939, 0.002889075, 0.003782401, 0.001971685, -0.004384298, 0.00& +&1502352, -0.000243526, 0.003765819, -0.000459781, 0.003930609, -0.004873489, 0.00201943, 0.003830972, 0.004750343, 0.002& +&567436, 0.004524078, -0.003257779, 0.000676136, 0.00268605, 0.004504054, -0.001797728, 0.003661169, 0.00036989, 0.003200& +&975, 0.002036949, 4.712e-05, 0.003296563, 0.002543624, 0.004176104, -0.001330786, 0.004226513, 0.002610281, 0.002559696,& +& 0.001782805, 0.004607398, 0.002781406, 0.00377179, 0.000664791, 0.002002223, 0.002841112, 0.003737404, 0.000835894, 0.0& +&02018519, 0.00195441, -0.000282764, 0.003729541, -0.00451656, 0.001416186, -0.000382219, 0.003952178, -0.004693698, 0.00& +&2078035, 0.003839189, 0.004752515, 0.002613389, 0.004547429, -0.003079373, 0.000780184, 0.00266298, 0.004479328, -0.0017& +&73813, 0.003650815, 0.000294137, 0.003141102, 0.001983586, 0.00015245, 0.003350008, 0.002564143, 0.004205415, -0.0011789& +&71, 0.00420776, 0.002691025, 0.002476338, 0.004608936, 0.001785773, 0.003716593, 0.002716621, 0.001900508, 0.00054474, 0& +&.002113391, 0.000951431, 0.003792342, 0.002906584, 0.001957005, 0.001503455, -0.004328672, 0.003764669, -0.000210839, 0.& +&00392161, -0.000443954, 0.002000977, -0.004864621, 0.004753344, 0.00384028, 0.004520764, 0.00257545, 0.00065435, -0.0032& +&67303, 0.00450783, 0.002704277, 0.003653443, -0.001765514, 0.003206697, 0.00040064, 0.002029364, 0.003285538, 5.0703e-05& +&, 0.002528104, 0.004178406, -0.001351497, 0.004236042, 0.002601964, 0.002564912, 0.004607403, 0.00177813, 0.003775262, 0& +&.002784456, 0.002009659, 0.000672182, 0.003731497, 0.002833199, 0.002009416, 0.000824916, 0.001959093, 0.003727208, -0.0& +&00295277, 0.001408524, 0.003955488, -0.000381949, 0.002085071, -0.004687111, 0.004751293, 0.003836536, 0.004549149, 0.00& +&2613443, 0.000790361, -0.003068485, 0.004476281, 0.002655917, 0.003652461, -0.001781982, 0.00313491, 0.000281401, 0.0019& +&82673, 0.003355219, 0.000156943, 0.002569635, 0.004205933, -0.001165989, 0.004203505, 0.005458128, 0.000707038, 0.004172& +&416, 0.004201914, -0.000284733, -0.000212541, 0.002299718, -0.00160586, 0.00231219, -0.001588041, 0.004881169, 0.0056334& +&2, 0.004890561, 0.00564114, 0.005110615, 0.005120533, 0.003197487, 0.004132648, 0.003235406, 0.004165534, 0.001688019, 0& +&.001738618, 0.00238905, 0.002439526, 0.003539348, 0.003562322, 0.003565126, 0.005306582, 0.003591335, 0.005323597, 0.004& +&232922, 0.003583883, 0.005727972, 0.002124826, 0.002172528, 0.004812498, 0.004834528, -0.001489931, -0.001399677, 0.0002& +&41973, 0.000283681 /) diff --git a/DB/xtb/hexadecane.fh b/DB/xtb/hexadecane.fh new file mode 100644 index 0000000..0426954 --- /dev/null +++ b/DB/xtb/hexadecane.fh @@ -0,0 +1,1604 @@ +!>COSMO file for hexadecane from xtb +real(wp), parameter :: area_hexadecane_xtb = 722.4821641421818, volume_hexadecane_xtb = 0, energy_hexadecane_xtb = -51.645192242 +integer, parameter, dimension(50) :: aid_hexadecane_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, & +&18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, & +&48, 49, 50 /) +real(wp), parameter, dimension(50,3) :: axyz_hexadecane_xtb = reshape(btoa*(/ [1.19920354799729, 0.80503926823388, -0.02& +&593938923969], [-1.19908168146598, -0.80433579451995, -0.01501491575562], [3.62424253422293, -0.76377903534985, -0.03033& +&367013759], [-3.62418516243408, 0.76439132938583, -0.00952301985414], [6.02253798216062, 0.84562697197001, -0.0254727651& +&5213], [-6.02226555569692, -0.84532067430739, -0.00194984797333], [8.44769971251788, -0.72300269170171, -0.0237039488395& +&8], [-8.44767043303154, 0.72295103836525, 0.00231610714131], [10.84558007580819, 0.88708783498315, -0.01008265666599], [& +&-10.84556467886242, -0.88718307088945, 0.01074401587296], [13.27096327332699, -0.68055628922535, -0.00160439641364], [-1& +&3.27102051945169, 0.68038451511535, 0.01361707749409], [15.67039791825606, 0.92806195656806, 0.01737579252842], [-15.670& +&43011565691, -0.9283683320864, 0.02698862882259], [18.08098696011688, -0.66211438217788, 0.02873900833858], [-18.0812915& +&0406744, 0.66142724300785, 0.0257796233703], [1.18347304830182, 2.04816213689194, -1.69210670238599], [1.19395024655447,& +& 2.05520599590037, 1.63500637487387], [-1.19424264219677, -2.05398938811116, -1.67634576629339], [-1.1828937984008, -2.0& +&4800191122771, 1.65075399328564], [3.63454672193563, -2.01536557586314, 1.6295272110844], [3.6348365417458, -2.005495774& +&34433, -1.69759505750623], [-3.63024142826531, 2.01201781208821, 1.65333933536677], [-3.63921168998195, 2.01006470583066& +&, -1.67379509981809], [6.00962387603728, 2.09069353552259, 1.63927299853659], [6.01421099081126, 2.09389493498318, -1.68& +&784515077183], [-6.00737981161883, -2.09008809339429, 1.66299335196261], [-6.01561117708643, -2.09385257761282, -1.66412& +&92515841], [8.46361670795721, -1.96324536509807, -1.69198823511847], [8.45305563355227, -1.9759566167697, 1.635127237698& +&02], [-8.45404074312867, 1.9716906179788, 1.66431748001149], [-8.46269759238832, 1.96745763747294, -1.66280016977702], [& +&10.8269386845326, 2.13100457768652, 1.65544949584342], [10.84214678647346, 2.13639445415275, -1.67168481204699], [-10.83& +&835090454775, -2.13675897364227, -1.65063652743065], [-10.83057607112983, -2.13079958978901, 1.67653516939416], [13.2744& +&7136911032, -1.93328734154961, 1.65768481614453], [13.29331860879795, -1.9221177363114, -1.66912593431041], [-13.2784800& +&3970931, 1.93302251147535, 1.67296288489445], [-13.28954423927617, 1.92203693272493, -1.65388792584196], [15.66655353071& +&532, 2.17695352770276, -1.6418979945924], [15.64565607718118, 2.16910059927743, 1.68234611712024], [-15.65180347659112, & +&-2.16568272535812, 1.6948188749408], [-15.66019636683036, -2.18099524175056, -1.62944465137744], [18.14990132134178, -1.& +&88672661240957, 1.69852928728853], [18.17148753517761, -1.87780163400264, -1.64653733140366], [19.77548513180992, 0.5263& +&7870991486, 0.04289384298627], [-18.16555623588917, 1.87370570568263, -1.65228841404169], [-18.15690321125547, 1.8893819& +&5715534, 1.69281776965766], [-19.77564573747933, -0.52731108257816, 0.03579713967426] /), shape(axyz_hexadecane_xtb),ord& +&er=(/2,1/)) +character(len=2), parameter, dimension(50) :: aelement_hexadecane_xtb = (/ 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', & +&'c', 'c', 'c', 'c', 'c', 'c', 'c', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', & +&'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(2182) :: sid_hexadecane_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & +&1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, & +&2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & +&2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, & +&3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, & +&4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, & +&5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, & +&6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, & +&6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, & +&7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, & +&8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, & +&9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, & +&10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, & +&10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 11, 11, 11, 11, 11, 11, 11, 11, 11, & +&11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, & +&11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, & +&12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, & +&12, 12, 12, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, & +&13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 14, & +&14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, & +&14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 15, 15, 15, 15, 15, & +&15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, & +&15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, & +&15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, & +&16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, & +&16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, & +&16, 16, 16, 16, 16, 16, 16, 16, 16, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, & +&17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, & +&18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 19, 19, 19, 19, 19, 19, & +&19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, & +&19, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, & +&20, 20, 20, 20, 20, 20, 20, 20, 20, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, & +&21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, & +&22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 23, 23, 23, 23, 23, 23, & +&23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, & +&23, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, & +&24, 24, 24, 24, 24, 24, 24, 24, 24, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, & +&25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, & +&26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 27, 27, 27, 27, 27, 27, & +&27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, & +&27, 27, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, & +&28, 28, 28, 28, 28, 28, 28, 28, 28, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, & +&29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, & +&30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 31, 31, 31, 31, 31, 31, & +&31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, & +&31, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, & +&32, 32, 32, 32, 32, 32, 32, 32, 32, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, & +&33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, & +&34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 35, 35, 35, 35, 35, 35, & +&35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, & +&35, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, & +&36, 36, 36, 36, 36, 36, 36, 36, 36, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, & +&37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, & +&38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 39, 39, 39, 39, 39, 39, & +&39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, & +&39, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, & +&40, 40, 40, 40, 40, 40, 40, 40, 40, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, & +&41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, & +&42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 43, 43, 43, 43, & +&43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, & +&43, 43, 43, 43, 43, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, & +&44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, & +&45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 46, 46, 46, 46, 46, 46, 46, & +&46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, & +&46, 46, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, & +&47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, & +&48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 49, 49, 49, 49, 49, 49, 49, 49, & +&49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, & +&49, 49, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, & +&50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50 /) +real(wp), parameter, dimension(2182,3) :: sxyz_hexadecane_xtb = reshape(btoa*(/ [1.199203548, 5.036286318, -0.025939389]& +&, [1.199203548, 0.805039268, 4.20530766], [1.199203548, 0.805039268, -4.257186439], [3.642115171, 3.247950891, 2.4169722& +&34], [-1.243708075, 3.247950891, 2.416972234], [3.642115171, 3.247950891, -2.468851012], [-1.243708075, 3.247950891, -2.& +&468851012], [1.982473534, 1.588309254, 4.057738837], [0.415933562, 1.588309254, 4.057738837], [1.982473534, 0.021769282,& +& 4.057738837], [0.415933562, 0.021769282, 4.057738837], [1.982473534, 1.588309254, -4.109617615], [0.415933562, 1.588309& +&254, -4.109617615], [1.982473534, 0.021769282, -4.109617615], [0.415933562, 0.021769282, -4.109617615], [1.982473534, 4.& +&888717494, 0.757330597], [0.415933562, 4.888717494, 0.757330597], [1.982473534, 4.888717494, -0.809209375], [0.415933562& +&, 4.888717494, -0.809209375], [4.120545572, 3.726381292, 0.887829265], [-1.722138476, 3.726381292, 0.887829265], [4.1205& +&45572, 3.726381292, -0.939708043], [-1.722138476, 3.726381292, -0.939708043], [2.112972202, 3.726381292, 2.895402635], [& +&0.285434894, 3.726381292, 2.895402635], [2.112972202, 3.726381292, -2.947281413], [0.285434894, 3.726381292, -2.94728141& +&3], [2.873463463, 2.479299184, 3.480791149], [-0.475056367, 2.479299184, 3.480791149], [2.873463463, -0.869220647, 3.480& +&791149], [-0.475056367, -0.869220647, 3.480791149], [2.873463463, 2.479299184, -3.532669927], [-0.475056367, 2.479299184& +&, -3.532669927], [2.873463463, -0.869220647, -3.532669927], [-0.475056367, -0.869220647, -3.532669927], [2.873463463, 4.& +&311769806, 1.648320526], [-0.475056367, 4.311769806, 1.648320526], [2.873463463, 4.311769806, -1.700199305], [-0.4750563& +&67, 4.311769806, -1.700199305], [3.22330109, 4.520746568, -0.025939389], [-0.824893994, 4.520746568, -0.025939389], [3.2& +&2330109, 0.805039268, 3.68976791], [-0.824893994, 0.805039268, 3.68976791], [3.22330109, 0.805039268, -3.741646689], [-0& +&.824893994, 0.805039268, -3.741646689], [1.199203548, 2.82913681, 3.68976791], [1.199203548, -1.219058273, 3.68976791], & +&[1.199203548, 2.82913681, -3.741646689], [1.199203548, -1.219058273, -3.741646689], [1.199203548, 4.520746568, 1.9981581& +&52], [1.199203548, 4.520746568, -2.050036931], [-1.199081681, -5.035582844, -0.015014916], [-1.199081681, -0.804335795, & +&4.216232134], [-1.199081681, -0.804335795, -4.246261965], [1.243829942, -3.247247418, 2.427896707], [-3.641993304, -3.24& +&7247418, 2.427896707], [1.243829942, -3.247247418, -2.457926539], [-3.641993304, -3.247247418, -2.457926539], [-0.415811& +&696, -0.021065809, 4.06866331], [-1.982351667, -0.021065809, 4.06866331], [-0.415811696, -1.58760578, 4.06866331], [-1.9& +&82351667, -1.58760578, 4.06866331], [-0.415811696, -0.021065809, -4.098693142], [-1.982351667, -0.021065809, -4.09869314& +&2], [-0.415811696, -1.58760578, -4.098693142], [-1.982351667, -1.58760578, -4.098693142], [-0.415811696, -4.88801402, 0.& +&76825507], [-1.982351667, -4.88801402, 0.76825507], [-0.415811696, -4.88801402, -0.798284902], [-1.982351667, -4.8880140& +&2, -0.798284902], [1.722260342, -3.725677818, 0.898753738], [-4.120423705, -3.725677818, 0.898753738], [1.722260342, -3.& +&725677818, -0.92878357], [-4.120423705, -3.725677818, -0.92878357], [-0.285313028, -3.725677818, 2.906327108], [-2.11285& +&0335, -3.725677818, 2.906327108], [-0.285313028, -3.725677818, -2.93635694], [-2.112850335, -3.725677818, -2.93635694], & +&[0.475178234, 0.869924121, 3.491715622], [-2.873341597, 0.869924121, 3.491715622], [0.475178234, -2.47859571, 3.49171562& +&2], [-2.873341597, -2.47859571, 3.491715622], [0.475178234, 0.869924121, -3.521745454], [-2.873341597, 0.869924121, -3.5& +&21745454], [0.475178234, -2.47859571, -3.521745454], [-2.873341597, -2.47859571, -3.521745454], [0.475178234, -4.3110663& +&32, 1.659245], [-2.873341597, -4.311066332, 1.659245], [0.475178234, -4.311066332, -1.689274831], [-2.873341597, -4.3110& +&66332, -1.689274831], [0.82501586, -4.520043094, -0.015014916], [-3.223179223, -4.520043094, -0.015014916], [0.82501586,& +& -0.804335795, 3.700692384], [-3.223179223, -0.804335795, 3.700692384], [0.82501586, -0.804335795, -3.730722215], [-3.22& +&3179223, -0.804335795, -3.730722215], [-1.199081681, 1.219761747, 3.700692384], [-1.199081681, -2.828433336, 3.700692384& +&], [-1.199081681, 1.219761747, -3.730722215], [-1.199081681, -2.828433336, -3.730722215], [-1.199081681, -4.520043094, 2& +&.009082626], [-1.199081681, -4.520043094, -2.039112457], [3.624242534, -4.995026085, -0.03033367], [3.624242534, -0.7637& +&79035, 4.200913379], [3.624242534, -0.763779035, -4.26158072], [6.067154157, -3.206690658, 2.412577953], [1.181330911, -& +&3.206690658, 2.412577953], [6.067154157, -3.206690658, -2.473245293], [1.181330911, -3.206690658, -2.473245293], [4.4075& +&1252, 0.019490951, 4.053344556], [2.840972548, 0.019490951, 4.053344556], [4.40751252, -1.547049021, 4.053344556], [2.84& +&0972548, -1.547049021, 4.053344556], [4.40751252, 0.019490951, -4.114011896], [2.840972548, 0.019490951, -4.114011896], & +&[4.40751252, -1.547049021, -4.114011896], [2.840972548, -1.547049021, -4.114011896], [4.40751252, -4.847457261, 0.752936& +&316], [2.840972548, -4.847457261, 0.752936316], [4.40751252, -4.847457261, -0.813603656], [2.840972548, -4.847457261, -0& +&.813603656], [6.545584558, -3.685121059, 0.883434984], [0.70290051, -3.685121059, 0.883434984], [6.545584558, -3.6851210& +&59, -0.944102324], [0.70290051, -3.685121059, -0.944102324], [4.538011188, -3.685121059, 2.891008354], [2.71047388, -3.6& +&85121059, 2.891008354], [4.538011188, -3.685121059, -2.951675694], [2.71047388, -3.685121059, -2.951675694], [5.29850245& +&, 0.91048088, 3.476396868], [1.949982619, 0.91048088, 3.476396868], [5.29850245, -2.438038951, 3.476396868], [1.94998261& +&9, -2.438038951, 3.476396868], [5.29850245, 0.91048088, -3.537064208], [1.949982619, 0.91048088, -3.537064208], [5.29850& +&245, -2.438038951, -3.537064208], [1.949982619, -2.438038951, -3.537064208], [5.29850245, -4.270509573, 1.643926245], [1& +&.949982619, -4.270509573, 1.643926245], [5.29850245, -4.270509573, -1.704593585], [1.949982619, -4.270509573, -1.7045935& +&85], [5.648340076, -4.479486335, -0.03033367], [1.600144993, -4.479486335, -0.03033367], [5.648340076, -0.763779035, 3.6& +&85373629], [1.600144993, -0.763779035, 3.685373629], [5.648340076, -0.763779035, -3.74604097], [1.600144993, -0.76377903& +&5, -3.74604097], [3.624242534, 1.260318506, 3.685373629], [3.624242534, -2.787876577, 3.685373629], [3.624242534, 1.2603& +&18506, -3.74604097], [3.624242534, -2.787876577, -3.74604097], [3.624242534, -4.479486335, 1.993763872], [3.624242534, -& +&4.479486335, -2.054431212], [-3.624185162, 4.995638379, -0.00952302], [-3.624185162, 0.764391329, 4.22172403], [-3.62418& +&5162, 0.764391329, -4.240770069], [-1.181273539, 3.207302952, 2.433388603], [-6.067096785, 3.207302952, 2.433388603], [-& +&1.181273539, 3.207302952, -2.452434643], [-6.067096785, 3.207302952, -2.452434643], [-2.840915177, 1.547661315, 4.074155& +&206], [-4.407455148, 1.547661315, 4.074155206], [-2.840915177, -0.018878656, 4.074155206], [-4.407455148, -0.018878656, & +&4.074155206], [-2.840915177, 1.547661315, -4.093201246], [-4.407455148, 1.547661315, -4.093201246], [-2.840915177, -0.01& +&8878656, -4.093201246], [-4.407455148, -0.018878656, -4.093201246], [-2.840915177, 4.848069555, 0.773746966], [-4.407455& +&148, 4.848069555, 0.773746966], [-2.840915177, 4.848069555, -0.792793006], [-4.407455148, 4.848069555, -0.792793006], [-& +&0.702843139, 3.685733353, 0.904245634], [-6.545527186, 3.685733353, 0.904245634], [-0.702843139, 3.685733353, -0.9232916& +&74], [-6.545527186, 3.685733353, -0.923291674], [-2.710416509, 3.685733353, 2.911819004], [-4.537953816, 3.685733353, 2.& +&911819004], [-2.710416509, 3.685733353, -2.930865044], [-4.537953816, 3.685733353, -2.930865044], [-1.949925247, 2.43865& +&1245, 3.497207518], [-5.298445078, 2.438651245, 3.497207518], [-1.949925247, -0.909868586, 3.497207518], [-5.298445078, & +&-0.909868586, 3.497207518], [-1.949925247, 2.438651245, -3.516253558], [-5.298445078, 2.438651245, -3.516253558], [-1.94& +&9925247, -0.909868586, -3.516253558], [-5.298445078, -0.909868586, -3.516253558], [-1.949925247, 4.271121867, 1.66473689& +&6], [-5.298445078, 4.271121867, 1.664736896], [-1.949925247, 4.271121867, -1.683782935], [-5.298445078, 4.271121867, -1.& +&683782935], [-1.600087621, 4.480098629, -0.00952302], [-5.648282704, 4.480098629, -0.00952302], [-1.600087621, 0.7643913& +&29, 3.70618428], [-5.648282704, 0.764391329, 3.70618428], [-1.600087621, 0.764391329, -3.725230319], [-5.648282704, 0.76& +&4391329, -3.725230319], [-3.624185162, 2.788488871, 3.70618428], [-3.624185162, -1.259706212, 3.70618428], [-3.624185162& +&, 2.788488871, -3.725230319], [-3.624185162, -1.259706212, -3.725230319], [-3.624185162, 4.480098629, 2.014574522], [-3.& +&624185162, 4.480098629, 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+&[-22.06203814, -0.527311083, 0.03579714], [-19.775645737, -2.813703485, 0.03579714], [-21.095695007, -1.847360352, 1.355& +&846409], [-21.095695007, -1.847360352, -1.28425213], [-20.19889272, -0.950558065, 2.242449401], [-20.19889272, -0.950558& +&065, -2.170855122], [-19.352398755, -2.733963344, 0.459044122], [-20.19889272, -2.733963344, 0.459044122], [-19.35239875& +&5, -2.733963344, -0.387449843], [-20.19889272, -2.733963344, -0.387449843], [-21.982297999, -0.1040641, 0.459044122], [-& +&21.982297999, -0.950558065, 0.459044122], [-21.982297999, -0.1040641, -0.387449843], [-21.982297999, -0.950558065, -0.38& +&7449843], [-21.354219177, -2.105884522, 0.529560251], [-21.354219177, -2.105884522, -0.457965972], [-21.354219177, -0.03& +&3547971, 1.614370579], [-21.354219177, -1.021074194, 1.614370579], [-21.354219177, -0.033547971, -1.5427763], [-21.35421& +&9177, -1.021074194, -1.5427763], [-20.269408849, -2.105884522, 1.614370579], [-20.269408849, -2.105884522, -1.5427763], & +&[-20.680347143, -1.432012488, 1.930690528], [-20.680347143, -1.432012488, -1.859096249], [-20.680347143, -2.422204471, 0& +&.940498545], [-20.680347143, -2.422204471, -0.868904265], [-21.670539126, 0.377390322, 0.940498545], [-21.670539126, -1.& +&432012488, 0.940498545], [-21.670539126, 0.377390322, -0.868904265], [-21.670539126, -1.432012488, -0.868904265], [-20.8& +&69385051, -2.535126944, 0.03579714], [-21.783461599, 0.566428231, 0.03579714], [-21.783461599, -1.621050396, 0.03579714]& +&, [-20.869385051, -0.527311083, 2.043613001], [-20.869385051, -0.527311083, -1.972018722], [-21.783461599, -0.527311083,& +& 1.129536453], [-21.783461599, -0.527311083, -1.057942174], [-19.775645737, -1.621050396, 2.043613001], [-19.775645737, & +&-1.621050396, -1.972018722], [-19.775645737, -2.535126944, 1.129536453], [-19.775645737, -2.535126944, -1.057942174] /),& +& shape(sxyz_hexadecane_xtb),order=(/2,1/)) +real(wp), parameter, dimension(2182) :: sarea_hexadecane_xtb = (/ 0.241185721, 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0.002175903, 0.001963708, 0.001675555, 0.00& +&1563733, -0.000601362, -0.000770689, 0.002993095, 0.002889758, 0.001933965, 0.001754902, 0.00134948, 0.000919175, -0.000& +&639111, -0.001687214, 0.00033812, -7.5493e-05, -0.003413005, -0.004252115, 0.003220429, 0.003148085, 0.002224603, 0.0020& +&49019, -0.003400324, -0.003837165, 0.002928932, 0.002764332, -4.4262e-05, -0.000518107, 0.001864857, 0.001472773, -0.001& +&74495, 4.1231e-05, -0.000341291, -0.004415643, 0.00282264, -0.003566648, 0.003418617, 0.002601298, 0.000750742, 0.001949& +&125, 0.002183343, -0.00076289, -0.000582134, 0.001564694, 0.001684671, 0.002879106, 0.002987325, 0.00174243, 0.001924803& +&, 0.000895783, 0.001353819, -0.001717111, -0.00064279, -0.004267293, -0.003366068, -9.1813e-05, 0.000358749, 0.003141774& +&, 0.003220972, -0.003831903, -0.003360296, 0.00204218, 0.002233408, 0.002751724, 0.002928583, -0.000546362, -2.7609e-05,& +& 0.00145485, 0.001860975, -0.001734086, -0.000346458, 6.3476e-05, -0.00445004, -0.003541703, 0.002823111, 0.003413076, 0& +&.002625925, 0.000692098, 0.001923859, 0.002186083, -0.000848981, -0.000649845, 0.001514534, 0.001646376, 0.001775046, 0.& +&001960824, 0.002892184, 0.003006408, -0.001682701, -0.000577353, 0.000887842, 0.001382167, -0.004410433, -0.003412245, -& +&0.000155206, 0.000345455, 0.003126713, 0.00321462, -0.00397145, -0.003443339, 0.002003349, 0.002215493, 0.002748585, 0.0& +&02940901, -0.000590329, -1.2194e-05, 0.001472819, 0.001896123, -0.001675898, -0.000427296, 2.388e-05, -0.003659267, 0.00& +&279805, 0.003415331, 0.002876197, 0.002785399, 0.004819858, 0.002069093, 0.002220602, 0.00090196, 0.003989056, 0.0030173& +&96, 0.003983357, 0.003111605, 0.002285622, 0.001125776, 0.002164025, 0.003953947, 4.8664e-05, 0.00167636, -0.004150289, & +&0.002286342, -0.004418491, 0.004157386, -0.000100199, 0.004975962, 0.004087963, 0.000994056, -0.00282564, 0.004759065, 0& +&.002868052, 0.004706018, 0.002942508, 0.003860599, -0.001445032, 0.00338588, 0.000607277, 0.002214047, 0.003558607, 0.00& +&040946, 0.002768882, -0.000952342, 0.004433568, 0.004451136, 0.002845936, 0.002768324, 0.004829197, 0.001996596, 0.00222& +&0154, 0.000871783, 0.00398095, 0.002985778, 0.002269534, 0.001079905, 0.003966068, 0.003067326, 0.002228869, 0.001704095& +&, 0.003973189, -6.3813e-05, 0.002321708, -0.004537952, 0.004179254, -0.00018851, 0.004963517, 0.004049739, 0.001017991, & +&-0.002884521, 0.004759646, 0.00281926, 0.004702437, 0.002882928, 0.003893701, -0.001578038, 0.003389116, 0.000524628, 0.& +&002265062, 0.003571367, 0.00034812, 0.002815654, -0.000955848, 0.00441164, 0.004423718, 0.005626368, 0.001076748, 0.0044& +&55296, 0.004399246, 8.7057e-05, -7.514e-05, 0.002641862, -0.001153382, 0.002618715, -0.001190041, 0.005826706, 0.0050500& +&01, 0.005812699, 0.005035078, 0.005359724, 0.005341285, 0.004386604, 0.00342198, 0.004321389, 0.003353014, 0.002058422, & +&0.001965208, 0.00271308, 0.002611678, 0.003851222, 0.003809044, 0.005536353, 0.003741913, 0.005504205, 0.003704781, 0.00& +&4503657, 0.005933943, 0.003716581, 0.002406726, 0.002301184, 0.005019376, 0.004979585, -0.001036895, -0.001208088, 0.000& +&660742, 0.000584267, 0.002838163, 0.00279228, 0.002020292, 0.004826829, 0.003010063, 0.003996138, 0.000907614, 0.0022432& +&58, 0.001069188, 0.002253938, 0.003067711, 0.00396001, 0.002210112, 0.001676979, -4.1144e-05, 0.003960411, -0.000146844,& +& 0.004180235, -0.004464335, 0.002328911, 0.004062294, 0.004967917, 0.00284332, 0.004766057, -0.002825212, 0.001039241, 0& +&.00289399, 0.00469802, -0.001534645, 0.003884096, 0.000528579, 0.003374254, 0.002240591, 0.00038924, 0.00358243, 0.00281& +&0617, 0.004424951, -0.000916157, 0.004426875, 0.002881845, 0.002761046, 0.002042109, 0.004822299, 0.002991906, 0.0039735& +&87, 0.000865618, 0.00219796, 0.003108654, 0.003988046, 0.001133327, 0.002299711, 0.00218512, 2.1321e-05, 0.003967104, -0& +&.004164636, 0.001704361, -0.000145377, 0.004157279, -0.004494804, 0.002281153, 0.00407342, 0.004970669, 0.002841797, 0.0& +&04752526, -0.002885564, 0.000974548, 0.002928493, 0.004709802, -0.001493552, 0.0038713, 0.000599132, 0.003400357, 0.0022& +&40192, 0.000366404, 0.003548293, 0.002775991, 0.00441913, -0.000991164, 0.004446303, 0.005627054, 0.0010792, 0.004444638& +&, 0.004412643, 5.1195e-05, -3.6223e-05, -0.001158602, 0.002639, -0.001178875, 0.002625703, 0.005047658, 0.005824631, 0.0& +&05038465, 0.005816472, 0.005357147, 0.005346538, 0.003408202, 0.004373383, 0.003368011, 0.004336672, 0.002040565, 0.0019& +&86799, 0.002692187, 0.002635436, 0.003844005, 0.003819652, 0.003735697, 0.005530554, 0.003711616, 0.005512141, 0.0045052& +&85, 0.003716741, 0.005935033, 0.002383544, 0.002326348, 0.00501184, 0.004988604, -0.001071441, -0.001169217, 0.000646949& +&, 0.000602825 /) diff --git a/DB/xtb/hexadecyliodide.fh b/DB/xtb/hexadecyliodide.fh new file mode 100644 index 0000000..f0c79c3 --- /dev/null +++ b/DB/xtb/hexadecyliodide.fh @@ -0,0 +1,1616 @@ +!>COSMO file for hexadecyliodide from xtb +real(wp), parameter :: area_hexadecyliodide_xtb = 757.0667606828258, volume_hexadecyliodide_xtb = 0, energy_hexadecyliod& +&ide_xtb = -54.9491765652 +integer, parameter, dimension(50) :: aid_hexadecyliodide_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16,& +& 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46,& +& 47, 48, 49, 50 /) +real(wp), parameter, dimension(50,3) :: axyz_hexadecyliodide_xtb = reshape(btoa*(/ [-21.47697698064054, 1.12617810772707& +&, 0.02251324172509], [-1.18128211219162, 0.82753158974695, 0.00523378254361], [1.23603415945542, -0.7526635564082, -0.00& +&507821025881], [-3.58227954923975, -0.77716620115433, -0.00294775720209], [3.64499386372984, 0.84012702331945, 0.0037663& +&3902613], [-6.00720554396267, 0.79116122135444, 0.00729690023848], [6.05582121433481, -0.75017003878159, -0.007226639370& +&61], [-8.39854153136897, -0.82826722442189, 0.00195164145476], [8.4707088558138, 0.83372089360097, -0.00028779070863], [& +&-10.82842311057842, 0.73163763356823, 0.01175525062309], [10.87687547696961, -0.76383210102329, -0.01298465617402], [-13& +&.2070806174148, -0.90958664006653, 0.00624229023643], [13.29517254789672, 0.81429470728108, -0.00643912143144], [-15.636& +&47423219848, 0.6755684892271, 0.01630422865972], [15.70099737103699, -0.78496024159126, -0.02051923289333], [-17.9201965& +&2035573, -1.03976213379926, 0.01309758141633], [18.10517290752416, 0.81416490239133, -0.01199058460458], [-1.18704725175& +&598, 2.06424729711104, 1.67618017268002], [-1.18839383774918, 2.08365490616384, -1.65115378267792], [1.23852353565924, -& +&1.98970355140234, -1.67587976726622], [1.2398175687903, -2.00973032520346, 1.6506994722379], [-3.57228728183347, -2.0336& +&3491494954, 1.65318808659189], [-3.57398816813786, -2.01448422751018, -1.67346504469805], [3.64375775286449, 2.097064888& +&06315, -1.65207132665952], [3.64487689031099, 2.0763880630407, 1.6751156653665], [-6.02236179844989, 2.04523086990664, -& +&1.65040076698297], [-6.01894572818253, 2.02890856104552, 1.67726111052858], [6.0523751068899, -1.98784714861703, -1.6775& +&7044370439], [6.05545290657956, -2.00668307965832, 1.64898535620188], [-8.38502856297871, -2.06616792180134, -1.66762942& +&808214], [-8.38161703397142, -2.08193147373436, 1.65969851292377], [8.47221757131992, 2.09082451453902, -1.6559553460438& +&8], [8.47602869779906, 2.07008916521483, 1.67093367483362], [-10.85023972753621, 1.96672092671073, 1.68240382597955], [-& +&10.85345947152394, 1.98246080967199, -1.64709421277165], [10.86961852490325, -2.0006848510271, -1.68389848314799], [10.8& +&736631680948, -2.02088749115, 1.64279090393824], [-13.18927128279264, -2.15673187077536, 1.66664468672122], [-13.1927606& +&5967541, -2.14040492549916, -1.66634517066495], [13.30036709167269, 2.0723535721937, -1.66169849097118], [13.30567385332& +&831, 2.0507334027023, 1.66502904556147], [-15.66471075484008, 1.89558833758155, 1.69125023939566], [-15.66963892113915, & +&1.90829817024663, -1.64922654399527], [15.68892943700303, -2.01845186910907, -1.69128622861083], [15.69255205580185, -2.& +&04190809760533, 1.63269427406863], [-18.0570152506614, -2.2120844660109, 1.70165793708287], [-18.05966149745372, -2.2019& +&4432305396, -1.68224526670513], [18.1821933359382, 2.02298585900617, 1.66896457657177], [19.80491926571838, -0.366842011& +&03191, -0.02236595656517], [18.17814426719717, 2.04659677397132, -1.67589854441661] /), shape(axyz_hexadecyliodide_xtb),& +&order=(/2,1/)) +character(len=2), parameter, dimension(50) :: aelement_hexadecyliodide_xtb = (/ 'i', 'c', 'c', 'c', 'c', 'c', 'c', 'c', & +&'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', & +&'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(2207) :: sid_hexadecyliodide_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& +&, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& +&, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2& +&, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& +&, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3& +&, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4& +&, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5& +&, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6& +&, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6& +&, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7& +&, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8& +&, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9& +&, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9& +&, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10& +&, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 11, 11, 11, 11, 11, 11, 11, 11, 11& +&, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11& +&, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12& +&, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12& +&, 12, 12, 12, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13& +&, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 14, 14, 14, 14, 14, 14& +&, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14& +&, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15& +&, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15& +&, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16& +&, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16& +&, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17& +&, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17& +&, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17& +&, 17, 17, 17, 17, 17, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18& +&, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19& +&, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20& +&, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 21, 21, 21& +&, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21& +&, 21, 21, 21, 21, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22& +&, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23& +&, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24& +&, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 25, 25, 25, 25& +&, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25& +&, 25, 25, 25, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26& +&, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27& +&, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28& +&, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 29, 29, 29, 29& +&, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29& +&, 29, 29, 29, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30& +&, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31& +&, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32& +&, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 33, 33, 33, 33& +&, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33& +&, 33, 33, 33, 33, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34& +&, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35& +&, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36& +&, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 37, 37& +&, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37& +&, 37, 37, 37, 37, 37, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38& +&, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39& +&, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 40, 40, 40, 40, 40, 40, 40, 40, 40& +&, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 41, 41& +&, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41& +&, 41, 41, 41, 41, 41, 41, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42& +&, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43& +&, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 44, 44, 44, 44, 44, 44& +&, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44& +&, 44, 44, 44, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45& +&, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46& +&, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47& +&, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 48& +&, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48& +&, 48, 48, 48, 48, 48, 48, 48, 48, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49& +&, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50& +&, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50 /) +real(wp), parameter, dimension(2207,3) :: sxyz_hexadecyliodide_xtb = reshape(btoa*(/ [-25.861141183, 1.126178108, 0.0225& +&13242], [-21.476976981, 5.51034231, 0.022513242], [-21.476976981, -3.257986095, 0.022513242], [-21.476976981, 1.12617810& +&8, 4.406677444], [-21.476976981, 1.126178108, -4.361650961], [-18.945778598, 3.65737649, 2.553711624], [-24.008175363, 3& +&.65737649, 2.553711624], [-24.008175363, -1.405020275, 2.553711624], [-18.945778598, 3.65737649, -2.508685141], [-24.008& +&175363, 3.65737649, -2.508685141], [-24.008175363, -1.405020275, -2.508685141], [-20.665399639, 1.93775545, 4.253775487]& +&, [-22.288554322, 1.93775545, 4.253775487], [-20.665399639, 0.314600766, 4.253775487], [-22.288554322, 0.314600766, 4.25& +&3775487], [-20.665399639, 1.93775545, -4.208749004], [-22.288554322, 1.93775545, -4.208749004], [-20.665399639, 0.314600& +&766, -4.208749004], [-22.288554322, 0.314600766, -4.208749004], [-20.665399639, 5.357440353, 0.834090584], [-22.28855432& +&2, 5.357440353, 0.834090584], [-20.665399639, -3.105084138, 0.834090584], [-22.288554322, -3.105084138, 0.834090584], [-& +&20.665399639, 5.357440353, -0.7890641], [-22.288554322, 5.357440353, -0.7890641], [-20.665399639, -3.105084138, -0.78906& +&41], [-22.288554322, -3.105084138, -0.7890641], [-25.708239226, 1.93775545, 0.834090584], [-25.708239226, 0.314600766, 0& +&.834090584], [-25.708239226, 1.93775545, -0.7890641], [-25.708239226, 0.314600766, -0.7890641], [-18.450057736, 4.153097& +&353, 0.96930547], [-24.503896226, 4.153097353, 0.96930547], [-24.503896226, -1.900741137, 0.96930547], [-18.450057736, 4& +&.153097353, -0.924278986], [-24.503896226, 4.153097353, -0.924278986], [-24.503896226, -1.900741137, -0.924278986], [-18& +&.450057736, 2.072970336, 3.049432487], [-24.503896226, 2.072970336, 3.049432487], [-24.503896226, 0.17938588, 3.04943248& +&7], [-18.450057736, 2.072970336, -3.004406003], [-24.503896226, 2.072970336, -3.004406003], [-24.503896226, 0.17938588, & +&-3.004406003], [-20.530184752, 4.153097353, 3.049432487], [-22.423769209, 4.153097353, 3.049432487], [-20.530184752, -1.& +&900741137, 3.049432487], [-22.423769209, -1.900741137, 3.049432487], [-20.530184752, 4.153097353, -3.004406003], [-22.42& +&3769209, 4.153097353, -3.004406003], [-20.530184752, -1.900741137, -3.004406003], [-22.423769209, -1.900741137, -3.00440& +&6003], [-19.742209358, 2.860945731, 3.655976926], [-23.211744604, 2.860945731, 3.655976926], [-19.742209358, -0.60858951& +&5, 3.655976926], [-23.211744604, -0.608589515, 3.655976926], [-19.742209358, 2.860945731, -3.610950442], [-23.211744604,& +& 2.860945731, -3.610950442], [-19.742209358, -0.608589515, -3.610950442], [-23.211744604, -0.608589515, -3.610950442], [& +&-19.742209358, 4.759641792, 1.757280865], [-23.211744604, 4.759641792, 1.757280865], [-23.211744604, -2.507285576, 1.757& +&280865], [-19.742209358, 4.759641792, -1.712254381], [-23.211744604, 4.759641792, -1.712254381], [-23.211744604, -2.5072& +&85576, -1.712254381], [-17.843513297, 2.860945731, 1.757280865], [-25.110440664, 2.860945731, 1.757280865], [-25.1104406& +&64, -0.608589515, 1.757280865], [-17.843513297, 2.860945731, -1.712254381], [-25.110440664, 2.860945731, -1.712254381], & +&[-25.110440664, -0.608589515, -1.712254381], [-19.379728609, 4.976170968, 0.022513242], [-23.574225352, 4.976170968, 0.0& +&22513242], [-23.574225352, -2.723814752, 0.022513242], [-25.326969841, 3.223426479, 0.022513242], [-25.326969841, -0.971& +&070264, 0.022513242], [-19.379728609, 1.126178108, 3.872506102], [-23.574225352, 1.126178108, 3.872506102], [-19.3797286& +&09, 1.126178108, -3.827479618], [-23.574225352, 1.126178108, -3.827479618], [-25.326969841, 1.126178108, 2.119761613], [& +&-25.326969841, 1.126178108, -2.07473513], [-21.476976981, 3.223426479, 3.872506102], [-21.476976981, -0.971070264, 3.872& +&506102], [-21.476976981, 3.223426479, -3.827479618], [-21.476976981, -0.971070264, -3.827479618], [-21.476976981, 4.9761& +&70968, 2.119761613], [-21.476976981, -2.723814752, 2.119761613], [-21.476976981, 4.976170968, -2.07473513], [-21.4769769& +&81, -2.723814752, -2.07473513], [-1.181282112, 5.058778639, 0.005233783], [-1.181282112, 0.82753159, 4.236480832], [-1.1& +&81282112, 0.82753159, -4.226013267], [1.261629511, 3.270443213, 2.448145406], [-3.624193735, 3.270443213, 2.448145406], & +&[1.261629511, 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0.040953609, 0.004269597, 0.004272672, 0.006171226, 0.003599951, 0.005429591, 0.004520806, 0.003693948, 0.0024402& +&61, 0.005357093, 0.004538316, 0.003649376, 0.002541536, 0.003498294, 0.005277999, 0.001563846, 0.002983825, 0.005519774,& +& 0.001492499, 0.003682464, -0.002779887, 0.006372071, 0.005551796, 0.006150533, 0.004390023, 0.002455136, -0.00122217, 0& +&.006063026, 0.004416168, 0.005191507, 0.000133398, 0.004719302, 0.002071222, 0.003528137, 0.00496823, 0.001984615, 0.004& +&123923, 0.005880776, 0.00058971, 0.005863457, 0.0068722, 0.002440137, 0.005710494, 0.005738021, 0.001322097, 0.001392046& +&, 0.003968487, 0.000198521, 0.003980112, 0.000215588, 0.006290094, 0.007065479, 0.00629858, 0.007072618, 0.006629048, 0.& +&006638263, 0.004657725, 0.005622245, 0.004692821, 0.005653203, 0.003329096, 0.003376061, 0.003959091, 0.004006755, 0.005& +&138783, 0.005160098, 0.004984686, 0.006778202, 0.005007941, 0.006794057, 0.005813116, 0.004985563, 0.007193766, 0.003644& +&866, 0.003690874, 0.006250311, 0.00627067, 0.000202531, 0.000286795, 0.001966804, 0.002005585, 0.004336769, 0.00420885, & +&0.006170959, 0.003608635, 0.005386823, 0.004473406, 0.003613364, 0.002349155, 0.003726787, 0.002637654, 0.005402496, 0.0& +&04594426, 0.003489966, 0.003050665, -0.002512326, 0.005303246, 0.001629741, 0.005492357, 0.001452813, 0.00361673, -0.002& +&899612, 0.006373938, 0.005556432, 0.00612913, 0.004365248, 0.002352272, -0.00136324, 0.006085853, 0.004454157, 0.0051886& +&15, 0.000150255, 0.004771277, 0.002163097, 0.003557148, 0.004915396, 0.001911868, 0.004088359, 0.005861815, 0.000452937,& +& 0.005888558 /) diff --git a/DB/xtb/hexane.fh b/DB/xtb/hexane.fh new file mode 100644 index 0000000..dd65041 --- /dev/null +++ b/DB/xtb/hexane.fh @@ -0,0 +1,686 @@ +!>COSMO file for hexane from xtb +real(wp), parameter :: area_hexane_xtb = 309.2705556433428, volume_hexane_xtb = 0, energy_hexane_xtb = -19.9984590419 +integer, parameter, dimension(20) :: aid_hexane_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 /) +real(wp), parameter, dimension(20,3) :: axyz_hexane_xtb = reshape(btoa*(/ [1.25261266113009, 0.71810457328889, -0.000590& +&10664461], [-1.25255422408253, -0.71811497789906, 0.00063462343559], [3.56350134573028, -1.0158409099279, 0.003167128875& +&95], [-3.56350801602851, 1.01582004448787, -0.00689328554573], [6.05497142708674, 0.44401738393067, 0.00455360945673], [& +&-6.05500767792161, -0.44400210350935, -0.00186673113593], [1.33270510510086, 1.96018915217913, -1.66588299823422], [1.33& +&121001577702, 1.96543172270692, 1.66084616625364], [-1.33375854048879, -1.95810915141907, 1.66742877192939], [-1.3300618& +&5226667, -1.96752510371426, -1.65927931631451], [3.48142826323902, -2.25694974181282, 1.6661767658098], [3.4848409704538& +&2, -2.25970507698687, -1.65794545558838], [-3.48365444286472, 2.2648162722408, 1.65030852534666], [-3.48268509453108, 2.& +&25179553681659, -1.67378074353123], [6.20069439417932, 1.65763347646895, -1.66834896622674], [7.68417852771825, -0.83260& +&425645731, 0.00629358226116], [6.19805722850154, 1.65888064335763, 1.67676938844779], [-6.19834011314556, -1.66582637398& +&074, -1.66898953992721], [-6.20042474896365, -1.65063195570094, 1.67610190880343], [-7.68420522862381, 0.83262084593082,& +& -0.00870332747164] /), shape(axyz_hexane_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(20) :: aelement_hexane_xtb = (/ 'c', 'c', 'c', 'c', 'c', 'c', 'h', 'h', 'h', 'h',& +& 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(936) :: sid_hexane_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& +& 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,& +& 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,& +& 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3,& +& 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4,& +& 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5,& +& 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5,& +& 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6,& +& 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6,& +& 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7,& +& 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8,& +& 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9,& +& 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 10, 10, 10, 10, 1& +&0, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 1& +&0, 10, 10, 10, 10, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 1& +&1, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 1& +&2, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 13, 13, 13, 13, 13, 1& +&3, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 1& +&3, 13, 13, 13, 13, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 1& +&4, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 1& +&5, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 16, 16, 16, 16, 16, 16, 1& +&6, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 1& +&6, 16, 16, 16, 16, 16, 16, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 1& +&7, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 1& +&8, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 19, 19, 19, 19, 19, 1& +&9, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 1& +&9, 19, 19, 19, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 2& +&0, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20 /) +real(wp), parameter, dimension(936,3) :: sxyz_hexane_xtb = reshape(btoa*(/ [1.252612661, 4.949351623, -0.000590107], [1.& +&252612661, 0.718104573, 4.230656943], [1.252612661, 0.718104573, -4.231837156], [3.695524284, 3.161016196, 2.442321516],& +& [-1.190298962, 3.161016196, 2.442321516], [3.695524284, 3.161016196, -2.44350173], [-1.190298962, 3.161016196, -2.44350& +&173], [2.035882647, 1.501374559, 4.083088119], [0.469342675, 1.501374559, 4.083088119], [2.035882647, -0.065165413, 4.08& +&3088119], [0.469342675, -0.065165413, 4.083088119], [2.035882647, 1.501374559, -4.084268332], [0.469342675, 1.501374559,& +& -4.084268332], [2.035882647, -0.065165413, -4.084268332], [0.469342675, -0.065165413, -4.084268332], [2.035882647, 4.80& +&1782799, 0.782679879], [0.469342675, 4.801782799, 0.782679879], [2.035882647, 4.801782799, -0.783860093], [0.469342675, & +&4.801782799, -0.783860093], [4.173954685, 3.639446597, 0.913178547], [4.173954685, 3.639446597, -0.914358761], [4.173954& +&685, 1.631873227, 2.920751917], [4.173954685, 1.631873227, -2.92193213], [2.166381315, 3.639446597, 2.920751917], [0.338& +&844007, 3.639446597, 2.920751917], [2.166381315, 3.639446597, -2.92193213], [0.338844007, 3.639446597, -2.92193213], [2.& +&926872576, 2.392364489, 3.506140431], [-0.421647254, 2.392364489, 3.506140431], [2.926872576, -0.956155342, 3.506140431]& +&, [-0.421647254, -0.956155342, 3.506140431], [2.926872576, 2.392364489, -3.507320644], [-0.421647254, 2.392364489, -3.50& +&7320644], [2.926872576, -0.956155342, -3.507320644], [-0.421647254, -0.956155342, -3.507320644], [2.926872576, 4.2248351& +&11, 1.673669809], [-0.421647254, 4.224835111, 1.673669809], [2.926872576, 4.224835111, -1.674850022], [-0.421647254, 4.2& +&24835111, -1.674850022], [3.276710203, 4.433811873, -0.000590107], [-0.771484881, 4.433811873, -0.000590107], [3.2767102& +&03, 0.718104573, 3.715117193], [-0.771484881, 0.718104573, 3.715117193], [3.276710203, 0.718104573, -3.716297406], [-0.7& +&71484881, 0.718104573, -3.716297406], [1.252612661, 2.742202115, 3.715117193], [1.252612661, -1.305992968, 3.715117193],& +& [1.252612661, 2.742202115, -3.716297406], [1.252612661, -1.305992968, -3.716297406], [1.252612661, 4.433811873, 2.02350& +&7435], [1.252612661, 4.433811873, -2.024687648], [-1.252554224, -4.949362027, 0.000634623], [-1.252554224, -0.718114978,& +& 4.231881673], [-1.252554224, -0.718114978, -4.230612426], [1.190357399, -3.161026601, 2.443546246], [-3.695465847, -3.1& +&61026601, 2.443546246], [1.190357399, -3.161026601, -2.442277], [-3.695465847, -3.161026601, -2.442277], [-0.469284238, & +&0.065155008, 4.084312849], [-2.03582421, 0.065155008, 4.084312849], [-0.469284238, -1.501384964, 4.084312849], [-2.03582& +&421, -1.501384964, 4.084312849], [-0.469284238, 0.065155008, -4.083043602], [-2.03582421, 0.065155008, -4.083043602], [-& +&0.469284238, -1.501384964, -4.083043602], [-2.03582421, -1.501384964, -4.083043602], [-0.469284238, -4.801793204, 0.7839& +&04609], [-2.03582421, -4.801793204, 0.783904609], [-0.469284238, -4.801793204, -0.782635362], [-2.03582421, -4.801793204& +&, -0.782635362], [-4.173896248, -3.639457002, 0.914403277], [-4.173896248, -3.639457002, -0.91313403], [-4.173896248, -1& +&.631883632, 2.921976647], [-4.173896248, -1.631883632, -2.9207074], [-0.33878557, -3.639457002, 2.921976647], [-2.166322& +&878, -3.639457002, 2.921976647], [-0.33878557, -3.639457002, -2.9207074], [-2.166322878, -3.639457002, -2.9207074], [0.4& +&21705691, 0.956144937, 3.507365161], [-2.926814139, 0.956144937, 3.507365161], [0.421705691, -2.392374893, 3.507365161],& +& [-2.926814139, -2.392374893, 3.507365161], [0.421705691, 0.956144937, -3.506095914], [-2.926814139, 0.956144937, -3.506& +&095914], [0.421705691, -2.392374893, -3.506095914], [-2.926814139, -2.392374893, -3.506095914], [0.421705691, -4.2248455& +&16, 1.674894539], [-2.926814139, -4.224845516, 1.674894539], [0.421705691, -4.224845516, -1.673625292], [-2.926814139, -& +&4.224845516, -1.673625292], [0.771543318, -4.433822277, 0.000634623], [-3.276651766, -4.433822277, 0.000634623], [0.7715& +&43318, -0.718114978, 3.716341923], [-3.276651766, -0.718114978, 3.716341923], [0.771543318, -0.718114978, -3.715072676],& +& [-3.276651766, -0.718114978, -3.715072676], [-1.252554224, 1.305982564, 3.716341923], [-1.252554224, -2.74221252, 3.716& +&341923], [-1.252554224, 1.305982564, -3.715072676], [-1.252554224, -2.74221252, -3.715072676], [-1.252554224, -4.4338222& +&77, 2.024732165], [-1.252554224, -4.433822277, -2.023462918], [3.563501346, -5.247087959, 0.003167129], [3.563501346, -1& +&.01584091, 4.234414178], [3.563501346, -1.01584091, -4.228079921], [6.006412969, -3.458752533, 2.446078752], [1.12058972& +&3, -3.458752533, 2.446078752], [6.006412969, -3.458752533, -2.439744494], [1.120589723, -3.458752533, -2.439744494], [4.& +&346771332, -0.232570924, 4.086845355], [2.78023136, -0.232570924, 4.086845355], [4.346771332, -1.799110896, 4.086845355]& +&, [2.78023136, -1.799110896, 4.086845355], [4.346771332, -0.232570924, -4.080511097], [2.78023136, -0.232570924, -4.0805& +&11097], [4.346771332, -1.799110896, -4.080511097], [2.78023136, -1.799110896, -4.080511097], [4.346771332, -5.099519136,& +& 0.786437115], [2.78023136, -5.099519136, 0.786437115], [4.346771332, -5.099519136, -0.780102857], [2.78023136, -5.09951& +&9136, -0.780102857], [6.48484337, -3.937182934, 0.916935783], [0.642159322, -3.937182934, 0.916935783], [6.48484337, -3.& +&937182934, -0.910601525], [0.642159322, -3.937182934, -0.910601525], [6.48484337, -1.929609564, 2.924509153], [0.6421593& +&22, -1.929609564, 2.924509153], [6.48484337, -1.929609564, -2.918174895], [0.642159322, -1.929609564, -2.918174895], [4.& +&47727, -3.937182934, 2.924509153], [2.649732692, -3.937182934, 2.924509153], [4.47727, -3.937182934, -2.918174895], [2.6& +&49732692, -3.937182934, -2.918174895], [5.237761261, 0.658419005, 3.509897667], [1.88924143, 0.658419005, 3.509897667], & +&[5.237761261, -2.690100825, 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-0.004972971, -0.005197285, 0.001385535, 0.001388586, -0.001981567, -0.002084526, -0.000228443, -& +&0.000189836, -0.005055882, -0.001425412, -0.001683542, -0.005778346, 0.001589394, -0.004879538, 0.002040382, 0.000847804& +&, -0.000508642, 0.000638059, 0.000719875, -0.002032277, -0.001926205, 0.000335247, 0.000420023, 0.001342054, 0.00133546,& +& -0.000154189, -0.000152759, -0.000613806, -0.000666703, -0.003776695, -0.003783367, -0.0058267, -0.005339049, -0.001500& +&029, -0.001191761, 0.001885705, 0.00191967, -0.005156511, -0.004915636, 0.000798582, 0.000932725, 0.001380267, 0.0013817& +&52, -0.002090624, -0.001969871, -0.000213063, -0.000244798, -0.005066948, -0.001661119, -0.001391601, -0.005731148, -0.0& +&04828824, 0.001600299, 0.002036287, 0.000865511, -0.000548717, 0.000634887, 0.000706062, -0.002079564, -0.00198, 0.00030& +&6204, 0.000385904, -0.000128352, -0.00012796, 0.001354193, 0.001346057, -0.003730033, -0.003745392, -0.000597925, -0.000& +&660322, -0.005869695, -0.005420397, -0.001516198, -0.001231409, 0.001878257, 0.001908947, -0.005217757, -0.004994306, 0.& +&000781719, 0.000906618, 0.001385658, 0.001382677, -0.002086113, -0.001988148, -0.000189802, -0.000225778, -0.005048524, & +&-0.001694073, -0.001441951, -0.005797726, -0.00490128, 0.001581046, 0.002036801, 0.002154153, 0.000240642, 0.001567234, & +&0.001613778, -0.001174053, -0.001266777, 0.001157401, 0.001121361, 0.002496074, 0.002480264, 0.001398922, 0.001355065, 0& +&.000655164, 0.000619659, -0.001482691, -0.001828298, -0.004233325, -0.004582814, -0.000367227, -0.000379637, 0.002729778& +&, 0.002737498, -0.004084337, -0.004348401, 0.001671401, 0.001661774, 0.002384647, 0.002387202, -0.000844644, -0.00076370& +&7, 0.001241637, 0.001148506, -0.002705391, -0.003067669, -0.000591116, -0.000735837, -0.00452234, -0.004168685, 0.002367& +&225, 0.002973183, 0.002157141, 0.000225252, 0.001568197, 0.001603095, -0.001188937, -0.001288944, 0.001147329, 0.0011059& +&08, 0.001404617, 0.001359704, 0.002498206, 0.00248047, -0.001467518, -0.001821955, 0.000662481, 0.000615964, -0.00423564& +&, -0.004624406, -0.000367052, -0.000402578, 0.002726304, 0.002730273, -0.004098184, -0.004382776, 0.001666842, 0.0016474& +&49, 0.002386155, 0.002383249, -0.000837117, -0.000778655, 0.001248431, 0.001150321, -0.002687588, -0.003069974, -0.00059& +&8047, -0.00076079, -0.004560976, -0.004193441, 0.002358461, 0.00297094, 0.002166126, 0.000209681, 0.001604236, 0.0015644& +&97, 0.001095988, 0.001135456, -0.001309565, -0.001211624, 0.002487422, 0.002504513, 0.001371397, 0.001416137, 0.00062243& +&2, 0.000665342, -0.001804747, -0.001452352, -0.000406883, -0.000380815, -0.004644743, -0.004268709, 0.00273016, 0.002724& +&627, 0.00164338, 0.001658784, -0.004413512, -0.00413418, 0.00238762, 0.002388454, -0.000776707, -0.000843889, 0.00116050& +&8, 0.001257226, -0.003059917, -0.002682493, -0.000773501, -0.00061698, -0.004568053, 0.00235342, -0.004229478, 0.0029737& +&39, 0.00214172, 0.000253189, 0.001609444, 0.001567932, 0.001128267, 0.001166299, -0.001249276, -0.001154435, 0.001339698& +&, 0.001383811, 0.002469974, 0.00248649, -0.00184944, -0.001501368, 0.000609733, 0.000649169, -0.000378542, -0.000356424,& +& -0.004565856, -0.004203332, 0.002734538, 0.002728434, 0.001662784, 0.001676494, -0.004321014, -0.004051527, 0.002379587& +&, 0.002379231, -0.000769094, -0.00084086, 0.001134756, 0.001229488, -0.003081526, -0.002713653, -0.000726253, -0.0005751& +&76, -0.004518787, 0.002369275, -0.004135955, 0.002967246, 0.002220686, 0.002325388, 0.004471873, 0.001177212, 0.00357300& +&2, 0.002446107, 0.00187156, 0.000381644, 0.001709871, 0.000299802, 0.003446642, 0.002389435, 0.002006757, 0.001403064, 0& +&.00363511, -0.001087717, 0.00388764, -0.001113321, 0.002119589, -0.005447123, 0.004507696, 0.003445372, 0.004381307, 0.0& +&02151405, 0.000796142, -0.003448843, 0.0042739, 0.00214409, 0.003611138, -0.002746104, 0.002972574, -0.000400651, 0.0020& +&14843, 0.00326771, -0.000346917, 0.00259724, 0.003914315, -0.00129269, 0.003871873, 0.005211999, 0.001235462, 0.00423934& +&3, 0.004232126, -0.000267463, -0.000288551, 0.002672776, -0.00085824, 0.002670007, -0.000862273, 0.004555705, 0.00547029& +&5, 0.004553691, 0.005468435, 0.005174234, 0.005171867, 0.002888499, 0.004033439, 0.002879225, 0.00402484, 0.001956925, -& +&0.002800263, 0.001945285, -0.002819683, 0.002446628, 0.002433513, 0.003756566, 0.003751304, 0.003128191, 0.005245374, 0.& +&003123135, 0.005241158, 0.004419055, 0.003065108, 0.005676206, 0.001956334, 0.001942333, 0.004590615, 0.004585297, -0.00& +&1160255, -0.001181717, 0.00074213, 0.000733093, 0.00222671, 0.002330159, 0.004472353, 0.00119021, 0.003576245, 0.0024526& +&74, 0.001874235, 0.000388687, 0.00345076, 0.002397986, 0.001713417, 0.00030817, 0.001999989, 0.003634141, -0.001066782, & +&0.001400796, 0.003886561, -0.001098791, 0.002116961, -0.00542735, 0.004511261, 0.003452847, 0.004383132, 0.002160288, 0.& +&000795626, -0.003436861, 0.004276092, 0.002155345, 0.003608442, -0.00272303, 0.002973588, -0.000385419, 0.00200984, 0.00& +&3268137, -0.000335966, 0.002592809, 0.003919323, -0.001288723, 0.003877694, 0.002244997, 0.002306047, 0.001184647, 0.004& +&471652, 0.000354028, 0.00184608, 0.002432828, 0.003560048, 0.000335001, 0.001736242, 0.002411136, 0.00346286, 0.00200083& +&7, 0.001422643, -0.00105842, 0.003642397, -0.005479658, 0.002097291, -0.001121084, 0.003878047, 0.003449543, 0.004509455& +&, -0.003491543, 0.000762734, 0.002146435, 0.004374795, 0.002160689, 0.004281886, -0.002732526, 0.003608702, -0.000364222& +&, 0.002989318, 0.002021456, -0.000366958, 0.003250526, 0.002583659, -0.001336219, 0.003909816, 0.00388216, 0.002201494, & +&0.002348394, 0.001181744, 0.004471736, 0.000414977, 0.001898551, 0.002464895, 0.003588236, 0.002375408, 0.003433694, 0.0& +&00271959, 0.001686068, 0.002004881, -0.001097214, 0.00362595, 0.001380081, -0.005396642, 0.00213821, -0.001092353, 0.003& +&895249, 0.003447812, 0.00450869, -0.003395909, 0.000827794, 0.002164233, 0.00438878, 0.002137842, 0.004267282, -0.002737& +&974, 0.003609966, -0.000422895, 0.002955907, 0.002002174, -0.000317263, 0.003284332, 0.002605407, -0.001246731, 0.003922& +&938, 0.003866593, 0.005212041, 0.001235199, 0.004226784, 0.00424462, -0.000301216, -0.0002552, -0.000866128, 0.0026675, & +&-0.000855142, 0.002674941, 0.005467021, 0.004551762, 0.005471811, 0.004557653, 0.005170072, 0.005176044, 0.004018849, 0.& +&002871688, 0.004039383, 0.002895841, -0.002837057, 0.001935981, -0.002783738, 0.001965896, 0.002424477, 0.002455455, 0.0& +&0374702, 0.003760675, 0.005238072, 0.003117341, 0.005248522, 0.003133832, 0.004419001, 0.005676255, 0.003065048, 0.00193& +&3782, 0.001964641, 0.004581051, 0.004594872, -0.001198065, -0.001144472, 0.000725043, 0.000749636 /) diff --git a/DB/xtb/hexanol.fh b/DB/xtb/hexanol.fh new file mode 100644 index 0000000..7c1b7dc --- /dev/null +++ b/DB/xtb/hexanol.fh @@ -0,0 +1,723 @@ +!>COSMO file for hexanol from xtb +real(wp), parameter :: area_hexanol_xtb = 327.1315907900229, volume_hexanol_xtb = 0, energy_hexanol_xtb = -24.060323332 +integer, parameter, dimension(21) :: aid_hexanol_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18,& +& 19, 20, 21 /) +real(wp), parameter, dimension(21,3) :: axyz_hexanol_xtb = reshape(btoa*(/ [7.84889862527447, 0.62188487209722, -0.03212& +&567560728], [0.79666679148365, -0.87657708765442, -0.08594204252382], [-1.62561486838372, 0.69559033643801, -0.092860483& +&54624], [3.19154044301368, 0.74044382489669, -0.06860881706401], [-4.02216193252011, -0.91682354822552, -0.0718040958555& +&6], [5.57523042151579, -0.86683817581103, -0.0530442010687], [-6.43383532645861, 0.67112454182802, -0.07242609507144], [& +&0.81415025957648, -2.11793422093353, -1.75263808870399], [0.79690819350044, -2.12418341843263, 1.57596004999219], [-1.63& +&243481507908, 1.95361049055653, 1.56181463661941], [-1.64224464489276, 1.92888005867374, -1.76582297344614], [3.18841924& +&602482, 1.96665002324468, 1.60989233652667], [3.22153595914196, 1.98374647487546, -1.73094746034725], [-4.0132405396341,& +& -2.17395421520214, -1.72468892782516], [-3.99864588918107, -2.14877809506122, 1.59980196008035], [5.55122164605318, -2.& +&16370754424706, 1.57450288870417], [5.67663856941443, -2.01731696978389, -1.77274846425452], [-8.12638869674309, -0.5198& +&0016244884, -0.05103372216278], [-6.50477818144339, 1.90614121179612, 1.58955196674336], [-6.5251182765844, 1.8755482529& +&1722, -1.75565531266604], [7.86325301592135, 1.58229335047649, 1.51882252147679] /), shape(axyz_hexanol_xtb),order=(/2,1& +&/)) +character(len=2), parameter, dimension(21) :: aelement_hexanol_xtb = (/ 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'h', 'h', 'h'& +&, 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(991) :: sid_hexanol_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& +&, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& +&, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& +&, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3& +&, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4& +&, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4& +&, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5& +&, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6& +&, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6& +&, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7& +&, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7& +&, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8& +&, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9& +&, 9, 9, 9, 9, 9, 9, 9, 9, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10& +&, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11& +&, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12& +&, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12& +&, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13& +&, 13, 13, 13, 13, 13, 13, 13, 13, 13, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14& +&, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15& +&, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 16, 16, 16, 16& +&, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16& +&, 16, 16, 16, 16, 16, 16, 16, 16, 16, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17& +&, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18& +&, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 19& +&, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19& +&, 19, 19, 19, 19, 19, 19, 19, 19, 19, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20& +&, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21& +&, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21& +&, 21, 21, 21, 21, 21, 21, 21, 21 /) +real(wp), parameter, dimension(991,3) :: sxyz_hexanol_xtb = reshape(btoa*(/ [11.310080269, 0.621884872, -0.032125676], [& +&7.848898625, 4.083066516, -0.032125676], [7.848898625, 0.621884872, 3.429055969], [7.848898625, 0.621884872, -3.49330732& +&], [9.847212779, 2.620199026, 1.966188478], [5.850584471, 2.620199026, 1.966188478], [9.847212779, -1.376429282, 1.96618& +&8478], [9.847212779, 2.620199026, -2.03043983], [5.850584471, 2.620199026, -2.03043983], [9.847212779, -1.376429282, -2.& +&03043983], [8.489617464, 1.262603711, 3.308343919], [7.208179786, 1.262603711, 3.308343919], [8.489617464, -0.018833967,& +& 3.308343919], [7.208179786, -0.018833967, 3.308343919], [8.489617464, 1.262603711, -3.37259527], [7.208179786, 1.262603& +&711, -3.37259527], [8.489617464, -0.018833967, -3.37259527], [7.208179786, -0.018833967, -3.37259527], [8.489617464, 3.9& +&62354467, 0.608593163], [7.208179786, 3.962354467, 0.608593163], [8.489617464, -2.718584722, 0.608593163], [8.489617464,& +& 3.962354467, -0.672844515], [7.208179786, 3.962354467, -0.672844515], [8.489617464, -2.718584722, -0.672844515], [11.18& +&936822, 1.262603711, 0.608593163], [11.18936822, -0.018833967, 0.608593163], [11.18936822, 1.262603711, -0.672844515], [& +&11.18936822, -0.018833967, -0.672844515], [10.238571285, 3.011557531, 0.715341739], [10.238571285, -1.767787787, 0.71534& +&1739], [10.238571285, 3.011557531, -0.77959309], [10.238571285, -1.767787787, -0.77959309], [10.238571285, 1.369352287, & +&2.357546984], [10.238571285, -0.125582542, 2.357546984], [10.238571285, 1.369352287, -2.421798335], [10.238571285, -0.12& +&5582542, -2.421798335], [8.59636604, -1.767787787, 2.357546984], [8.59636604, 3.011557531, -2.421798335], [7.101431211, & +&3.011557531, -2.421798335], [8.59636604, -1.767787787, -2.421798335], [9.218451766, 1.991438013, 2.836397771], [6.479345& +&484, 1.991438013, 2.836397771], [9.218451766, -0.747668269, 2.836397771], [9.218451766, 1.991438013, -2.900649122], [6.4& +&79345484, 1.991438013, -2.900649122], [9.218451766, -0.747668269, -2.900649122], [9.218451766, 3.490408318, 1.337427465]& +&, [6.479345484, 3.490408318, 1.337427465], [9.218451766, -2.246638574, 1.337427465], [9.218451766, 3.490408318, -1.40167& +&8817], [6.479345484, 3.490408318, -1.401678817], [9.218451766, -2.246638574, -1.401678817], [10.717422072, 1.991438013, & +&1.337427465], [10.717422072, -0.747668269, 1.337427465], [10.717422072, 1.991438013, -1.401678817], [10.717422072, -0.74& +&7668269, -1.401678817], [9.504620727, 3.661352374, -0.032125676], [6.193176524, 3.661352374, -0.032125676], [9.504620727& +&, -2.41758263, -0.032125676], [10.888366127, 2.277606974, -0.032125676], [10.888366127, -1.03383723, -0.032125676], [9.5& +&04620727, 0.621884872, 3.007341826], [6.193176524, 0.621884872, 3.007341826], [9.504620727, 0.621884872, -3.071593178], & +&[6.193176524, 0.621884872, -3.071593178], [10.888366127, 0.621884872, 1.623596426], [10.888366127, 0.621884872, -1.68784& +&7777], [7.848898625, -1.03383723, 3.007341826], [7.848898625, 2.277606974, -3.071593178], [7.848898625, -1.03383723, -3.& +&071593178], [7.848898625, 3.661352374, 1.623596426], [7.848898625, 3.661352374, -1.687847777], [0.796666791, -5.10782413& +&7, -0.085942043], [0.796666791, -0.876577088, 4.145305007], [0.796666791, -0.876577088, -4.317189092], [3.239578414, -3.& +&319488711, 2.35696958], [-1.646244832, -3.319488711, 2.35696958], [3.239578414, -3.319488711, -2.528853666], [-1.6462448& +&32, -3.319488711, -2.528853666], [1.579936777, -0.093307102, 3.997736183], [0.013396806, -0.093307102, 3.997736183], [1.& +&579936777, -1.659847074, 3.997736183], [0.013396806, -1.659847074, 3.997736183], [1.579936777, -0.093307102, -4.16962026& +&8], [0.013396806, -0.093307102, -4.169620268], [1.579936777, -1.659847074, -4.169620268], [0.013396806, -1.659847074, -4& +&.169620268], [1.579936777, -4.960255313, 0.697327943], [0.013396806, -4.960255313, 0.697327943], [1.579936777, -4.960255& +&313, -0.869212028], [0.013396806, -4.960255313, -0.869212028], [3.718008815, -3.797919111, 0.827826611], [-2.124675232, & +&-3.797919111, 0.827826611], [3.718008815, -3.797919111, -0.999710696], [-2.124675232, -3.797919111, -0.999710696], [1.71& +&0435445, -3.797919111, 2.835399981], [-0.117101862, -3.797919111, 2.835399981], [1.710435445, -3.797919111, -3.007284066& +&], [-0.117101862, -3.797919111, -3.007284066], [2.470926707, 0.797682828, 3.420788495], [-0.877593124, 0.797682828, 3.42& +&0788495], [2.470926707, -2.550837003, 3.420788495], [-0.877593124, -2.550837003, 3.420788495], [2.470926707, 0.797682828& +&, -3.59267258], [-0.877593124, 0.797682828, -3.59267258], [2.470926707, -2.550837003, -3.59267258], [-0.877593124, -2.55& +&0837003, -3.59267258], [2.470926707, -4.383307625, 1.588317873], [-0.877593124, -4.383307625, 1.588317873], [2.470926707& +&, -4.383307625, -1.760201958], [-0.877593124, -4.383307625, -1.760201958], [2.820764333, -4.592284387, -0.085942043], [-& +&1.22743075, -4.592284387, -0.085942043], [2.820764333, -0.876577088, 3.629765257], [-1.22743075, -0.876577088, 3.6297652& +&57], [2.820764333, -0.876577088, -3.801649342], [-1.22743075, -0.876577088, -3.801649342], [0.796666791, 1.147520454, 3.& +&629765257], [0.796666791, -2.900674629, 3.629765257], [0.796666791, 1.147520454, -3.801649342], [0.796666791, -2.9006746& +&29, -3.801649342], [0.796666791, -4.592284387, 1.938155499], [0.796666791, -4.592284387, -2.110039584], [-1.625614868, 4& +&.926837386, -0.092860484], [-1.625614868, 0.695590336, 4.138386566], [-1.625614868, 0.695590336, -4.324107533], [0.81729& +&6755, 3.138501959, 2.350051139], [-4.068526491, 3.138501959, 2.350051139], [0.817296755, 3.138501959, -2.535772107], [-4& +&.068526491, 3.138501959, -2.535772107], [-0.842344883, 1.478860322, 3.990817742], [-2.408884854, 1.478860322, 3.99081774& +&2], [-0.842344883, -0.087679649, 3.990817742], [-2.408884854, -0.087679649, 3.990817742], [-0.842344883, 1.478860322, -4& +&.176538709], [-2.408884854, 1.478860322, -4.176538709], [-0.842344883, -0.087679649, -4.176538709], [-2.408884854, -0.08& +&7679649, -4.176538709], [-0.842344883, 4.779268562, 0.690409502], [-2.408884854, 4.779268562, 0.690409502], [-0.84234488& +&3, 4.779268562, -0.876130469], [-2.408884854, 4.779268562, -0.876130469], [1.295727155, 3.61693236, 0.82090817], [-4.546& +&956892, 3.61693236, 0.82090817], [1.295727155, 3.61693236, -1.006629137], [-4.546956892, 3.61693236, -1.006629137], [-0.& +&711846214, 3.61693236, 2.82848154], [-2.539383522, 3.61693236, 2.82848154], [-0.711846214, 3.61693236, -3.014202507], [-& +&2.539383522, 3.61693236, -3.014202507], [0.048645047, 2.369850252, 3.413870054], [-3.299874784, 2.369850252, 3.413870054& +&], [0.048645047, -0.978669579, 3.413870054], [-3.299874784, -0.978669579, 3.413870054], [0.048645047, 2.369850252, -3.59& +&9591021], [-3.299874784, 2.369850252, -3.599591021], [0.048645047, -0.978669579, -3.599591021], [-3.299874784, -0.978669& +&579, -3.599591021], [0.048645047, 4.202320874, 1.581399432], [-3.299874784, 4.202320874, 1.581399432], [0.048645047, 4.2& +&02320874, -1.767120399], [-3.299874784, 4.202320874, -1.767120399], [0.398482673, 4.411297636, -0.092860484], [-3.649712& +&41, 4.411297636, -0.092860484], [0.398482673, 0.695590336, 3.622846816], [-3.64971241, 0.695590336, 3.622846816], [0.398& +&482673, 0.695590336, -3.808567783], [-3.64971241, 0.695590336, -3.808567783], [-1.625614868, 2.719687878, 3.622846816], & +&[-1.625614868, -1.328507205, 3.622846816], [-1.625614868, 2.719687878, -3.808567783], [-1.625614868, -1.328507205, -3.80& +&8567783], [-1.625614868, 4.411297636, 1.931237058], [-1.625614868, 4.411297636, -2.116958025], [3.191540443, 4.971690874& +&, -0.068608817], [3.191540443, 0.740443825, 4.162638232], [3.191540443, 0.740443825, -4.299855866], [5.634452066, 3.1833& +&55448, 2.374302806], [0.74862882, 3.183355448, 2.374302806], [5.634452066, 3.183355448, -2.51152044], [0.74862882, 3.183& +&355448, -2.51152044], [3.974810429, 1.523713811, 4.015069409], [2.408270457, 1.523713811, 4.015069409], [3.974810429, -0& +&.042826161, 4.015069409], [2.408270457, -0.042826161, 4.015069409], [3.974810429, 1.523713811, -4.152287043], [2.4082704& +&57, 1.523713811, -4.152287043], [3.974810429, -0.042826161, -4.152287043], [2.408270457, -0.042826161, -4.152287043], [3& +&.974810429, 4.824122051, 0.714661169], [2.408270457, 4.824122051, 0.714661169], [3.974810429, 4.824122051, -0.851878803]& +&, [2.408270457, 4.824122051, -0.851878803], [6.112882467, 3.661785849, 0.845159837], [0.270198419, 3.661785849, 0.845159& +&837], [6.112882467, 3.661785849, -0.982377471], [0.270198419, 3.661785849, -0.982377471], [6.112882467, 1.654212479, 2.8& +&52733207], [6.112882467, 1.654212479, -2.989950841], [4.105309097, 3.661785849, 2.852733207], [2.277771789, 3.661785849,& +& 2.852733207], [4.105309097, 3.661785849, -2.989950841], [2.277771789, 3.661785849, -2.989950841], [4.865800358, 2.41470& +&374, 3.438121721], [1.517280528, 2.41470374, 3.438121721], [4.865800358, -0.93381609, 3.438121721], [1.517280528, -0.933& +&81609, 3.438121721], [4.865800358, 2.41470374, -3.575339355], [1.517280528, 2.41470374, -3.575339355], [4.865800358, -0.& +&93381609, -3.575339355], [1.517280528, -0.93381609, -3.575339355], [4.865800358, 4.247174363, 1.605651098], [1.517280528& +&, 4.247174363, 1.605651098], [4.865800358, 4.247174363, -1.742868732], [1.517280528, 4.247174363, -1.742868732], [5.2156& +&37985, 4.456151124, -0.068608817], [1.167442901, 4.456151124, -0.068608817], [5.215637985, 0.740443825, 3.647098482], [1& +&.167442901, 0.740443825, 3.647098482], [5.215637985, 0.740443825, -3.784316116], [1.167442901, 0.740443825, -3.784316116& +&], [3.191540443, 2.764541367, 3.647098482], [3.191540443, -1.283653717, 3.647098482], [3.191540443, 2.764541367, -3.7843& +&16116], [3.191540443, -1.283653717, -3.784316116], [3.191540443, 4.456151124, 1.955488725], [3.191540443, 4.456151124, -& +&2.092706359], [-4.022161933, -5.148070598, -0.071804096], [-4.022161933, -0.916823548, 4.159442954], [-4.022161933, -0.9& +&16823548, -4.303051145], [-1.57925031, -3.359735171, 2.371107527], [-6.465073556, -3.359735171, 2.371107527], [-1.579250& +&31, -3.359735171, -2.514715719], [-6.465073556, -3.359735171, -2.514715719], [-3.238891947, -0.133553562, 4.01187413], [& +&-4.805431918, -0.133553562, 4.01187413], [-3.238891947, -1.700093534, 4.01187413], [-4.805431918, -1.700093534, 4.011874& +&13], [-3.238891947, -0.133553562, -4.155482322], [-4.805431918, -0.133553562, -4.155482322], [-3.238891947, -1.700093534& +&, -4.155482322], [-4.805431918, -1.700093534, -4.155482322], [-3.238891947, -5.000501774, 0.71146589], [-4.805431918, -5& +&.000501774, 0.71146589], [-3.238891947, -5.000501774, -0.855074082], [-4.805431918, -5.000501774, -0.855074082], [-1.100& +&819909, -3.838165572, 0.841964558], [-6.943503956, -3.838165572, 0.841964558], [-1.100819909, -3.838165572, -0.98557275]& +&, [-6.943503956, -3.838165572, -0.98557275], [-6.943503956, -1.830592202, 2.849537928], [-6.943503956, -1.830592202, -2.& +&99314612], [-3.108393279, -3.838165572, 2.849537928], [-4.935930586, -3.838165572, 2.849537928], [-3.108393279, -3.83816& +&5572, -2.99314612], [-4.935930586, -3.838165572, -2.99314612], [-2.347902017, 0.757436367, 3.434926442], [-5.696421848, & +&0.757436367, 3.434926442], [-2.347902017, -2.591083464, 3.434926442], [-5.696421848, -2.591083464, 3.434926442], [-2.347& +&902017, 0.757436367, -3.578534634], [-5.696421848, 0.757436367, -3.578534634], [-2.347902017, 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[-6.504778181, 3.913957073, 2.68329128], [-6.525118277, 4.161940656, & +&-1.755655313], [-6.525118277, 1.875548253, -4.042047715], [-5.205069007, 3.195597522, -3.075704582], [-7.845167546, 3.19& +&5597522, -3.075704582], [-6.101871294, 2.298795235, -3.962307574], [-6.948365259, 2.298795235, -3.962307574], [-6.101871& +&294, 1.452301271, -3.962307574], [-6.948365259, 1.452301271, -3.962307574], [-6.101871294, 4.082200515, -1.33240833], [-& +&6.948365259, 4.082200515, -1.33240833], [-6.101871294, 4.082200515, -2.178902295], [-6.948365259, 4.082200515, -2.178902& +&295], [-8.731770538, 2.298795235, -2.178902295], [-8.103691716, 3.454121693, -1.261892201], [-4.946544837, 3.454121693, & +&-2.249418424], [-8.103691716, 3.454121693, -2.249418424], [-4.946544837, 2.369311364, -3.334228752], [-8.103691716, 2.36& +&9311364, -3.334228752], [-4.946544837, 1.381785142, -3.334228752], [-8.103691716, 1.381785142, -3.334228752], [-6.031355& +&165, 3.454121693, -3.334228752], [-7.018881388, 3.454121693, -3.334228752], [-5.620416872, 2.780249658, -3.650548701], [& +&-7.429819682, 2.780249658, -3.650548701], [-5.620416872, 0.970846848, -3.650548701], [-7.429819682, 0.970846848, -3.6505& +&48701], [-5.620416872, 3.770441642, -2.660356718], [-7.429819682, 3.770441642, -2.660356718], [-4.630224888, 2.780249658& +&, -2.660356718], [-8.420011665, 2.780249658, -2.660356718], [-5.431378963, 3.883364115, -1.755655313], [-7.61885759, 3.8& +&83364115, -1.755655313], [-8.532934138, 2.969287566, -1.755655313], [-5.431378963, 1.875548253, -3.763471174], [-7.61885& +&759, 1.875548253, -3.763471174], [-8.532934138, 1.875548253, -2.849394626], [-6.525118277, 2.969287566, -3.763471174], [& +&-6.525118277, 0.78180894, -3.763471174], [-6.525118277, 3.883364115, -2.849394626], [10.149645419, 1.58229335, 1.5188225& +&21], [7.863253016, 3.868685753, 1.518822521], [7.863253016, 1.58229335, 3.805214924], [9.183302285, 2.90234262, 2.838871& +&791], [6.543203747, 2.90234262, 2.838871791], [9.183302285, 0.262244081, 2.838871791], [8.286499998, 2.005540333, 3.7254& +&74783], [7.440006034, 2.005540333, 3.725474783], [8.286499998, 1.159046368, 3.725474783], [7.440006034, 1.159046368, 3.7& +&25474783], [8.286499998, 3.788945612, 1.942069504], [7.440006034, 3.788945612, 1.942069504], [8.286499998, 3.788945612, & +&1.095575539], [7.440006034, 3.788945612, 1.095575539], [10.069905278, 2.005540333, 1.942069504], [10.069905278, 1.159046& +&368, 1.942069504], [10.069905278, 2.005540333, 1.095575539], [9.441826456, 3.16086679, 2.012585633], [6.284679576, 3.160& +&86679, 2.012585633], [9.441826456, 3.16086679, 1.02505941], [6.284679576, 3.16086679, 1.02505941], [9.441826456, 2.07605& +&6462, 3.097395961], [6.284679576, 2.076056462, 3.097395961], [9.441826456, 1.088530239, 3.097395961], [6.284679576, 1.08& +&8530239, 3.097395961], [8.357016127, 3.16086679, 3.097395961], [7.369489905, 3.16086679, 3.097395961], [8.357016127, 0.0& +&03719911, 3.097395961], [7.369489905, 0.003719911, 3.097395961], [8.767954421, 2.486994756, 3.41371591], [6.958551611, 2& +&.486994756, 3.41371591], [8.767954421, 0.677591945, 3.41371591], [6.958551611, 0.677591945, 3.41371591], [8.767954421, 3& +&.477186739, 2.423523927], [6.958551611, 3.477186739, 2.423523927], [8.767954421, 3.477186739, 0.614121116], [6.958551611& +&, 3.477186739, 0.614121116], [9.758146405, 2.486994756, 2.423523927], [5.968359627, 2.486994756, 2.423523927], [9.758146& +&405, 0.677591945, 2.423523927], [8.956992329, 3.590109212, 1.518822521], [6.769513703, 3.590109212, 1.518822521], [9.871& +&068878, 2.676032664, 1.518822521], [8.956992329, 1.58229335, 3.526638383], [6.769513703, 1.58229335, 3.526638383], [9.87& +&1068878, 1.58229335, 2.612561835], [7.863253016, 2.676032664, 3.526638383], [7.863253016, 0.488554037, 3.526638383], [7.& +&863253016, 3.590109212, 2.612561835], [7.863253016, 3.590109212, 0.425083208] /), shape(sxyz_hexanol_xtb),order=(/2,1/)) +real(wp), parameter, dimension(991) :: sarea_hexanol_xtb = (/ 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0.182903957, 0.182903957, 0.1829& +&03957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.1765143& +&67, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189,& +& 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189 /) +real(wp), parameter, dimension(991) :: su_hexanol_xtb = (/ -0.00780061, -0.003210512, -0.005287835, -0.010408685, -0.005& +&014345, -0.00362603, -0.006262411, -0.008538048, -0.003695159, -0.010007414, -0.000471203, -0.000674951, -0.004206972, -& +&0.003475254, -0.009740224, -0.010006225, -0.010347895, -0.005005233, -0.003265069, -0.003224697, -0.000278797, -0.004692& +&211, -0.004825777, -0.0002457, -0.005627039, -0.007429673, -0.008168174, -0.008492099, -0.002985958, -0.008552467, -0.00& +&6491479, -0.009119336, -0.003460069, -0.003211167, -0.008757017, -0.009515068, -0.005935418, -0.008570254, 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0.000291564, 0.001461232, 0.001467923, 0.001057999, 0.001499461, 0.001533407, 0.001506564, 0.0012& +&57129, 0.001272193, 0.001479404, 0.001502082, 0.001422675, 0.001404921, 0.000379281, 0.00036214, 0.001037328, 0.00098173& +&3, 4.302e-06, 1.103e-06, 0.00033279, 0.000244386, 0.001192167, 0.001035394, 0.001506068, 0.001522884, 0.00040128, 0.0003& +&72911, 0.001464394, 0.001456208, 0.001555865, 0.001551366, 0.000878157, 0.000781436, 0.000762858, 0.000710689, 2.0448e-0& +&5, 0.001289076, 0.001220162, 4.0349e-05, 0.000344577, 0.001478212, 0.001510844, 0.000786443, 0.001079742, 0.000981965, 0& +&.001049437, 0.000972104, 0.000786321, 0.001230151, 0.001032756, 0.001006108, 0.00117167, 0.000353647, 0.000376249, 1.978& +&e-06, 0.000876726, 0.000798311, 3.317e-06, 1.6113e-05, -6.3298e-05, 0.000148398, 0.000596192, 0.000975403, 0.001122379, & +&0.001364282, 6.1064e-05, 0.000244997, 0.001005225, 0.001265702, 0.001122058, 0.001119819, 1e-09, 8.3e-08, 0.000558509, 0& +&.000716676, 0.000616276, 0.000815371, 1.4794e-05, 0.001065856, 0.000829413, -4.6026e-05, 5.065e-06, 0.000142324, 0.00117& +&6479, 0.001351014, 0.000943968, 0.001663861, 0.001542978, 0.001669407, 0.001431976, 0.001495218, 0.001790829, 0.00165745& +&8, 0.000264443, 0.000217713, 0.001465822, 0.001639591, 2.1928e-05, 1.716e-06, 0.001299389, 0.000847473, 0.000132388, 0.0& +&00254503, 0.001195377, 0.001471666, 0.001754197, 0.001977821, 0.000114318, 0.000567355, 0.001666137, 0.001926326, 0.0017& +&30817, 0.00174328, 0.000840521, 0.000784333, 0.000821898, 0.000667074, 3.9889e-05, 0.001580212, 0.001380898, 9.9149e-05,& +& 0.000432886, 0.001840559, 0.001927205, 0.001796004, 0.00117297, 0.001838602, 0.001834399, 1.6619e-05, 5.545e-06, 0.0003& +&15552, 0.001676212, 0.0002964, 0.001658435, 0.001642164, 0.001776656, 0.001628294, 0.001771157, 0.001827545, 0.001827674& +&, 0.000533564, 0.001663735, 0.000469882, 0.001619657, 0.001179472, 0.00111563, 0.001105384, 0.001015052, 0.001783653, 0.& +&001775308, 0.000577103, 0.00183738, 0.000539311, 0.001835511, 0.00184632, 0.000522977, 0.001779363, 0.000323347, 0.00025& +&7823, 0.001719801, 0.001693321, 3.2096e-05, 1.5417e-05, 0.000822253, 0.000774128, 0.001287255, 0.001765373, 0.001787037,& +& 0.001859193, 0.001773903, 0.001787203, 0.001510616, 0.001561342, 0.001713916, 0.001755196, 0.000412952, 0.00047365, 4.3& +&493e-05, 0.001085213, 0.001340896, 8.4e-08, 1.3504e-05, 0.001412134, 0.001682895, 0.000251776, 0.000542782, 0.001824909,& +& 0.001806367, 0.001818339, 0.001833788, 0.000397087, 0.000516283, 0.001804543, 0.001840138, 0.000877802, 0.001223958, 0.& +&000821097, 0.000999835, 8.1253e-05, 0.001547323, 0.001722502, 0.000383358, 0.001787263, 0.000410458, 0.001832419, 0.0011& +&98198, 0.001745729, 0.001749905, 0.001842924, 0.001751658, 0.00176143, 0.001526546, 0.001583548, 0.000332425, 0.00040533& +&4, 0.001663263, 0.00171691, 5.5243e-05, 9.962e-06, 0.001001644, 0.001320549, 0.001384005, 0.001696561, 0.000267182, 0.00& +&0616128, 0.001793451, 0.001772803, 0.001790095, 0.001810954, 0.000437211, 0.000596011, 0.00178359, 0.001820838, 0.000814& +&659, 0.001241567, 0.000721004, 0.000944908, 8.3421e-05, 0.001546329, 0.001735613, 0.000432983, 0.001746843, 0.000476659,& +& 0.001822249, 0.00162686, 0.014946481, 0.012628105, 0.012429864, 0.013540727, 0.011969164, 0.013319737, 0.013354336, 0.0& +&12880311, 0.012553003, 0.01393788, 0.014072217, 0.015702906, 0.015926112, 0.014779729, 0.00441819, 0.000223023, 0.015211& +&626, 0.015590266, 0.011501543, 0.010049293, 0.012434307, 0.014434488, 0.014600449, 0.006520503, 0.013055371, 0.013068037& +&, 0.01394918, 0.001836314, 0.012861312, 0.013577274, 0.015158725, 0.013377813, 0.012988643, 0.013237896, 0.006329147, 0.& +&006107449, 0.014613041, 0.015412256, 0.00848109, 0.015682307, 0.015867724, 0.015019831, 0.012362405, 0.013155438, 0.0153& +&4035, 0.01442311, 0.01521841, 0.012682127, 0.003782333 /) +real(wp), parameter, dimension(991) :: spot_hexanol_xtb = (/ -0.065375022, -0.011093791, 0.075121165, -0.083379715, 0.04& +&2817873, 0.062862561, -0.040955103, -0.075255036, -0.052581354, -0.086495207, 0.100115522, 0.106337817, 0.035366573, 0.0& +&44997161, -0.086808364, -0.078440413, -0.086433885, -0.07424443, 0.011122352, 0.016020366, -0.051424142, -0.034871759, -& +&0.029668733, -0.061513785, -0.047148478, -0.059834401, -0.069820019, -0.077430931, -0.01327685, -0.064886641, -0.0539579& +&93, -0.07997109, 0.018809633, -0.017369692, -0.086335365, -0.090199745, -0.026334728, -0.073507171, -0.066198337, -0.076& +&644451, 0.093233824, 0.105685911, -0.007348445, -0.084897019, -0.068771398, -0.087968094, 0.036149011, 0.047358402, -0.0& +&51319319, -0.057879751, -0.045279009, -0.076614862, -0.013124723, -0.051614084, -0.073608749, -0.085511296, -0.024475162& +&, -0.01018579, -0.069005412, -0.048353385, -0.073745169, 0.034355169, 0.05635674, -0.090452259, -0.063871539, -0.0295791& +&11, -0.084331278, 0.005172748, -0.079363119, -0.073950278, 0.073281816, -0.056236353, 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0.013447756, & +&0.012522178, 0.012817207, 0.012260479, 0.01436977, 0.009076128, 0.013252526, 0.010303373, 0.005491274, 0.004436457, 0.00& +&9395411, 0.008252453, 0.01122059, 0.011020478, 0.004377426, 0.004436423, 0.009869951, 0.009698975, 0.012397211, 0.011472& +&042, 0.012092685, 0.008617427, 0.013587981, 0.011393308, 0.007472887, 0.007443534, 0.00863115, 0.004312385, 0.010137722,& +& 0.011951206, 0.016545905, 0.017817672, 0.020223367, 0.015834773, 0.018168347, 0.016258589, 0.018880322, 0.017350084, 0.& +&017649843, 0.0164945, 0.016544438, 0.0152482, 0.020050164, 0.014321563, 0.018349469, 0.011496631, 0.01997411, 0.01136268& +&8, 0.021047433, 0.014461287, 0.018846392, 0.017446618, 0.018109778, 0.013212816, 0.019736664, 0.016700884, 0.018928187, & +&0.016325281, 0.021711705, 0.013425977, 0.018200745, 0.014670875, 0.019865235, 0.01517831, 0.015637346, 0.018313695, 0.01& +&7760613, 0.013776113, 0.014207677, 0.017522705, 0.012784646, 0.015673375, 0.014165092, 0.013843689, 0.012247867, 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+&25895399, 0.023808516, 0.020954499, 0.020159413, 0.034324188, 0.021624502, 0.021872939, 0.017178874, 0.042910053, 0.0234& +&44123, 0.04128899, 0.020677058, 0.0313678, 0.027326469, 0.035475553, 0.026556462, 0.033311254, 0.023437786, 0.030835105,& +& 0.024448319, 0.045185843, 0.021470243, 0.025670561, 0.020945097, 0.034924858, 0.037219525, 0.025068919, 0.018906481, 0.& +&03012847, 0.027479467, 0.027408597, 0.006374768, -0.000814615, -0.009746559, 0.007587302, -0.003024114, 0.002232125, -0.& +&004597328, 0.000789187, 0.005228216, 0.008998286, 0.002849873, 0.007138551, -0.009640737, 0.009497914, -0.011981518, 0.0& +&09129556, -0.017388254, 0.00642191, -0.02181443, 0.003356306, -0.000765341, 0.004908372, -0.006252084, 0.005199204, -0.0& +&10523525, 0.001480002, -0.002654038, 0.007647226, -0.023025829, 0.008045022, -0.002292981, 0.009465665, -0.025735558, -0& +&.010968015, 0.004065683, -0.033256352, 0.00123668, -0.002526648, 0.003804489, 0.009325373, 0.006454529, 0.008999151, 0.0& +&07631823, 0.005326006, 0.005069141, 0.007451028, 0.007159379, 0.009166643, 0.008695862, 0.009617829, 0.009177685, 0.0074& +&73847, 0.005708804, 0.008963729, 0.007102998, 0.003386563, 0.002193337, 0.007253457, 0.005732752, 0.009249035, 0.0088069& +&69, 0.002987797, 0.002375104, 0.008359831, 0.007603453, 0.009592908, 0.008659309, 0.007820149, 0.005514104, 0.0092447, 0& +&.008018968, 0.004239067, 0.006261367, 0.005472607, 0.002622168, 0.008475235, 0.009452707, 0.010812929, 0.010167622, 0.01& +&2530156, 0.009756883, 0.009463196, 0.008569431, 0.011286858, 0.010424481, 0.011605475, 0.01087521, 0.010407462, 0.009751& +&393, 0.01179976, 0.008604956, 0.009114242, 0.006527714, 0.008249566, 0.00471252, 0.011611588, 0.008055149, 0.012324964, & +&0.011370444, 0.007553497, 0.005526187, 0.012179387, 0.010314772, 0.012288617, 0.010578066, 0.011666099, 0.007266945, 0.0& +&11158683, 0.009264948, 0.005352952, 0.010702735, 0.008357813, 0.008888704, 0.006520958, 0.01168663, 0.01181918, 0.013624& +&136, 0.020878468, 0.007638563, 0.020988476, 0.021196242, 0.023570731, 0.017643928, 0.020696649, 0.011551001, 0.016078713& +&, 0.010548644, 0.016016836, -0.015998776, 0.001538874, 0.021306621, -0.00395643, 0.021630334, 0.009766194, 0.024502409, & +&0.007007499, 0.023031032, 0.013641966, 0.017971054, 0.02134451, 0.025811402, 0.01308824, 0.020719573, 0.00939188, 0.0186& +&2026, 0.005185333, 0.019448521, -0.001449952, 0.023174565, 0.005379322, 0.019095496, -0.010895369, 0.014830708, 0.023241& +&104, -0.003822274, 0.023945331, 0.026258278, 0.017406785, 0.014876386, 0.007474691, -0.008705079, -0.012828398, 0.009569& +&04, -0.017644292, -0.007739779, -0.0097427, -0.002040269, 0.004994261, 0.012167031, 0.002593177, 0.008975738, -0.0482569& +&28, -0.01501684, -0.01451751, 0.014198193, -0.043201943, 0.002290996, -0.025143478, 0.007484356, -0.002668748, 0.0047337& +&33, -0.03393629, -0.006623205, -0.011156273, 0.004243419, -0.004088474, 0.009827403, -0.027232981, 0.012743545, -0.00442& +&3944, 0.014228777, -0.030274811, -0.022655097, 0.001017453, -0.046970348, -0.020002116, -0.001563209, 0.00380315, 0.0097& +&19109, 0.006191874, 0.009131319, 0.008581909, 0.005542971, 0.004376305, 0.0043848, 0.007586638, 0.004124666, 0.007379718& +&, 0.009266574, 0.009999952, 0.009106006, 0.009845574, 0.009750197, 0.009556464, 0.008137304, 0.009030686, 0.007464682, 0& +&.008387637, 0.00724474, 0.006464778, 0.007753255, 0.006879046, 0.008634764, 0.008232885, 0.008208006, 0.009893652, 0.007& +&832794, 0.009551135, 0.009008114, 0.007975099, 0.010083028, 0.007427944, 0.006508054, 0.00941059, 0.008990447, 0.0046363& +&92, 0.003478026, 0.006053237, 0.005452317, 0.009299238, 0.009768754, 0.010231684, 0.010598647, 0.010334107, 0.010549173,& +& 0.00836668, 0.008900932, 0.009955931, 0.010140823, 0.007889059, 0.00836979, 0.00752006, 0.008475867, 0.009499419, 0.004& +&190048, 0.007157247, 0.008687803, 0.009903236, 0.004601258, 0.008145666, 0.011224461, 0.011273814, 0.010612222, 0.010887& +&497, 0.005282744, 0.007356337, 0.010399107, 0.010629667, 0.007798489, 0.009347704, 0.008177848, 0.009108457, 0.007567424& +&, 0.008589064, 0.009683917, 0.008309386, 0.011226917, 0.006189305, 0.011022385, 0.008055757, 0.007332548, 0.007591474, 0& +&.009058995, 0.007713049, 0.008331767, 0.005764567, 0.006706885, 0.006792365, 0.007455935, 0.008334982, 0.008777354, 0.00& +&6567701, 0.006453069, 0.006238633, 0.008365964, 0.005678489, 0.00833905, 0.001607805, 0.006613412, 0.008904234, 0.009365& +&22, 0.007881104, 0.008982482, 0.00259484, 0.005512374, 0.008274941, 0.009158873, 0.005000234, 0.008121657, 0.00656467, 0& +&.008099442, 0.006729589, 0.005672474, 0.007811669, 0.007057404, 0.008914363, 0.003947074, 0.009177732, -0.001748467, 0.0& +&56670487, 0.083052097, 0.072201343, 0.083714172, 0.029671032, 0.08387762, 0.087547882, 0.074934924, 0.079288126, 0.06525& +&8736, 0.068562158, 0.040396987, 0.043882929, 0.028818294, 0.007868038, -0.011597962, 0.054337403, 0.068944713, 0.0202548& +&88, 0.035705806, 0.067051765, 0.082679402, 0.052849241, 0.072073185, 0.083052812, 0.086903408, 0.039618036, 0.048031939,& +& 0.080928406, 0.088591298, 0.058631491, 0.069954251, 0.071128789, 0.07841085, 0.012145235, 0.020346862, 0.054442618, 0.0& +&74221947, 0.018948533, 0.048311682, 0.057637177, 0.027782598, 0.072584195, 0.08337489, 0.044692389, 0.088220308, 0.06419& +&8184, 0.079635141, 0.009616143 /) diff --git a/DB/xtb/iodobenzene.fh b/DB/xtb/iodobenzene.fh new file mode 100644 index 0000000..72d90dd --- /dev/null +++ b/DB/xtb/iodobenzene.fh @@ -0,0 +1,448 @@ +!>COSMO file for iodobenzene from xtb +real(wp), parameter :: area_iodobenzene_xtb = 276.0299347848005, volume_iodobenzene_xtb = 0, energy_iodobenzene_xtb = -1& +&9.1925082318 +integer, parameter, dimension(12) :: aid_iodobenzene_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12 /) +real(wp), parameter, dimension(12,3) :: axyz_iodobenzene_xtb = reshape(btoa*(/ [0.0, 0.0, 6.45313218325332], [0.0, 0.0, & +&2.43560967987825], [2.29652804794736, 0.0, 1.15922792627727], [-2.29652804794736, 0.0, 1.15922792627727], [2.27711618777& +&034, 0.0, -1.47565540119383], [-2.27711618777034, 0.0, -1.47565540119383], [0.0, 0.0, -2.79455828641206], [4.07422561567& +&603, 0.0, 2.18078083172411], [-4.07422561567603, 0.0, 2.18078083172411], [4.06232753660344, 0.0, -2.48915245702673], [-4& +&.06232753660344, 0.0, -2.48915245702673], [0.0, 0.0, -4.84674723630148] /), shape(axyz_iodobenzene_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(12) :: aelement_iodobenzene_xtb = (/ 'i', 'c', 'c', 'c', 'c', 'c', 'c', 'h', 'h',& +& 'h', 'h', 'h' /) +integer, parameter, dimension(619) :: sid_iodobenzene_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & +&1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & +&1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & +&2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, & +&3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, & +&3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, & +&4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, & +&5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, & +&6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, & +&6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, & +&7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, & +&8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, & +&9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 10, 10, 1& +&0, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 1& +&0, 10, 10, 10, 10, 10, 10, 10, 10, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 1& +&1, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 1& +&2, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 1& +&2 /) +real(wp), parameter, dimension(619,3) :: sxyz_iodobenzene_xtb = reshape(btoa*(/ [4.384164202, 0.0, 6.453132183], [-4.384& +&164202, 0.0, 6.453132183], [0.0, 4.384164202, 6.453132183], [0.0, -4.384164202, 6.453132183], [0.0, 0.0, 10.837296386], & +&[2.531198382, 2.531198382, 8.984330566], [-2.531198382, 2.531198382, 8.984330566], [2.531198382, -2.531198382, 8.9843305& +&66], [-2.531198382, -2.531198382, 8.984330566], [2.531198382, 2.531198382, 3.921933801], [-2.531198382, 2.531198382, 3.9& +&21933801], [2.531198382, -2.531198382, 3.921933801], [-2.531198382, -2.531198382, 3.921933801], [0.811577342, 0.81157734& +&2, 10.684394429], [-0.811577342, 0.811577342, 10.684394429], [0.811577342, -0.811577342, 10.684394429], [-0.811577342, -& +&0.811577342, 10.684394429], [0.811577342, 4.231262245, 7.264709525], [-0.811577342, 4.231262245, 7.264709525], [0.811577& +&342, -4.231262245, 7.264709525], [-0.811577342, -4.231262245, 7.264709525], [0.811577342, 4.231262245, 5.641554841], [-0& +&.811577342, 4.231262245, 5.641554841], [0.811577342, -4.231262245, 5.641554841], [-0.811577342, -4.231262245, 5.64155484& +&1], [4.231262245, 0.811577342, 7.264709525], [-4.231262245, 0.811577342, 7.264709525], [4.231262245, -0.811577342, 7.264& +&709525], [-4.231262245, -0.811577342, 7.264709525], [4.231262245, 0.811577342, 5.641554841], [-4.231262245, 0.811577342,& +& 5.641554841], [4.231262245, -0.811577342, 5.641554841], [-4.231262245, -0.811577342, 5.641554841], [3.026919245, 3.0269& +&19245, 7.399924411], [-3.026919245, 3.026919245, 7.399924411], [3.026919245, -3.026919245, 7.399924411], [-3.026919245, & +&-3.026919245, 7.399924411], [3.026919245, 3.026919245, 5.506339955], [-3.026919245, 3.026919245, 5.506339955], [3.026919& +&245, -3.026919245, 5.506339955], [-3.026919245, -3.026919245, 5.506339955], [3.026919245, 0.946792228, 9.480051428], [-3& +&.026919245, 0.946792228, 9.480051428], [3.026919245, -0.946792228, 9.480051428], [-3.026919245, -0.946792228, 9.48005142& +&8], [0.946792228, 3.026919245, 9.480051428], [-0.946792228, 3.026919245, 9.480051428], [0.946792228, -3.026919245, 9.480& +&051428], [-0.946792228, -3.026919245, 9.480051428], [1.734767623, 1.734767623, 10.086595867], [-1.734767623, 1.734767623& +&, 10.086595867], 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-4.695804719], [-4.48& +&5574519, -0.423246982, -4.695804719], [-4.485574519, 2.206652262, -2.912399439], [-4.485574519, -2.206652262, -2.9123994& +&39], [-6.268979798, 0.423246982, -2.065905475], [-6.268979798, -0.423246982, -2.065905475], [-6.268979798, 0.423246982, & +&-2.912399439], [-6.268979798, -0.423246982, -2.912399439], [-5.640900976, 1.57857344, -1.995389346], [-5.640900976, -1.5& +&7857344, -1.995389346], [-5.640900976, 1.57857344, -2.982915568], [-5.640900976, -1.57857344, -2.982915568], [-5.6409009& +&76, 0.493763111, -4.067725897], [-5.640900976, -0.493763111, -4.067725897], [-4.556090648, 1.57857344, -4.067725897], [-& +&4.556090648, -1.57857344, -4.067725897], [-4.967028942, 0.904701405, -4.384045846], [-4.967028942, -0.904701405, -4.3840& +&45846], [-4.967028942, 1.894893389, -3.393853862], [-4.967028942, -1.894893389, -3.393853862], [-5.957220925, 0.90470140& +&5, -1.584451052], [-5.957220925, -0.904701405, -1.584451052], [-5.957220925, 0.904701405, -3.393853862], [-5.957220925, & +&-0.904701405, -3.393853862], [-5.15606685, 2.007815862, -2.489152457], [-5.15606685, -2.007815862, -2.489152457], [-6.07& +&0143398, 1.093739313, -2.489152457], [-6.070143398, -1.093739313, -2.489152457], [-5.15606685, 0.0, -4.496968319], [-6.0& +&70143398, 0.0, -1.395413144], [-6.070143398, 0.0, -3.58289177], [-4.062327537, 1.093739313, -4.496968319], [-4.062327537& +&, -1.093739313, -4.496968319], [-4.062327537, 2.007815862, -3.58289177], [-4.062327537, -2.007815862, -3.58289177], [0.0& +&, 0.0, -7.133139639], [1.320049269, 1.320049269, -6.166796506], [-1.320049269, 1.320049269, -6.166796506], [1.320049269,& +& -1.320049269, -6.166796506], [-1.320049269, -1.320049269, -6.166796506], [0.423246982, 0.423246982, -7.053399498], [-0.& +&423246982, 0.423246982, -7.053399498], [0.423246982, -0.423246982, -7.053399498], [-0.423246982, -0.423246982, -7.053399& +&498], [1.57857344, 1.57857344, -5.340510348], [-1.57857344, 1.57857344, -5.340510348], [1.57857344, -1.57857344, -5.3405& +&10348], [-1.57857344, -1.57857344, -5.340510348], [1.57857344, 0.493763111, -6.425320676], [-1.57857344, 0.493763111, -6& +&.425320676], [1.57857344, -0.493763111, -6.425320676], [-1.57857344, -0.493763111, -6.425320676], [0.493763111, 1.578573& +&44, -6.425320676], [-0.493763111, 1.57857344, -6.425320676], [0.493763111, -1.57857344, -6.425320676], [-0.493763111, -1& +&.57857344, -6.425320676], [0.904701405, 0.904701405, -6.741640625], [-0.904701405, 0.904701405, -6.741640625], [0.904701& +&405, -0.904701405, -6.741640625], [-0.904701405, -0.904701405, -6.741640625], [0.904701405, 1.894893389, -5.751448641], & +&[-0.904701405, 1.894893389, -5.751448641], [0.904701405, -1.894893389, -5.751448641], [-0.904701405, -1.894893389, -5.75& +&1448641], [1.894893389, 0.904701405, -5.751448641], [-1.894893389, 0.904701405, -5.751448641], [1.894893389, -0.90470140& +&5, -5.751448641], [-1.894893389, -0.904701405, -5.751448641], [1.093739313, 0.0, -6.854563098], [-1.093739313, 0.0, -6.8& +&54563098], [2.007815862, 0.0, -5.94048655], [-2.007815862, 0.0, -5.94048655], [0.0, 1.093739313, -6.854563098], [0.0, -1& +&.093739313, -6.854563098], [0.0, 2.007815862, -5.94048655], [0.0, -2.007815862, -5.94048655] /), shape(sxyz_iodobenzene_& +&xtb),order=(/2,1/)) +real(wp), parameter, dimension(619) :: sarea_iodobenzene_xtb = (/ 0.258933624, 0.258933624, 0.258933624, 0.258933624, 0.& +&258933624, 0.662421308, 0.662421308, 0.662421308, 0.662421308, 0.662421308, 0.662421308, 0.662421308, 0.662421308, 0.555& +&41919, 0.55541919, 0.55541919, 0.55541919, 0.55541919, 0.55541919, 0.55541919, 0.55541919, 0.55541919, 0.55541919, 0.555& +&41919, 0.55541919, 0.55541919, 0.55541919, 0.55541919, 0.55541919, 0.55541919, 0.55541919, 0.55541919, 0.55541919, 0.672& +&504489, 0.672504489, 0.672504489, 0.672504489, 0.672504489, 0.672504489, 0.672504489, 0.672504489, 0.672504489, 0.672504& +&489, 0.672504489, 0.672504489, 0.672504489, 0.672504489, 0.672504489, 0.672504489, 0.649011132, 0.649011132, 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0.610796& +&623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.241185721& +&, 0.241185721, 0.241185721, 0.617017436, 0.617017436, 0.617017436, 0.617017436, 0.517349488, 0.517349488, 0.517349488, 0& +&.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.62& +&6409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.62640& +&9493, 0.626409493, 0.626409493, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.60452642& +&5, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, & +&0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.6& +&10796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.070423299, 0.070423299, 0.180161591, 0.180161591, 0.1510& +&59761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.1829039& +&57, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367,& +& 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.& +&178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.070423299, 0.180& +&161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059& +&761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367& +&, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0& +&.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.07& +&0423299, 0.070423299, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.15105& +&9761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.18290395& +&7, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, & +&0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.1& +&78345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.070423299, 0.180161591, 0.180161591, 0.151059761, 0.1510& +&59761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.1829039& +&57, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367,& +& 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.& +&178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.180& +&161591, 0.180161591, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903& +&957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957& +&, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0& +&.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.17& +&8345189, 0.178345189, 0.178345189 /) +real(wp), parameter, dimension(619) :: su_iodobenzene_xtb = (/ -0.002486694, -0.002486694, -0.002501597, -0.002501597, -& +&0.002596372, -0.002580189, -0.002580189, -0.002580189, -0.002580189, -7.8176e-05, -7.8176e-05, -7.8176e-05, -7.8176e-05,& +& -0.002594126, -0.002594126, -0.002594126, -0.002594126, -0.00254213, -0.00254213, -0.00254213, -0.00254213, -0.00250255& +&3, -0.002502553, -0.002502553, -0.002502553, -0.002545994, -0.002545994, -0.002545994, -0.002545994, -0.002397849, -0.00& +&2397849, -0.002397849, -0.002397849, -0.002541301, -0.002541301, -0.002541301, -0.002541301, -0.002533717, -0.002533717,& +& -0.002533717, -0.002533717, -0.002572684, -0.002572684, -0.002572684, -0.002572684, -0.002579646, -0.002579646, -0.0025& +&79646, -0.002579646, -0.002589854, -0.002589854, -0.002589854, -0.002589854, -0.002572168, -0.002572168, -0.002572168, -& +&0.002572168, -0.00260879, -0.00260879, -0.00260879, -0.00260879, -0.00255991, -0.00255991, -0.00255991, -0.00255991, -0.& +&002405571, -0.002405571, -0.002405571, -0.002405571, -0.002516468, -0.002516468, -0.002516468, -0.002516468, -0.00251358& +&3, -0.002513583, -0.002513583, -0.002513583, -0.002599101, -0.002599101, -0.002556684, -0.002556684, -0.00256819, -0.002& +&56819, -0.002587987, -0.002587987, -0.002636373, -0.002636373, -4.7677e-05, -4.7677e-05, 3.8297e-05, 3.8297e-05, 3.8297e& +&-05, 3.8297e-05, -0.000275701, -0.000275701, -0.000275701, -0.000275701, 0.000260735, 0.000260735, 0.000260735, 0.000260& +&735, 0.000105455, 0.000105455, 0.000105455, 0.000105455, -0.000263684, -0.000263684, -0.000263684, -0.000263684, 5.0617e& +&-05, 5.0617e-05, 5.0617e-05, 5.0617e-05, 7.7663e-05, 7.7663e-05, 7.7663e-05, 7.7663e-05, 0.000181049, 0.000181049, 0.000& +&181049, 0.000181049, 4.6113e-05, 4.6113e-05, -0.000133368, -0.000133368, 0.000539047, 0.000539047, 0.001081989, 6.2174e-& +&05, 6.2174e-05, 0.001052835, 0.001052835, 3.518e-06, 3.518e-06, 0.000112124, -0.000239968, 0.000112124, -0.000239968, 4.& +&2607e-05, -0.000152807, 4.2607e-05, -0.000152807, 0.000742794, 0.000742794, 0.001202858, 0.001202858, 0.001051447, 0.001& +&051447, 0.000424932, 0.000424932, 0.000374819, 0.000374819, -0.000105299, -0.000105299, 0.000500876, 0.000500876, 0.0005& +&16866, -6.5796e-05, 0.000516866, -6.5796e-05, 4.0028e-05, -0.000385841, 4.0028e-05, -0.000385841, 0.000873197, 0.0008731& +&97, 0.000664501, 0.000664501, 0.000291423, -0.00041453, 0.000291423, -0.00041453, 0.001084828, 0.001084828, 0.000410544,& +& -4.3417e-05, 0.000353411, -0.000499628, -0.000499628, -7.4109e-05, -7.4109e-05, 0.001081989, 6.2174e-05, 6.2174e-05, 0.& +&001052835, 0.001052835, 3.518e-06, 3.518e-06, -0.000239968, 0.000112124, -0.000239968, 0.000112124, -0.000152807, 4.2607& +&e-05, -0.000152807, 4.2607e-05, 0.000742794, 0.000742794, 0.001202858, 0.001202858, 0.001051447, 0.001051447, 0.00042493& +&2, 0.000424932, 0.000374819, 0.000374819, -0.000105299, -0.000105299, 0.000500876, 0.000500876, -6.5796e-05, 0.000516866& +&, -6.5796e-05, 0.000516866, -0.000385841, 4.0028e-05, -0.000385841, 4.0028e-05, 0.000873197, 0.000873197, 0.000664501, 0& +&.000664501, -0.00041453, 0.000291423, -0.00041453, 0.000291423, 0.001084828, 0.001084828, 0.000410544, -4.3417e-05, 0.00& +&0353411, -0.000499628, -0.000499628, -7.4109e-05, -7.4109e-05, 0.001150224, -3.1494e-05, -3.1494e-05, 0.000225364, 1.777& +&e-06, 1.777e-06, 0.001232795, 0.001232795, 0.001163269, 0.001163269, -1.345e-06, -0.000154509, -1.345e-06, -0.000154509,& +& 0.000122219, -8.3032e-05, 0.000122219, -8.3032e-05, 0.001265633, 0.001265633, 0.000830027, 0.000830027, 0.000534181, 0.& +&000534181, 0.001113137, 0.001113137, 0.000773984, 0.000773984, 0.000616364, 3.0641e-05, 0.000616364, 3.0641e-05, 0.00121& +&9992, 0.001219992, 0.000144012, -0.000262879, 0.000144012, -0.000262879, 0.000679762, 1.192e-06, 0.000679762, 1.192e-06,& +& 0.000706616, 0.000706616, 0.000953675, 0.000953675, 0.000336772, -0.000201627, 0.000336772, -0.000201627, 0.001155954, & +&0.001155954, 0.001253398, 0.000329531, 0.000162997, 0.000409843, 0.000409843, -2.71e-05, -2.71e-05, 7.7552e-05, 7.7552e-& +&05, 0.001150224, -3.1494e-05, -3.1494e-05, 0.000225364, 1.777e-06, 1.777e-06, 0.001232795, 0.001232795, 0.001163269, 0.0& +&01163269, -0.000154509, -1.345e-06, -0.000154509, -1.345e-06, -8.3032e-05, 0.000122219, -8.3032e-05, 0.000122219, 0.0012& +&65633, 0.001265633, 0.000830027, 0.000830027, 0.000534181, 0.000534181, 0.001113137, 0.001113137, 0.000773984, 0.0007739& +&84, 3.0641e-05, 0.000616364, 3.0641e-05, 0.000616364, 0.001219992, 0.001219992, -0.000262879, 0.000144012, -0.000262879,& +& 0.000144012, 1.192e-06, 0.000679762, 1.192e-06, 0.000679762, 0.000706616, 0.000706616, 0.000953675, 0.000953675, -0.000& +&201627, 0.000336772, -0.000201627, 0.000336772, 0.001155954, 0.001155954, 0.001253398, 0.000329531, 0.000162997, 0.00040& +&9843, 0.000409843, -2.71e-05, -2.71e-05, 7.7552e-05, 7.7552e-05, -4.6593e-05, -4.6593e-05, 0.000188969, 0.000770917, 0.0& +&00770917, 0.000770917, 0.000770917, 0.000553597, 0.000553597, 0.000553597, 0.000553597, -0.000146747, -0.000146747, -0.0& +&00146747, -0.000146747, 2.6811e-05, 2.6811e-05, 2.6811e-05, 2.6811e-05, 9.7292e-05, 9.7292e-05, 9.7292e-05, 9.7292e-05, & +&0.001114089, 0.001114089, 0.001114089, 0.001114089, 0.001038692, 0.001038692, 0.001038692, 0.001038692, 0.001124516, 0.0& +&01124516, 0.001124516, 0.001124516, -1.8138e-05, -1.8138e-05, -1.8138e-05, -1.8138e-05, 0.000268766, 0.000268766, 0.0002& +&68766, 0.000268766, 0.00010154, 0.00010154, 0.00010154, 0.00010154, -2.5093e-05, -2.5093e-05, -2.5093e-05, -2.5093e-05, & +&0.001010526, 0.001010526, 0.000115388, 0.000115388, 0.001117273, 0.001117273, -0.0002658, -0.0002658, 0.000509707, 0.000& +&509707, 0.002824281, 0.001073966, 0.002848468, 0.002848468, 0.002183271, 0.002183271, 6.057e-06, 6.057e-06, 0.002930178,& +& 0.002930178, 0.002701619, 0.002701619, 0.002533783, 0.002533783, 0.001119188, 0.001119188, 0.002927346, 0.002927346, 0.& +&00145436, 0.00145436, 0.002857664, 0.002857664, 0.001438487, 0.001438487, 0.002979128, 0.002979128, 0.001376442, 0.00137& +&6442, 0.000526805, 0.000526805, 0.002914105, 0.002914105, 0.002864096, 0.002943477, 0.001340832, 0.00066547, 0.00066547,& +& 1.397e-06, 1.397e-06, 0.002824281, 0.001073966, 0.002848468, 0.002848468, 0.002183271, 0.002183271, 6.057e-06, 6.057e-0& +&6, 0.002930178, 0.002930178, 0.002701619, 0.002701619, 0.002533783, 0.002533783, 0.001119188, 0.001119188, 0.002927346, & +&0.002927346, 0.00145436, 0.00145436, 0.002857664, 0.002857664, 0.001438487, 0.001438487, 0.002979128, 0.002979128, 0.001& +&376442, 0.001376442, 0.000526805, 0.000526805, 0.002914105, 0.002914105, 0.002864096, 0.002943477, 0.001340832, 0.000665& +&47, 0.00066547, 1.397e-06, 1.397e-06, 0.002928571, 0.001115655, 0.002872873, 0.002872873, 0.002221716, 5.1919e-05, 0.002& +&221716, 5.1919e-05, 6.345e-06, 6.345e-06, 0.002771691, 0.002771691, 0.002950567, 0.002950567, 0.001131319, 0.001131319, & +&0.002595151, 0.002595151, 0.002955892, 0.002955892, 0.001396601, 0.001396601, 0.002798773, 0.002798773, 0.001473875, 0.0& +&01473875, 0.001399558, 0.001399558, 0.00296961, 0.00296961, 0.00055159, 0.00055159, 0.002848089, 0.002848089, 0.00292737& +&, 0.001385773, 0.002955204, 0.000669302, 0.000669302, 1.213e-06, 1.213e-06, 0.002928571, 0.001115655, 0.002872873, 0.002& +&872873, 5.1919e-05, 0.002221716, 5.1919e-05, 0.002221716, 6.345e-06, 6.345e-06, 0.002771691, 0.002771691, 0.002950567, 0& +&.002950567, 0.001131319, 0.001131319, 0.002595151, 0.002595151, 0.002955892, 0.002955892, 0.001396601, 0.001396601, 0.00& +&2798773, 0.002798773, 0.001473875, 0.001473875, 0.001399558, 0.001399558, 0.00296961, 0.00296961, 0.00055159, 0.00055159& +&, 0.002848089, 0.002848089, 0.00292737, 0.001385773, 0.002955204, 0.000669302, 0.000669302, 1.213e-06, 1.213e-06, 0.0029& +&71789, 0.00182394, 0.00182394, 0.00182394, 0.00182394, 0.002955347, 0.002955347, 0.002955347, 0.002955347, 0.0, 0.0, 0.0& +&, 0.0, 0.002565114, 0.002565114, 0.002565114, 0.002565114, 0.002517443, 0.002517443, 0.002517443, 0.002517443, 0.0029267& +&02, 0.002926702, 0.002926702, 0.002926702, 0.000437408, 0.000437408, 0.000437408, 0.000437408, 0.000444428, 0.000444428,& +& 0.000444428, 0.000444428, 0.002920379, 0.002920379, 0.001023517, 0.001023517, 0.002947767, 0.002947767, 0.000995056, 0.& +&000995056 /) +real(wp), parameter, dimension(619) :: spot_iodobenzene_xtb = (/ -0.030759904, -0.030759904, -0.036896825, -0.036896825,& +& -0.046119336, -0.042450376, -0.042450376, -0.042450376, -0.042450376, -0.018517397, -0.018517397, -0.018517397, -0.0185& +&17397, -0.045859312, -0.045859312, -0.045859312, -0.045859312, -0.039145345, -0.039145345, -0.039145345, -0.039145345, -& +&0.033819188, -0.033819188, -0.033819188, -0.033819188, -0.035512873, -0.035512873, -0.035512873, -0.035512873, -0.024934& +&25, -0.02493425, -0.02493425, -0.02493425, -0.03804388, -0.03804388, -0.03804388, -0.03804388, -0.029899945, -0.02989994& +&5, -0.029899945, -0.029899945, -0.043175602, -0.043175602, -0.043175602, -0.043175602, -0.043910823, -0.043910823, -0.04& +&3910823, -0.043910823, -0.044776624, -0.044776624, -0.044776624, -0.044776624, -0.041101056, -0.041101056, -0.041101056,& +& -0.041101056, -0.028300532, -0.028300532, -0.028300532, -0.028300532, -0.039663082, -0.039663082, -0.039663082, -0.0396& +&63082, -0.019002274, -0.019002274, -0.019002274, -0.019002274, -0.03591309, -0.03591309, -0.03591309, -0.03591309, -0.03& +&2708834, -0.032708834, -0.032708834, -0.032708834, -0.045027918, -0.045027918, -0.04040123, -0.04040123, -0.045330644, -& +&0.045330644, -0.042230509, -0.042230509, -0.027565993, -0.027565993, -0.008186031, -0.008186031, -0.034768299, -0.034768& +&299, -0.034768299, -0.034768299, -0.013976103, -0.013976103, -0.013976103, -0.013976103, -0.003346024, -0.003346024, -0.& +&003346024, -0.003346024, -0.00839176, -0.00839176, -0.00839176, -0.00839176, -0.022855252, -0.022855252, -0.022855252, -& +&0.022855252, 0.001591752, 0.001591752, 0.001591752, 0.001591752, -0.009981391, -0.009981391, -0.009981391, -0.009981391,& +& -0.005707169, -0.005707169, -0.005707169, -0.005707169, -0.010751754, -0.010751754, -0.03011047, -0.03011047, 0.0014073& +&65, 0.001407365, 0.022846042, 0.001077503, 0.001077503, 0.001764851, 0.001764851, 0.024200533, 0.024200533, -8.9131e-05,& +& -0.003968041, -8.9131e-05, -0.003968041, 0.005884266, 0.002635155, 0.005884266, 0.002635155, 0.021297266, 0.021297266, & +&0.023314627, 0.023314627, 0.009765516, 0.009765516, 0.015166447, 0.015166447, 0.006056658, 0.006056658, -0.014126017, -0& +&.014126017, -0.01415222, -0.01415222, -0.000332782, -0.011772965, -0.000332782, -0.011772965, 0.012701134, 0.004354128, & +&0.012701134, 0.004354128, 0.0146124, 0.0146124, 0.024479696, 0.024479696, 0.007404799, -0.00123822, 0.007404799, -0.0012& +&3822, 0.017673539, 0.017673539, -0.01219659, 0.018579022, 0.032018743, -0.010270709, -0.010270709, 0.008619179, 0.008619& +&179, 0.022846042, 0.001077503, 0.001077503, 0.001764851, 0.001764851, 0.024200533, 0.024200533, -0.003968041, -8.9131e-0& +&5, -0.003968041, -8.9131e-05, 0.002635155, 0.005884266, 0.002635155, 0.005884266, 0.021297266, 0.021297266, 0.023314627,& +& 0.023314627, 0.009765516, 0.009765516, 0.015166447, 0.015166447, 0.006056658, 0.006056658, -0.014126017, -0.014126017, & +&-0.01415222, -0.01415222, -0.011772965, -0.000332782, -0.011772965, -0.000332782, 0.004354128, 0.012701134, 0.004354128,& +& 0.012701134, 0.0146124, 0.0146124, 0.024479696, 0.024479696, -0.00123822, 0.007404799, -0.00123822, 0.007404799, 0.0176& +&73539, 0.017673539, -0.01219659, 0.018579022, 0.032018743, -0.010270709, -0.010270709, 0.008619179, 0.008619179, 0.03025& +&2961, 0.010076669, 0.010076669, 0.040620924, 0.016503519, 0.016503519, 0.028270829, 0.028270829, 0.034504424, 0.03450442& +&4, 0.00934803, 0.006221117, 0.00934803, 0.006221117, 0.014335267, 0.011816015, 0.014335267, 0.011816015, 0.026445049, 0.& +&026445049, 0.03318714, 0.03318714, 0.017579358, 0.017579358, 0.023214494, 0.023214494, 0.036421007, 0.036421007, 0.02453& +&7254, 0.0246992, 0.024537254, 0.0246992, 0.031159841, 0.031159841, 0.010310458, 0.002151484, 0.010310458, 0.002151484, 0& +&.020404281, 0.015838936, 0.020404281, 0.015838936, 0.022396824, 0.022396824, 0.032696024, 0.032696024, 0.01554963, 0.007& +&792061, 0.01554963, 0.007792061, 0.025190854, 0.025190854, 0.035019543, 0.027854157, 0.039000039, 0.031322798, 0.0313227& +&98, 0.003657544, 0.003657544, 0.018101473, 0.018101473, 0.030252961, 0.010076669, 0.010076669, 0.040620924, 0.016503519,& +& 0.016503519, 0.028270829, 0.028270829, 0.034504424, 0.034504424, 0.006221117, 0.00934803, 0.006221117, 0.00934803, 0.01& +&1816015, 0.014335267, 0.011816015, 0.014335267, 0.026445049, 0.026445049, 0.03318714, 0.03318714, 0.017579358, 0.0175793& +&58, 0.023214494, 0.023214494, 0.036421007, 0.036421007, 0.0246992, 0.024537254, 0.0246992, 0.024537254, 0.031159841, 0.0& +&31159841, 0.002151484, 0.010310458, 0.002151484, 0.010310458, 0.015838936, 0.020404281, 0.015838936, 0.020404281, 0.0223& +&96824, 0.022396824, 0.032696024, 0.032696024, 0.007792061, 0.01554963, 0.007792061, 0.01554963, 0.025190854, 0.025190854& +&, 0.035019543, 0.027854157, 0.039000039, 0.031322798, 0.031322798, 0.003657544, 0.003657544, 0.018101473, 0.018101473, 0& +&.012684434, 0.012684434, 0.042411881, 0.027828751, 0.027828751, 0.027828751, 0.027828751, 0.039925722, 0.039925722, 0.03& +&9925722, 0.039925722, 0.010159569, 0.010159569, 0.010159569, 0.010159569, 0.016006107, 0.016006107, 0.016006107, 0.01600& +&6107, 0.023804264, 0.023804264, 0.023804264, 0.023804264, 0.033800625, 0.033800625, 0.033800625, 0.033800625, 0.02713708& +&7, 0.027137087, 0.027137087, 0.027137087, 0.033493789, 0.033493789, 0.033493789, 0.033493789, 0.008082868, 0.008082868, & +&0.008082868, 0.008082868, 0.021211375, 0.021211375, 0.021211375, 0.021211375, 0.034413644, 0.034413644, 0.034413644, 0.0& +&34413644, 0.015430282, 0.015430282, 0.015430282, 0.015430282, 0.03679181, 0.03679181, 0.040737511, 0.040737511, 0.034190& +&935, 0.034190935, 0.005185545, 0.005185545, 0.021180335, 0.021180335, 0.022706729, -0.005927877, 0.012443471, 0.01244347& +&1, -0.000478733, -0.000478733, 0.013426218, 0.013426218, 0.020459227, 0.020459227, 0.024571173, 0.024571173, 0.017969823& +&, 0.017969823, 0.022892752, 0.022892752, 0.01208897, 0.01208897, 0.006087194, 0.006087194, 0.006189303, 0.006189303, 0.0& +&12969571, 0.012969571, 0.017075917, 0.017075917, 0.026281728, 0.026281728, 0.018587254, 0.018587254, 0.021844053, 0.0218& +&44053, 0.006492289, 0.016538655, 0.027873731, -0.002169984, -0.002169984, 0.006740874, 0.006740874, 0.022706729, -0.0059& +&27877, 0.012443471, 0.012443471, -0.000478733, -0.000478733, 0.013426218, 0.013426218, 0.020459227, 0.020459227, 0.02457& +&1173, 0.024571173, 0.017969823, 0.017969823, 0.022892752, 0.022892752, 0.01208897, 0.01208897, 0.006087194, 0.006087194,& +& 0.006189303, 0.006189303, 0.012969571, 0.012969571, 0.017075917, 0.017075917, 0.026281728, 0.026281728, 0.018587254, 0.& +&018587254, 0.021844053, 0.021844053, 0.006492289, 0.016538655, 0.027873731, -0.002169984, -0.002169984, 0.006740874, 0.0& +&06740874, 0.036011202, 0.040866421, 0.037126672, 0.037126672, 0.039838447, 0.041574528, 0.039838447, 0.041574528, 0.0340& +&51787, 0.034051787, 0.03566776, 0.03566776, 0.036318422, 0.036318422, 0.034493035, 0.034493035, 0.035754472, 0.035754472& +&, 0.037749447, 0.037749447, 0.037627344, 0.037627344, 0.038504158, 0.038504158, 0.035916595, 0.035916595, 0.035072037, 0& +&.035072037, 0.036694359, 0.036694359, 0.034223684, 0.034223684, 0.035643777, 0.035643777, 0.038752864, 0.035479233, 0.03& +&7063424, 0.039567964, 0.039567964, 0.035781154, 0.035781154, 0.036011202, 0.040866421, 0.037126672, 0.037126672, 0.04157& +&4528, 0.039838447, 0.041574528, 0.039838447, 0.034051787, 0.034051787, 0.03566776, 0.03566776, 0.036318422, 0.036318422,& +& 0.034493035, 0.034493035, 0.035754472, 0.035754472, 0.037749447, 0.037749447, 0.037627344, 0.037627344, 0.038504158, 0.& +&038504158, 0.035916595, 0.035916595, 0.035072037, 0.035072037, 0.036694359, 0.036694359, 0.034223684, 0.034223684, 0.035& +&643777, 0.035643777, 0.038752864, 0.035479233, 0.037063424, 0.039567964, 0.039567964, 0.035781154, 0.035781154, 0.040431& +&403, 0.040187279, 0.040187279, 0.040187279, 0.040187279, 0.04042343, 0.04042343, 0.04042343, 0.04042343, 0.03940111, 0.0& +&3940111, 0.03940111, 0.03940111, 0.041111529, 0.041111529, 0.041111529, 0.041111529, 0.03955823, 0.03955823, 0.03955823,& +& 0.03955823, 0.040376548, 0.040376548, 0.040376548, 0.040376548, 0.038671736, 0.038671736, 0.038671736, 0.038671736, 0.0& +&41369198, 0.041369198, 0.041369198, 0.041369198, 0.040741274, 0.040741274, 0.042054649, 0.042054649, 0.040068364, 0.0400& +&68364, 0.038469721, 0.038469721 /) diff --git a/DB/xtb/isobutanol.fh b/DB/xtb/isobutanol.fh new file mode 100644 index 0000000..c965ec2 --- /dev/null +++ b/DB/xtb/isobutanol.fh @@ -0,0 +1,530 @@ +!>COSMO file for isobutanol from xtb +real(wp), parameter :: area_isobutanol_xtb = 236.4776390194745, volume_isobutanol_xtb = 0, energy_isobutanol_xtb = -17.7303726871 +integer, parameter, dimension(15) :: aid_isobutanol_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15 /) +real(wp), parameter, dimension(15,3) :: axyz_isobutanol_xtb = reshape(btoa*(/ [4.20709980024119, 0.08062628533228, 0.417& +&62013121015], [-0.34139354363228, 0.05535831693933, 0.78294022241793], [1.96120360191635, -1.23388650213488, -0.36029534& +&022105], [-0.57765375270742, 2.79474862032699, -0.10857647266057], [-2.71225176986928, -1.46165040869409, 0.118049329470& +&07], [-0.10431655559655, 0.04258431275564, 2.8490776620471], [2.03729199827146, -3.21579114042992, 0.26857057427778], [1& +&.80080291389006, -1.22104308275178, -2.43833666387824], [-2.23517958442402, 3.70013012406266, 0.73962613812437], [-0.798& +&60848067655, 2.86273002965248, -2.17021844765681], [1.09308659142645, 3.90271195034357, 0.39544789539171], [-4.392743291& +&79209, -0.59921707948607, 0.96212116439926], [-2.58116302671195, -3.41320126307586, 0.79788729336511], [-2.9921215661650& +&5, -1.5147553758703, -1.9359051135089], [5.63594666582965, -0.77934478697002, -0.31800837277792] /), shape(axyz_isobutan& +&ol_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(15) :: aelement_isobutanol_xtb = (/ 'o', 'c', 'c', 'c', 'c', 'h', 'h', 'h', 'h', & +&'h', 'h', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(722) :: sid_isobutanol_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& +&, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& +&, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& +&, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3& +&, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4& +&, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4& +&, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5& +&, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5& +&, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6& +&, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7& +&, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8& +&, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9& +&, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 1& +&0, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 1& +&1, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 1& +&2, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 1& +&2, 12, 12, 12, 12, 12, 12, 12, 12, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 1& +&3, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 1& +&4, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 15, 15, 15, 1& +&5, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 1& +&5, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15 /) +real(wp), parameter, dimension(722,3) :: sxyz_isobutanol_xtb = reshape(btoa*(/ [7.668281444, 0.080626285, 0.417620131], & +&[4.2070998, 3.541807929, 0.417620131], [4.2070998, 0.080626285, 3.878801775], [4.2070998, 0.080626285, -3.043561513], [6& +&.205413954, 2.078940439, 2.415934285], [6.205413954, -1.917687869, 2.415934285], [6.205413954, 2.078940439, -1.580694023& +&], [4.847818639, 0.721345124, 3.758089726], [3.566380961, 0.721345124, 3.758089726], [4.847818639, -0.560092554, 3.75808& +&9726], [3.566380961, -0.560092554, 3.758089726], [4.847818639, 0.721345124, -2.922849463], [3.566380961, 0.721345124, -2& +&.922849463], [4.847818639, -0.560092554, -2.922849463], [4.847818639, 3.42109588, 1.05833897], [3.566380961, 3.42109588,& +& 1.05833897], [4.847818639, -3.259843309, 1.05833897], [4.847818639, 3.42109588, -0.223098708], [3.566380961, 3.42109588& +&, -0.223098708], [4.847818639, -3.259843309, -0.223098708], [7.547569395, 0.721345124, 1.05833897], [7.547569395, -0.560& +&092554, 1.05833897], [7.547569395, 0.721345124, -0.223098708], [7.547569395, -0.560092554, -0.223098708], [6.59677246, 2& +&.470298945, 1.165087546], [6.59677246, -2.309046374, 1.165087546], [6.59677246, 2.470298945, -0.329847283], [6.59677246,& +& 0.8280937, 2.807292791], [6.59677246, -0.666841129, 2.807292791], [6.59677246, 0.8280937, -1.972052528], [6.59677246, -& +&0.666841129, -1.972052528], [4.954567215, 2.470298945, 2.807292791], [3.459632386, 2.470298945, 2.807292791], [4.9545672& +&15, -2.309046374, 2.807292791], [3.459632386, -2.309046374, 2.807292791], [4.954567215, 2.470298945, -1.972052528], [3.4& +&59632386, 2.470298945, -1.972052528], [4.954567215, -2.309046374, -1.972052528], [5.576652941, 1.450179426, 3.286143578]& +&, [2.837546659, 1.450179426, 3.286143578], [5.576652941, -1.288926856, 3.286143578], [2.837546659, -1.288926856, 3.28614& +&3578], [5.576652941, 1.450179426, -2.450903315], [2.837546659, 1.450179426, -2.450903315], [5.576652941, -1.288926856, -& +&2.450903315], [5.576652941, 2.949149732, 1.787173272], [2.837546659, 2.949149732, 1.787173272], [5.576652941, -2.7878971& +&61, 1.787173272], [5.576652941, 2.949149732, -0.95193301], [2.837546659, 2.949149732, -0.95193301], [5.576652941, -2.787& +&897161, -0.95193301], [7.075623247, 1.450179426, 1.787173272], [7.075623247, -1.288926856, 1.787173272], [7.075623247, 1& +&.450179426, -0.95193301], [5.862821902, 3.120093787, 0.417620131], [5.862821902, -2.958841217, 0.417620131], [7.24656730& +&2, 1.736348387, 0.417620131], [7.246567302, -1.575095816, 0.417620131], [5.862821902, 0.080626285, 3.457087633], [2.5513& +&77699, 0.080626285, 3.457087633], [5.862821902, 0.080626285, -2.621847371], [7.246567302, 0.080626285, 2.073342233], [7.& +&246567302, 0.080626285, -1.23810197], [4.2070998, 1.736348387, 3.457087633], [4.2070998, -1.575095816, 3.457087633], [4.& +&2070998, 1.736348387, -2.621847371], [4.2070998, 3.120093787, 2.073342233], [4.2070998, -2.958841217, 2.073342233], [4.2& +&070998, 3.120093787, -1.23810197], [-0.341393544, 0.055358317, 5.014187272], [-0.341393544, 0.055358317, -3.448306827], & +&[2.101518079, 2.49826994, 3.225851845], [-2.784305167, 2.49826994, 3.225851845], [2.101518079, -2.387553306, 3.225851845& +&], [0.441876442, 0.838628303, 4.866618448], [-1.124663529, 0.838628303, 4.866618448], [0.441876442, -0.727911669, 4.8666& +&18448], [-1.124663529, -0.727911669, 4.866618448], [0.441876442, 0.838628303, -3.300738003], [-1.124663529, 0.838628303,& +& -3.300738003], [-1.124663529, -0.727911669, -3.300738003], [0.441876442, -4.028319909, 1.566210208], [2.57994848, 2.976& +&700341, 1.696708876], [2.57994848, 0.969126971, 3.704282246], [-3.262735567, 0.969126971, 3.704282246], [2.57994848, -0.& +&858410337, 3.704282246], [-3.262735567, -0.858410337, 3.704282246], [0.57237511, 2.976700341, 3.704282246], [-1.25516219& +&8, 2.976700341, 3.704282246], [0.57237511, -2.865983707, 3.704282246], [-1.255162198, -2.865983707, 3.704282246], [1.332& +&866372, 1.729618232, 4.28967076], [-2.015653459, 1.729618232, 4.28967076], [1.332866372, -1.618901598, 4.28967076], [-2.& +&015653459, -1.618901598, 4.28967076], [1.332866372, -3.451372221, 2.457200138], [3.165336994, 1.729618232, 2.457200138],& +& [-3.848124081, 1.729618232, 2.457200138], [1.682703998, 0.055358317, 4.498647522], [-2.365491085, 0.055358317, 4.498647& +&522], [-0.341393544, 2.079455859, 4.498647522], [-0.341393544, -1.968739225, 4.498647522], [-0.341393544, -3.660348982, & +&2.807037764], [1.961203602, -5.465133552, -0.36029534], [1.961203602, -1.233886502, 3.870951709], [1.961203602, -1.23388& +&6502, -4.59154239], [4.404115225, -3.676798125, 2.082616283], [-0.481708021, -3.676798125, 2.082616283], [4.404115225, 1& +&.209025121, -2.803206963], [4.404115225, -3.676798125, -2.803206963], [-0.481708021, -3.676798125, -2.803206963], [2.744& +&473588, -0.450616516, 3.723382886], [2.744473588, -2.017156488, 3.723382886], [1.177933616, -2.017156488, 3.723382886], & +&[2.744473588, -0.450616516, -4.443973566], [1.177933616, -0.450616516, -4.443973566], [2.744473588, -2.017156488, -4.443& +&973566], [1.177933616, -2.017156488, -4.443973566], [2.744473588, -5.317564728, 0.422974646], [1.177933616, -5.317564728& +&, 0.422974646], [2.744473588, 2.849791724, -1.143565326], [2.744473588, -5.317564728, -1.143565326], [1.177933616, -5.31& +&7564728, -1.143565326], [4.882545626, -4.155228526, 0.553473314], [4.882545626, -4.155228526, -1.274063994], [-0.9601384& +&22, -4.155228526, -1.274063994], [4.882545626, -2.147655156, 2.561046684], [4.882545626, -0.320117848, -3.281637364], [-& +&0.960138422, -0.320117848, -3.281637364], [4.882545626, -2.147655156, -3.281637364], [-0.960138422, -2.147655156, -3.281& +&637364], [2.874972256, 1.687455522, 2.561046684], [2.874972256, -4.155228526, 2.561046684], [1.047434948, -4.155228526, & +&2.561046684], [2.874972256, 1.687455522, -3.281637364], [1.047434948, 1.687455522, -3.281637364], [2.874972256, -4.15522& +&8526, -3.281637364], [1.047434948, -4.155228526, -3.281637364], [3.635463517, 0.440373413, 3.146435198], [3.635463517, -& +&2.908146417, 3.146435198], [0.286943687, -2.908146417, 3.146435198], [3.635463517, 0.440373413, -3.867025878], [0.286943& +&687, 0.440373413, -3.867025878], [3.635463517, -2.908146417, -3.867025878], [0.286943687, -2.908146417, -3.867025878], [& +&3.635463517, -4.74061704, 1.313964575], [0.286943687, -4.74061704, 1.313964575], [3.635463517, 2.272844036, -2.034555256& +&], [3.635463517, -4.74061704, -2.034555256], [0.286943687, -4.74061704, -2.034555256], [5.46793414, -2.908146417, 1.3139& +&64575], [5.46793414, -2.908146417, -2.034555256], [3.985301144, -4.949593802, -0.36029534], [-0.06289394, -4.949593802, & +&-0.36029534], [5.676910901, -3.257984044, -0.36029534], [3.985301144, -1.233886502, 3.355411959], [3.985301144, -1.23388& +&6502, -4.07600264], [-0.06289394, -1.233886502, -4.07600264], [5.676910901, -1.233886502, -2.384392882], [1.961203602, 0& +&.79021104, 3.355411959], [1.961203602, -3.257984044, 3.355411959], [1.961203602, 0.79021104, -4.07600264], [1.961203602,& +& -3.257984044, -4.07600264], [1.961203602, -4.949593802, 1.663802201], [1.961203602, 2.481820797, -2.384392882], [1.9612& +&03602, -4.949593802, -2.384392882], [3.653593297, 2.79474862, -0.108576473], [-4.808900802, 2.79474862, -0.108576473], [& +&-0.577653753, 7.02599567, -0.108576473], [-0.577653753, 2.79474862, 4.122670577], [-0.577653753, 2.79474862, -4.33982352& +&2], [1.86525787, 5.237660243, 2.33433515], [-3.020565376, 5.237660243, 2.33433515], [1.86525787, 5.237660243, -2.5514880& +&96], [-3.020565376, 5.237660243, -2.551488096], [0.205616233, 3.578018606, 3.975101753], [-1.360923739, 3.578018606, 3.9& +&75101753], [0.205616233, 2.011478634, 3.975101753], [-1.360923739, 2.011478634, 3.975101753], [0.205616233, 3.578018606,& +& -4.192254698], [-1.360923739, 3.578018606, -4.192254698], [0.205616233, 2.011478634, -4.192254698], [-1.360923739, 2.01& +&1478634, -4.192254698], [0.205616233, 6.878426846, 0.674693513], [-1.360923739, 6.878426846, 0.674693513], [0.205616233,& +& 6.878426846, -0.891846459], [-1.360923739, 6.878426846, -0.891846459], [3.506024473, 3.578018606, 0.674693513], [-4.661& +&331979, 3.578018606, 0.674693513], [-4.661331979, 2.011478634, 0.674693513], [3.506024473, 3.578018606, -0.891846459], [& +&-4.661331979, 3.578018606, -0.891846459], [-4.661331979, 2.011478634, -0.891846459], [2.343688271, 5.716090644, 0.805192& +&181], [-3.498995777, 5.716090644, 0.805192181], [2.343688271, 5.716090644, -1.022345127], [-3.498995777, 5.716090644, -1& +&.022345127], [2.343688271, 3.708517274, 2.812765551], [-3.498995777, 3.708517274, 2.812765551], [2.343688271, 1.88097996& +&6, 2.812765551], [-3.498995777, 1.880979966, 2.812765551], [2.343688271, 3.708517274, -3.029918496], [-3.498995777, 3.70& +&8517274, -3.029918496], [2.343688271, 1.880979966, -3.029918496], [-3.498995777, 1.880979966, -3.029918496], [0.33611490& +&1, 5.716090644, 2.812765551], [-1.491422407, 5.716090644, 2.812765551], [0.336114901, 5.716090644, -3.029918496], [-1.49& +&1422407, 5.716090644, -3.029918496], [-1.491422407, -0.126593404, -3.029918496], [1.096606163, 4.469008536, 3.398154065]& +&, [-2.251913668, 4.469008536, 3.398154065], [1.096606163, 4.469008536, -3.61530701], [-2.251913668, 4.469008536, -3.6153& +&0701], [1.096606163, 1.120488705, -3.61530701], [-2.251913668, 1.120488705, -3.61530701], [1.096606163, 6.301479158, 1.5& +&65683443], [-2.251913668, 6.301479158, 1.565683443], [1.096606163, 6.301479158, -1.782836388], [-2.251913668, 6.30147915& +&8, -1.782836388], [2.929076785, 4.469008536, 1.565683443], [-4.084384291, 4.469008536, 1.565683443], [2.929076785, 4.469& +&008536, -1.782836388], [-4.084384291, 4.469008536, -1.782836388], [-4.084384291, 1.120488705, -1.782836388], [1.44644378& +&9, 6.51045592, -0.108576473], [-2.601751294, 6.51045592, -0.108576473], [3.138053547, 4.818846162, -0.108576473], [-4.29& +&3361052, 4.818846162, -0.108576473], [1.446443789, 2.79474862, 3.607130827], [-2.601751294, 2.79474862, 3.607130827], [1& +&.446443789, 2.79474862, -3.824283772], [-2.601751294, 2.79474862, -3.824283772], [3.138053547, 2.79474862, 1.915521069],& +& [-4.293361052, 2.79474862, 1.915521069], 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0.001858727, 0.000825364, 0.001825219& +&, 0.000900834, 0.002335814, 0.00239911, 0.002443932, 0.001929237, 0.002414423, 0.000254779, 0.002378019, 0.002400483, 0.& +&002423576, 0.000286579, 0.000280958, 0.002366878, 0.002426293, 0.000996262, 0.00245004, 0.00109372, 0.00229971, 0.002101& +&907, 0.002118243, 0.000197207, 0.00235613, 0.002425693, 0.001169047, 0.002373629, 0.002399526, 0.001172044, 0.001495068,& +& 0.001407412, 0.002080194, 0.000123011, 0.002039154, 0.00185733, 0.00035037, 9.707e-05, 0.000946896, 0.000794394, 0.0020& +&43494, 0.002076831, 0.002068098, 0.002089548, 0.002151536, 0.001791315, 0.001802561, 0.001106374, 0.00076309, 0.00031861& +&9, 0.002070161, 0.002032015, 0.000550565, 0.00042042, 0.001818292, 0.001549667, 0.002043811, 0.002051687, 0.001805643, 0& +&.001581186, 0.001280535, 0.000629497, 0.002053476, 0.001996839, 0.001170529, 0.000357187, 9.6601e-05, 1.2395e-05, 0.0019& +&39263, 0.002092794, 0.001804568, 0.002158497, 0.000861826, 0.00172825, 0.001038613, 0.001871246, 0.002177115, 0.00215519& +&9, 0.002208892, 0.002141144, 2.404e-06, 8.5151e-05, 0.000109215, 4.9352e-05, 0.000121606, 0.00151723, 0.002190154, 0.001& +&530346, 0.002141004, 0.001758352, 0.001945149, 0.001879307, 0.002105586, 0.002161093, 0.00225632, 0.002140594, 0.0021481& +&29, 0.000497569, 0.000244251, 0.000771592, 0.000891623, 3.81e-07, 0.001060448, 0.002219963, 0.002174933, 0.001511071, 0.& +&002148035, 0.002224374, 0.000649101, 0.000919336, 0.012138842, 0.01523883, 0.016617974, 0.000209688, 0.014853948, 0.0151& +&14236, 0.013119996, 0.015609162, 0.007696035, 0.01481681, 0.0117194, 0.015734536, 0.002178123, 0.013991701, 0.00461886, & +&0.013516533, 0.012017197, 0.012595613, 0.013061106, 0.007818601, 0.012695765, 0.015139582, 0.013188387, 0.009761749, 0.0& +&15474371, 0.012643231, 0.01271319, 0.013247744, 0.007565801, 0.013869472, 0.004570245, 0.010111479, 0.014752522, 0.01300& +&7116, 0.015386763, 0.004918045, 0.012828231, 0.015587733, 0.012602091, 0.013575966, 0.014196845, 0.000395457, 0.01345809& +&, 0.014630731, 0.012492178, 0.00204966, 0.012326144, 0.014799557, 0.013261298, 0.008216135, 0.016083989, 0.013046016, 0.& +&014119264 /) +real(wp), parameter, dimension(722) :: spot_isobutanol_xtb = (/ 0.035995396, -0.080239689, -0.076345937, -0.006393243, -& +&0.069396317, -0.014780131, -0.027986367, -0.07771411, -0.08196258, -0.066843224, -0.071899224, -0.011237775, -0.02692666& +&, 0.021198613, -0.080782942, -0.083558388, 0.007979291, -0.073126959, -0.077395431, 0.038552612, -0.00724641, 0.03253817& +&4, 0.024984173, 0.090354731, -0.058225851, 0.042645989, -0.042552446, -0.055108088, -0.034538616, 0.023420036, 0.0982845& +&6, -0.08416248, -0.089091225, -0.036461717, -0.045753544, -0.049706419, -0.061779737, 0.061008513, -0.075710837, -0.0850& +&89071, -0.047972966, -0.061407055, -0.017580581, -0.047265956, 0.069068343, -0.077598429, -0.086089258, -0.000535436, -0& +&.057191655, -0.073639093, 0.082840788, -0.044293655, 0.012202587, -0.000220876, -0.067019508, 0.053304068, -0.026549254,& +& 0.090339806, -0.061910423, -0.073573581, 0.032573586, -0.021417771, 0.07373333, -0.085999773, -0.058230601, -0.04186652& +&7, -0.087054514, -0.023884441, -0.068290379, -0.005948669, 0.005605966, -0.057369021, -0.004836912, -0.025079247, -0.014& +&893738, -0.005584588, -0.009951759, -0.002304286, -0.001704704, 0.003399648, 0.010381873, 0.011291766, -0.080050785, -0.& +&067869713, -0.001805242, -0.054224239, 3.5717e-05, -0.028394523, -0.013602998, -0.006417674, -6.9569e-05, -0.032968426, & +&-0.006557952, -0.018538919, -0.001068364, -0.000972897, -0.127383486, 0.000943742, -0.031100902, -0.002107079, -0.015021& +&341, -0.004124123, 0.002735137, 0.019690779, -0.034168506, 0.015923491, -0.006524719, 0.00644538, -0.030170438, 0.029027& +&413, 0.016925269, -0.06304428, -0.035627217, -0.015976804, 0.009108699, 0.011218879, 0.019040157, 0.018703314, 0.0174995& +&42, 0.017477096, -0.070921452, 0.021117303, 0.019557258, 0.018864389, 0.032118657, 0.014622128, -0.044508607, 0.01416854& +&3, 0.00734301, 0.032779807, 0.016140088, -0.113993982, -0.00284466, 0.003109262, -0.024488316, -0.010366469, 0.022367027& +&, 0.019803798, -0.118762634, -0.026835007, -0.003732832, -0.004524115, 0.004217698, 0.023048745, 0.018564099, 0.00967371& +&, 0.01300433, -0.063404529, 0.02384298, 0.018302503, 0.0119316, 0.054842681, 0.020946375, 0.017202808, 0.056850159, -0.0& +&72646351, 0.016242847, 0.014287153, 0.075321105, -0.061583124, -0.011749303, -0.0025841, 0.020894412, 0.010874269, -0.03& +&6042019, 0.020831865, -0.116033944, 0.003897595, -0.008024481, -0.016574791, 0.004943268, -0.024128402, 0.0015345, -0.01& +&5597462, 0.000109069, -0.021942265, -0.011736636, -0.021273243, -0.010291227, -0.000342415, 0.005515411, 0.00104414, 0.0& +&06632511, -0.010428678, -0.00597335, -0.00960742, -0.005727453, -0.07611555, 0.005687708, 0.005193971, -0.061008588, 0.0& +&03030527, 0.002328315, -0.020719902, 0.003390826, -0.019246487, 0.000647346, -0.046283386, 0.001416761, -0.082538457, -0& +&.001469858, -0.021702857, 0.002558884, -0.026913168, 0.003455873, -0.01529061, -0.007095633, -0.007285986, -0.002208791,& +& 0.006145284, -0.02525608, -0.005097239, -0.008578067, 0.002643063, -0.004643817, 0.005747098, -0.014537531, -0.00236330& +&7, -0.011806701, -0.002872861, -0.041822728, 0.006486809, -0.030232347, 0.001668474, 0.001152305, -0.013561582, -0.00175& +&1534, -0.034905196, 0.00444683, -0.039620974, -0.005593969, -0.010120601, 0.005596294, -0.096981479, 0.004003422, -0.049& +&707833, 0.001941837, -0.013973217, -0.000630205, 0.004280737, -0.009415873, -0.006590234, 0.010335549, 0.014858424, -0.0& +&00475852, 0.016283168, 0.009192972, 0.004633559, 0.007876105, 0.005659578, 0.017753824, 0.009831477, -0.000955306, 0.000& +&592992, -0.000567012, 0.001992114, 0.012309251, 0.014174214, 0.016023777, 0.01673544, 0.015870125, 0.014263686, 0.014248& +&363, 0.012385825, 0.013112171, 0.009792203, 0.009744825, 0.008549029, 0.010190522, 0.014938984, 0.008637989, 0.006324804& +&, 0.020403343, 0.008476378, 0.010532089, 0.007806063, 0.009208184, 0.010460214, -0.000595114, 0.007783966, 0.008665633, & +&0.003370909, 0.013560552, 0.011889318, 0.004074257, 0.000350076, 0.005331742, 0.005003716, 0.009268212, 0.015810949, 0.0& +&13369981, 0.004270995, 0.012535925, 0.011078543, 0.001347264, 0.014566389, 0.010185873, 0.014623494, 0.008443993, 0.0079& +&0689, 0.008312776, 0.004079003, 0.015519626, 0.010514635, 0.011352292, 0.008015523, 0.005104512, 0.01436999, 0.013524622& +&, 0.01174758, 0.00865339, -0.002765063, 0.003847623, 0.007642846, 0.014811963, 0.013709013, 0.012156574, -0.007945132, -& +&0.031216275, -0.006448714, -0.018768933, -0.000651126, -0.012343368, -0.006636698, -0.009930074, -0.004663451, -0.048578& +&064, -0.030086564, -0.00279313, -0.025492914, -0.000932152, -0.019168698, -0.010963402, -0.008207119, -0.002455799, -0.0& +&19772593, -0.005921072, -0.013441234, -0.001916451, -0.030406334, -0.011897997, -0.001234499, -0.047807624, -0.004396591& +&, -0.035752741, -0.018280826, -0.002859185, -0.042901725, -0.001690836, -0.011583589, -0.005639357, -0.018535145, -0.004& +&134995, 0.017737216, -0.008932816, 0.007192899, 0.011901705, 0.026028128, 0.022773248, -0.005542256, -0.000809337, 0.015& +&839786, 0.016176991, 0.019510253, 0.019326206, 0.011964696, 0.014800211, 0.016444239, 0.021666897, 0.019816822, -0.00433& +&3889, 0.00771377, 0.007951264, 0.00978227, 0.024952051, 0.023977254, 0.000123817, 0.006250584, 0.012686359, 0.014316057,& +& 0.022205349, 0.021059054, 0.008213825, 0.013714553, 0.026960586, 0.017977647, 0.0180546, 0.019239538, 0.017947212, -0.0& +&16069137, 0.003846255, 0.01262588, 0.021964209, 0.014901109, -0.00044808, 0.006768428, 0.024196708, 0.020629003, 0.01243& +&2494, 0.012863888, 0.017076191, 0.016823607, 0.022267226, 0.011238456, 0.012790492, 0.019846824, 0.017432295, 0.00070369& +&7, 0.003845728, 0.022759087, 0.021626474, 0.007983078, 0.010281664, 0.020155506, 0.018788437, -0.012685077, -0.001587286& +&, 0.026481393, 0.023491219, 0.002272776, 0.008696088, 0.025840167, 0.019181738, 0.015257869, 0.015175371, 0.017745331, 0& +&.01506881, 0.007956219, 0.019765761, -0.005900362, 0.024548254, 0.006310835, -0.000663472, -0.004871253, 0.003884127, 0.& +&000656125, 0.00348429, -0.006868867, -0.001276605, -0.0029843, -0.002725345, 0.001246215, 0.000984203, 0.006339058, 0.00& +&6026197, 0.006099337, 0.005478893, 0.004930953, 0.004789578, 0.004192023, 0.003392407, 0.003477429, -0.004195085, 0.0008& +&66434, 0.001807551, -0.001004451, -0.006003034, 0.002865104, 0.002506921, 0.0055843, 0.004587084, 0.005252692, 0.0026385& +&2, 0.003541568, 0.005950676, 0.004342331, 0.00157959, 0.005543497, 0.00466353, -0.002386278, -0.00077841, 0.004996397, -& +&0.004689658, 0.004091179, -0.003387056, 0.00581468, 0.00315323, 0.005379645, 0.004012009, 0.006215989, -0.002065677, 0.0& +&02799099, 0.002226641, 0.001838997, -0.004893178, 0.005756066, -0.004601913, 0.006429063, 8.133e-06, 0.00290386, 0.00303& +&1831, 0.005727198, -2.0683e-05, 0.005160665, 0.001640582, 0.0067935, -0.004686033, 0.001505643, 0.003149859, -0.01165086& +&1, 0.004048931, -0.013883937, 0.004317933, 0.000200931, 0.006518525, -0.012419481, 0.005077521, 0.00325911, 0.005476616,& +& -0.000409502, 0.002438278, -0.061113347, -0.012823622, -0.031820789, -0.026762678, -0.022644972, -0.0302245, -0.0417470& +&42, -0.014846777, -0.01226688, -0.014139294, -0.011946908, -0.048783757, -0.077729533, -0.046288583, -0.073826001, -0.02& +&5009245, -0.023490046, -0.040291089, -0.06390734, -0.033112135, -0.052886052, -0.019922896, -0.015765151, -0.016431814, & +&-0.028518737, -0.022440408, -0.019133279, -0.012526965, -0.017086868, -0.036409367, -0.093362236, -0.032510148, -0.08381& +&8715, -0.018303409, -0.03314329, -0.043024763, -0.057723223, -0.050466911, -0.021316469, -0.01488668, -0.01332771, 0.014& +&096554, 0.005359481, 0.007179014, 0.011837235, 0.012162083, 0.010835076, 0.004724366, 0.008975203, 0.00913407, 0.0083015& +&79, 0.007361068, 0.013995613, 0.014017601, 0.013822989, 0.013789303, 0.012420639, 0.012494263, 0.012072549, 0.012652991,& +& 0.012776733, 0.011883578, 0.003254355, 0.008945145, 0.010628625, 0.010950442, 0.010431711, 0.009244081, 0.013330407, 0.& +&013449018, 0.012900886, 0.012708132, 0.010745606, 0.013420609, 0.013373834, 0.011394429, 0.013686246, 0.013184581, 0.006& +&819545, 0.006308387, 0.015289738, 0.006369217, 0.011981888, 0.012432159, 0.016104339, 0.013062255, 0.00781696, 0.0087646& +&08, 0.015018829, 0.014668464, 0.015802839, 0.015183251, 0.014604073, 0.013289093, 0.016443614, 0.013457232, 0.007965245,& +& 0.01054803, 0.012358296, 0.012584493, 0.015432766, 0.014420052, 0.009681583, 0.010916894, 0.014064598, 0.013731905, 0.0& +&16236763, 0.014540275, 0.011778433, 0.011862183, 0.015716801, 0.014341415, 0.015456269, 0.012250221, 0.00500668, 0.00822& +&2731, 0.010755168, 0.013855438, 0.015511619, 0.015625895, 0.008517496, 0.011870561, 0.016837755, 0.015149479, 0.01480871& +&1, 0.01484138, 0.016276232, 0.015979383, 0.014099732, 0.0119105, 0.012532482, 0.009244341, 0.013345634, 0.01321937, 0.01& +&3869899, 0.016400494, 0.014923898, 0.010168022, 0.011275969, 0.016710623, 0.016097417, 0.012851447, 0.013630594, 0.01685& +&0584, 0.015893451, 0.008608042, 0.015897772, 0.014831617, 0.012104859, 0.016124636, 0.013934873, 0.015541075, 0.01511840& +&7, 0.013639633, 0.013126404, 0.016589624, 0.007364491, 0.015780975, 0.068544924, 0.064725491, 0.055432771, -0.013007827,& +& 0.052859099, 0.04415852, 0.085360085, 0.054549525, 0.033631385, 0.069811541, 0.054807678, 0.064117477, 0.047707137, 0.0& +&75649396, 0.063171382, 0.055287959, 0.068147315, 0.066064473, 0.07746457, 0.011731874, 0.072919485, 0.031775089, 0.08362& +&336, 0.016338458, 0.039113139, 0.067473399, 0.081060833, 0.032405093, 0.017877259, 0.081029421, 0.067813343, 0.021803255& +&, 0.051175711, 0.080499321, 0.060552859, 0.008925631, 0.083178993, 0.030569842, 0.063597481, 0.05869434, 0.083734482, -0& +&.009868737, 0.077223349, 0.045097454, 0.078541106, 0.000653041, 0.071657018, 0.048418409, 0.076019766, 0.023756805, 0.07& +&2020503, 0.039146464, 0.075337753 /) diff --git a/DB/xtb/isooctane.fh b/DB/xtb/isooctane.fh new file mode 100644 index 0000000..c6742fe --- /dev/null +++ b/DB/xtb/isooctane.fh @@ -0,0 +1,806 @@ +!>COSMO file for isooctane from xtb +real(wp), parameter :: area_isooctane_xtb = 354.7601789729379, volume_isooctane_xtb = 0, energy_isooctane_xtb = -26.3286142458 +integer, parameter, dimension(26) :: aid_isooctane_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 1& +&8, 19, 20, 21, 22, 23, 24, 25, 26 /) +real(wp), parameter, dimension(26,3) :: axyz_isooctane_xtb = reshape(btoa*(/ [-2.23368706093039, -0.16723645033475, -0.0& +&6196447251155], [0.38412740404086, -1.36259751082916, 0.47967959631615], [2.80361639959044, -0.10575592311502, -0.530110& +&04569741], [-4.23013937300237, -2.23517989620627, 0.37779140396164], [-2.42310012356702, 0.73754413915314, -2.8086685275& +&2271], [-2.83686759565682, 2.02783903838018, 1.74194391065388], [3.31153739231824, 2.54412542564927, 0.51549206703138], & +&[5.0585010506072, -1.8292913147592, 0.06186492795488], [0.34806356719787, -3.28310972272931, -0.31510948518076], [0.5760& +&3415038745, -1.59958548311445, 2.5389944684843], [2.64862719146233, 0.03336211541336, -2.59791026055198], [-3.9740590201& +&6689, -3.80761844046093, -0.946940092561], [-6.1418173106621, -1.47822024890434, 0.11932891896297], [-4.09508685250308, & +&-2.99044910922052, 2.30386635087971], [-4.34943194518741, 1.38039211346934, -3.22217221552245], [-1.13703077331496, 2.31& +&52626411481, -3.18578795415291], [-1.96292550912131, -0.79439198541979, -4.1271813481685], [-1.56586225093203, 3.6340929& +&073271, 1.48665011246415], [-4.77085334175861, 2.7008269816128, 1.41915684645745], [-2.69921306708008, 1.4100097967518, & +&3.71528071462228], [3.22133587735751, 2.54504950550009, 2.58761706018326], [5.20265356534056, 3.18405915332969, -0.03813& +&353477643], [1.95902664063003, 3.94003355615089, -0.18383307714406], [5.31566144005587, -2.00780453243917, 2.11264731736& +&072], [6.8103049355407, -1.06099795558804, -0.73134177429105], [4.78058460935402, -3.73035880076489, -0.71116090725193] & +&/), shape(axyz_isooctane_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(26) :: aelement_isooctane_xtb = (/ 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'h', '& +&h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(1100) :: sid_isooctane_xtb = (/ 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& +&, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3& +&, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4& +&, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4& +&, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5& +&, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 6& +&, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6& +&, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7& +&, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7& +&, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8& +&, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9& +&, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 10, 10, 10, 1& +&0, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 1& +&0, 10, 10, 10, 10, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 1& +&1, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 1& +&2, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 1& +&3, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 14, 14, 14, 14, 1& +&4, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 1& +&4, 14, 14, 14, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 1& +&5, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 1& +&6, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 1& +&7, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 18, 18, 1& +&8, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 19, 19, 1& +&9, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 1& +&9, 19, 19, 19, 19, 19, 19, 19, 19, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 2& +&0, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 2& +&1, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 22, 22, 22, 22, 22, 2& +&2, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 2& +&2, 22, 22, 22, 22, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 2& +&3, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 2& +&4, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 25, 25, 25, 25, 25, 25, 25, 25, 2& +&5, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 2& +&5, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 2& +&6, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26 /) +real(wp), parameter, dimension(1100,3) :: sxyz_isooctane_xtb = reshape(btoa*(/ [-1.450417075, -0.950506436, 4.021713753]& +&, [-3.016957047, -0.950506436, 4.021713753], [-6.317365287, 0.616033536, -0.845234458], [-1.319918407, -3.088578474, -2.& +&983306496], [-2.233687061, -2.191333992, 3.653742827], [0.384127404, -5.59384456, 0.479679596], [0.384127404, -1.3625975& +&11, 4.710926646], [0.384127404, -1.362597511, -3.751567453], [2.827039027, -3.805509134, 2.922591219], [-2.058784219, -3& +&.805509134, 2.922591219], [1.16739739, -0.579327525, 4.563357822], [-0.399142582, -0.579327525, 4.563357822], [1.1673973& +&9, -2.145867497, 4.563357822], [-0.399142582, -2.145867497, 4.563357822], [1.16739739, -2.145867497, -3.603998629], [1.1& +&6739739, -5.446275737, 1.262949582], [-0.399142582, -5.446275737, 1.262949582], [1.16739739, -5.446275737, -0.30359039],& +& [-0.399142582, -5.446275737, -0.30359039], [3.305469428, -0.448828857, 3.40102162], [3.305469428, -2.276366165, 3.40102& +&162], [1.297896058, 1.558744513, 3.40102162], [1.297896058, -4.283939535, 3.40102162], [-0.52964125, -4.283939535, 3.401& +&02162], [1.297896058, -4.283939535, -2.441662428], [-0.52964125, -4.283939535, -2.441662428], [2.058387319, 0.311662405,& +& 3.986410134], [2.058387319, -3.036857426, 3.986410134], [-1.290132511, -3.036857426, 3.986410134], [2.058387319, -3.036& +&857426, -3.027050942], [-1.290132511, -3.036857426, -3.027050942], [2.058387319, -4.869328049, 2.153939512], [-1.2901325& +&11, -4.869328049, 2.153939512], [2.058387319, -4.869328049, -1.194580319], [-1.290132511, -4.869328049, -1.194580319], [& +&2.408224946, -5.07830481, 0.479679596], [-1.639970138, -5.07830481, 0.479679596], [2.408224946, -1.362597511, 4.19538689& +&6], [-1.639970138, -1.362597511, 4.195386896], [0.384127404, 0.661500031, 4.195386896], [0.384127404, -3.386695053, 4.19& +&5386896], [0.384127404, -3.386695053, -3.236027703], [0.384127404, -5.07830481, 2.503777138], [0.384127404, -5.07830481,& +& -1.544417945], [2.8036164, -0.105755923, 3.701137004], [2.8036164, -0.105755923, -4.761357095], [5.246528023, 2.3371557& +&, -2.973021669], [0.360704777, -2.548667546, -2.973021669], [2.020346414, 0.677514063, 3.55356818], [3.586886385, -0.889& +&025909, 3.55356818], [3.586886385, 0.677514063, -4.613788271], [2.020346414, 0.677514063, -4.613788271], [3.586886385, -& +&0.889025909, -4.613788271], [2.020346414, -0.889025909, -4.613788271], [2.020346414, -4.189434149, -1.313380032], [5.724& +&958423, 0.808012731, -3.45145207], [5.724958423, -1.019524577, -3.45145207], [3.717385054, 2.815586101, -3.45145207], [1& +&.889847746, 2.815586101, -3.45145207], [3.717385054, -3.027097947, -3.45145207], [1.889847746, -3.027097947, -3.45145207& +&], [4.477876315, 1.568503992, -4.036840584], [1.129356484, 1.568503992, -4.036840584], [4.477876315, -1.780015838, -4.03& +&6840584], [1.129356484, -1.780015838, -4.036840584], [1.129356484, 3.400974615, -2.204369961], [6.310346937, 1.568503992& +&, -2.204369961], [4.827713941, -0.105755923, 3.185597254], [4.827713941, -0.105755923, -4.245817345], [0.779518858, -0.1& +&05755923, -4.245817345], [2.8036164, 1.918341619, -4.245817345], [2.8036164, -2.129853465, -4.245817345], [2.8036164, -3& +&.821463223, -2.554207587], [-8.461386422, -2.235179896, 0.377791404], [-4.230139373, -6.466426946, 0.377791404], [-4.230& +&139373, -2.235179896, 4.609038453], [-4.230139373, -2.235179896, -3.853455645], [-6.673050996, 0.207731727, 2.820703027]& +&, [-1.78722775, -4.678091519, 2.820703027], [-6.673050996, -4.678091519, 2.820703027], [-6.673050996, 0.207731727, -2.06& +&5120219], [-1.78722775, -4.678091519, -2.065120219], [-6.673050996, -4.678091519, -2.065120219], [-3.446869387, -1.45190& +&991, 4.46146963], [-5.013409359, -1.45190991, 4.46146963], [-3.446869387, -3.018449882, 4.46146963], [-5.013409359, -3.0& +&18449882, 4.46146963], [-5.013409359, -1.45190991, -3.705886822], [-3.446869387, -3.018449882, -3.705886822], [-5.013409& +&359, -3.018449882, -3.705886822], [-3.446869387, -6.318858122, 1.16106139], [-5.013409359, -6.318858122, 1.16106139], [-& +&3.446869387, -6.318858122, -0.405478582], [-5.013409359, -6.318858122, -0.405478582], [-8.313817599, -1.45190991, 1.1610& +&6139], [-8.313817599, -3.018449882, 1.16106139], [-8.313817599, -1.45190991, -0.405478582], [-8.313817599, -3.018449882,& +& -0.405478582], [-7.151481397, 0.686162128, 1.291560058], [-1.308797349, -5.15652192, 1.291560058], [-7.151481397, -5.15& +&652192, 1.291560058], [-7.151481397, 0.686162128, -0.53597725], [-1.308797349, -5.15652192, -0.53597725], [-7.151481397,& +& -5.15652192, -0.53597725], [-7.151481397, -1.321411242, 3.299133428], [-1.308797349, -3.14894855, 3.299133428], [-7.151& +&481397, -3.14894855, 3.299133428], [-7.151481397, -1.321411242, -2.54355062], [-1.308797349, -3.14894855, -2.54355062], & +&[-7.151481397, -3.14894855, -2.54355062], [-3.316370719, -5.15652192, 3.299133428], [-5.143908027, -5.15652192, 3.299133& +&428], [-3.316370719, -5.15652192, -2.54355062], [-5.143908027, -5.15652192, -2.54355062], [-5.904399288, -0.560919981, 3& +&.884521942], [-2.555879458, -3.909439812, 3.884521942], [-5.904399288, -3.909439812, 3.884521942], [-5.904399288, -0.560& +&919981, -3.128939134], [-2.555879458, -3.909439812, -3.128939134], [-5.904399288, -3.909439812, -3.128939134], [-2.55587& +&9458, -5.741910434, 2.052051319], [-5.904399288, -5.741910434, 2.052051319], [-5.904399288, 1.271550642, -1.296468511], & +&[-2.555879458, -5.741910434, -1.296468511], [-5.904399288, -5.741910434, -1.296468511], [-7.736869911, -0.560919981, 2.0& +&52051319], [-7.736869911, -3.909439812, 2.052051319], [-7.736869911, -0.560919981, -1.296468511], [-7.736869911, -3.9094& +&39812, -1.296468511], [-6.254236915, 1.480527403, 0.377791404], [-2.206041831, -5.950887196, 0.377791404], [-6.254236915& +&, -5.950887196, 0.377791404], [-7.945846672, -0.211082355, 0.377791404], [-7.945846672, -4.259277438, 0.377791404], [-2.& +&206041831, -2.235179896, 4.093498703], [-6.254236915, -2.235179896, 4.093498703], [-6.254236915, -2.235179896, -3.337915& +&895], [-7.945846672, -2.235179896, 2.401888946], [-7.945846672, -2.235179896, -1.646306138], [-4.230139373, -0.211082355& +&, 4.093498703], [-4.230139373, -4.259277438, 4.093498703], [-4.230139373, -4.259277438, -3.337915895], [-4.230139373, -5& +&.950887196, 2.401888946], [-4.230139373, -5.950887196, -1.646306138], [-6.654347173, 0.737544139, -2.808668528], [-2.423& +&100124, 4.968791189, -2.808668528], [-2.423100124, -3.49370291, -2.808668528], [-2.423100124, 0.737544139, -7.039915577]& +&, [0.019811499, 3.180455762, -5.251580151], [-4.866011747, 3.180455762, -5.251580151], [0.019811499, -1.705367484, -5.25& +&1580151], [-4.866011747, -1.705367484, -5.251580151], [-1.639830138, 1.520814125, -6.892346753], [-3.206370109, 1.520814& +&125, -6.892346753], [-1.639830138, -0.045725847, -6.892346753], [-3.206370109, -0.045725847, -6.892346753], [-1.63983013& +&8, 4.821222365, -2.025398542], [-3.206370109, 4.821222365, -2.025398542], [-1.639830138, 4.821222365, -3.591938513], [-3& +&.206370109, 4.821222365, -3.591938513], [-1.639830138, -3.346134087, -3.591938513], [-3.206370109, -3.346134087, -3.5919& +&38513], [-6.506778349, 1.520814125, -2.025398542], [-6.506778349, -0.045725847, -2.025398542], 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0.002216252, -0.001030559, -0.001606231, 0.003396167, -0.000209824, 0.001269661, 0.000146233, -& +&0.000950312, 0.001069706, 0.001891858, 0.000651588, 0.003145635, 0.002080377, 0.001591116, -0.00522077, 0.003157985, -0.& +&001937797, -0.003114969, -0.005944182, 0.003346831, 0.00218933, 0.002204694, 0.002716915, 0.000396659, -0.001072577, 0.0& +&02621053, 0.000777092, -0.002694695, 0.003624345, 0.001325114, 0.00174589, 0.00287922, -0.000424912, 0.002239123, -0.000& +&792985, 0.003099215, 0.000727349, 0.000903399, 0.000514984, 0.004392833, 0.001973877, 0.005611574, 0.003145124, 0.004610& +&464, 0.002557638, 0.005405449, 0.003876461, -0.000374073, 0.003083215, 0.001603236, 0.004580589, 0.005539937, 0.00468010& +&9, 0.002662738, 0.000506535, 0.005256897, 0.003590656, -0.004794174, 0.004811183, 0.001029665, 0.004291123, -0.001451561& +&, 0.005852121, 0.002780806, 0.000556093, 0.004882544, 0.001188653, 0.005622034, 0.000992173, 0.003754313, 0.003331452, 0& +&.003694421, 0.003753713, 0.001874081, 0.004939189, -0.002609557, 6.3532e-05, 0.002857517, 0.003323613, 0.001476227, 0.00& +&2348869, 0.001564437, 0.003609035, 0.003012433, -0.001666648, -0.002354933, 0.001614665, 0.001066787, 8.5343e-05, -0.003& +&259291, 0.001396154, -0.001220168, 0.001915675, 0.003184781, 0.000632678, 0.003757092, 0.003158348, 0.001234747, 0.00388& +&1309, 0.002669691, -0.005206917, 0.002763842, 0.0015825, 0.00208952, -0.001312112, 8.5338e-05, -0.001677632, -0.00126562& +&7, 0.003145672, 0.001328835, 0.001735325, -0.000100314, 0.003777419, 0.002911701, 0.006421079, 0.005063313, 0.008044066,& +& -0.001239396, 0.006792461, 0.005288248, 0.007163485, 0.005462689, 0.006734366, 0.008357915, 0.001977803, 0.004642368, 0& +&.002566114, 0.005789822, 0.002767389, 0.002907965, 0.004459631, 0.006471218, 0.003071847, 0.007743402, 0.003297637, 0.00& +&4039648, 0.007686581, 0.003357083, 0.006376888, -0.002180339, 0.001767264, 0.001726317, 0.005255405, 0.005820744, 0.0017& +&33309, 4.7081e-05, 0.001358158, -0.005398198, 0.001347992, -0.006176135, -0.005245588, 0.000849603, 0.000907827, 0.00216& +&7214, 0.000744182, 0.00220365, 0.000820472, 0.002472883, -0.005074459, 0.002500505, -0.004812428, 0.000599679, -0.001505& +&72, 0.000482103, -0.001904237, -0.000634916, -0.000735319, -0.00068199, -0.001062279, 0.001357984, 0.001405469, 0.002136& +&863, -0.001421853, 0.00217312, -0.001306751, 0.002109284, 0.002725482, -0.001277342, -0.001949077, -0.002838072, 0.00090& +&1179, 0.000930566, -0.004925829, -0.001086126, -0.000935643, 0.002216562, -0.000355955, -0.001111406, -0.000722498, -0.0& +&0123356, 0.002063772, 0.001947822, 0.002051432, 0.001953605, -0.005887791, -0.006075096, -0.006452384, -0.004838203, -0.& +&006019474, 0.000221072, -0.000126704, 9.924e-05, -0.000205764, 0.000343521, -1.9375e-05, 0.000179218, 4.217e-06, 0.00129& +&9314, 0.000970558, 0.001207122, 0.000971166, -0.002593572, -0.003094616, -0.002351253, -0.002868113, -0.003301087, 0.001& +&533997, 0.001292084, -0.002034715, -0.002090087, 0.001474275, 0.001468129, -0.001892106, 0.002814699, 0.001810115, 0.001& +&925841, -0.002598103, -0.004467979, 0.003178965, 0.00303521, 0.00215903, 0.001898651, 0.000194512, 0.001597625, 0.000863& +&452, 0.000141764, -0.001469993, 0.002842588, 0.002935978, -0.002081244, -0.002638401, 0.002949664, 0.00278946, 0.0005794& +&61, -0.000225652, 0.001102473, 0.001674566, -0.007032345, -0.008585485, -5.8558e-05, -0.000469846, -0.003887233, -0.0075& +&1319, 0.002216046, 0.00159576, -0.00088039, -0.003066875, 0.003407419, 0.000421456, 0.002022166, -0.00651467, 0.00225840& +&8, 0.000799137, -0.003100409, 0.001461508, 0.003122716, -0.003042028, -0.000307387, -0.002839442, 0.001342015, 0.0020808& +&59, 0.00249221, 0.000851878, 0.003056487, 0.00166129, 0.002944171, 0.003522041, -0.003845454, 0.000342983, -0.002520133,& +& 0.002510307, 0.000624722, -0.000597125, 0.001959637, -0.000826158, 0.001860017, -0.002849409, 0.001661002, 0.002927293,& +& 0.002316952, -0.002120737, 0.003413995, 0.000207189, 0.002887943, 0.003379047, -0.000985868, 0.000575902, 0.000684977, & +&0.00239382, -8.1392e-05, 0.001312486, 0.005047377, 0.000363421, 0.00659054, 0.006053425, 0.000636096, 0.003099288, -0.00& +&0277921, 0.003623456, 0.005544517, 0.004349506, 0.005916746, 0.004278033, -0.002947317, 0.007524377, 0.006828768, 0.0047& +&25783, 0.000494654, 0.003714031, 0.003610707, 0.005442527, 0.003144362, 0.000811727, 0.005039512, 0.006025582, 0.0030594& +&98, 0.006348457, 0.009143649, 0.005562829, 0.001952864, 0.00673252, 0.007320447, 0.003272563, 0.001847985, 0.003728062, & +&0.003630116, 0.005160719, 0.001901331, -0.00095181, -0.007450232, 0.001787049, -0.001388957, 0.001723265, 0.000713982, 0& +&.002500641, 0.001659583, -0.001070119, -0.00220173, -0.001433345, -0.0007497, -0.004351484, -0.000337124, 0.001241455, -& +&0.004003537, 0.002084328, -0.001911936, -0.001838675, -0.003939967, 0.001936273, 0.000928836, 0.000885268, -0.001930287,& +& 0.002565789, 0.000720141, -0.004879839, 0.000689357, -0.001574176, -0.000848804, 0.000830865, -0.005404598, 0.002296193& +&, -0.000280577, 0.000828837, -0.006701662, -0.0002355, 0.002174222, -0.006735114, 0.000463528, 0.00324753, -0.00130814, & +&-0.00071741, 0.002790673, 0.001335487, 0.000536819, -0.003171495, -2.73e-07, -0.002683345, -0.000969467, 0.002863441, 0.& +&002360457, 0.003682598, 0.003232697, 0.001632667, -0.000814168, 0.002805984, 0.000811566, -0.000412942, -0.001123819, 0.& +&003299187, 0.002804623, 0.000541136, 0.001987734, 0.000993513, -0.001516373, 0.001406144, 0.001726062, 0.000476793, 0.00& +&3641129, 0.002682837, 0.001000091, 0.003143269, 0.001814278, 0.002199378, 0.001341552, 0.003628685, -0.0010751, -0.00233& +&1356, 0.00317319, -0.001618481, -0.001304683, -0.001810009, 0.002030814, 0.001985531, -0.004093881, 9.3672e-05, -8.8551e& +&-05, 0.002578213, 0.002602443, 0.003340773, 0.003390797, 0.000661105, 0.000819257, 0.001842164, 0.002100995, -8.7698e-05& +&, -0.000867204, -0.000539424, -0.000785248, 0.002871121, 0.002856174, 0.001413756, 0.001183658, 0.0012343, 0.00117911, 0& +&.003038933, 0.003126493, -0.003141257, 0.000408213, 0.000312156, 0.002459555, 0.002607698, -0.000332769, 9.2765e-05, -0.& +&001603482, -0.002455565, 0.001954075, 0.001360037, 0.003467637 /) diff --git a/DB/xtb/isopropanol.fh b/DB/xtb/isopropanol.fh new file mode 100644 index 0000000..65ebc2f --- /dev/null +++ b/DB/xtb/isopropanol.fh @@ -0,0 +1,445 @@ +!>COSMO file for isopropanol from xtb +real(wp), parameter :: area_isopropanol_xtb = 198.5250361501233, volume_isopropanol_xtb = 0, energy_isopropanol_xtb = -1& +&4.5718294562 +integer, parameter, dimension(12) :: aid_isopropanol_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12 /) +real(wp), parameter, dimension(12,3) :: axyz_isopropanol_xtb = reshape(btoa*(/ [-3.22363874810141, 0.01854083538808, 0.0& +&], [-0.6230823013613, -0.81345580433633, 0.0], [0.71949523856879, 0.0594248693097, -2.39045528808066], [0.71949523856879& +&, 0.0594248693097, 2.39045528808066], [-0.75161070763423, -2.88327236759258, 0.0], [2.64941071592319, -0.68598281583829,& +& -2.45775618334335], [-0.29240895841232, -0.58661324304412, -4.07467657092088], [0.82863735692868, 2.12969983757137, -2.& +&44014744462149], [2.64941071592319, -0.68598281583829, 2.45775618334335], [-0.29240895841232, -0.58661324304412, 4.07467& +&657092088], [0.82863735692868, 2.12969983757137, 2.44014744462149], [-3.2118373412918, 1.84513004054354, 0.0] /), shape(& +&axyz_isopropanol_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(12) :: aelement_isopropanol_xtb = (/ 'o', 'c', 'c', 'c', 'h', 'h', 'h', 'h', 'h',& +& 'h', 'h', 'h' /) +integer, parameter, dimension(605) :: sid_isopropanol_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & +&1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & +&1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & +&2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, & +&3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, & +&3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, & +&4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, & +&4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, & +&5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, & +&6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, & +&7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, & +&8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, & +&9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10,& +& 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 11, 11, 11, 11, 11, 11, 11, 11,& +& 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11,& +& 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12,& +& 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 /) +real(wp), parameter, dimension(605,3) :: sxyz_isopropanol_xtb = reshape(btoa*(/ [-6.684820392, 0.018540835, 0.0], [-3.22& +&3638748, -3.442640809, 0.0], [-3.223638748, 0.018540835, 3.461181644], [-3.223638748, 0.018540835, -3.461181644], [-5.22& +&1952902, 2.016854989, 1.998314154], [-5.221952902, -1.979773319, 1.998314154], [-5.221952902, 2.016854989, -1.998314154]& +&, [-5.221952902, -1.979773319, -1.998314154], [-2.582919909, 0.659259674, 3.340469595], [-3.864357587, 0.659259674, 3.34& +&0469595], [-3.864357587, -0.622178004, 3.340469595], [-2.582919909, 0.659259674, -3.340469595], [-3.864357587, 0.6592596& +&74, -3.340469595], [-3.864357587, -0.622178004, -3.340469595], [-3.864357587, -3.321928759, 0.640718839], [-3.864357587,& +& -3.321928759, -0.640718839], [-6.564108343, 0.659259674, 0.640718839], [-6.564108343, -0.622178004, 0.640718839], [-6.5& +&64108343, 0.659259674, -0.640718839], [-6.564108343, -0.622178004, -0.640718839], [-5.613311407, 2.408213495, 0.74746741& +&4], [-5.613311407, -2.371131824, 0.747467414], [-5.613311407, 2.408213495, -0.747467414], [-5.613311407, -2.371131824, -& +&0.747467414], [-5.613311407, 0.76600825, 2.389672659], [-5.613311407, -0.728926579, 2.389672659], [-5.613311407, 0.76600& +&825, -2.389672659], 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[-2.49906122, -0.163366261, 3.651429589], [-2.49906122, -1& +&.009860225, 3.651429589], [-1.870982398, 0.991960197, 4.568439682], [-1.870982398, -2.165186683, 4.568439682], [-1.87098& +&2398, -2.165186683, 3.58091346], [-1.870982398, -0.092850132, 5.653250011], [1.286164481, -1.080376354, 5.653250011], [-& +&1.870982398, -1.080376354, 5.653250011], [0.201354153, 0.991960197, 5.653250011], [-0.78617207, 0.991960197, 5.653250011& +&], [0.201354153, -2.165186683, 5.653250011], [-0.78617207, -2.165186683, 5.653250011], [0.612292447, 0.318088162, 5.9695& +&6996], [-1.197110363, 0.318088162, 5.96956996], [0.612292447, -1.491314648, 5.96956996], [-1.197110363, -1.491314648, 5.& +&96956996], [-1.197110363, 1.308280146, 4.979377976], [0.612292447, -2.481506632, 4.979377976], [-1.197110363, -2.4815066& +&32, 4.979377976], [-2.187302347, 0.318088162, 4.979377976], [-2.187302347, -1.491314648, 4.979377976], [-1.386148272, -2& +&.594429105, 4.074676571], [-2.30022482, 0.50712607, 4.074676571], [-2.30022482, -1.680352556, 4.074676571], [0.801330355& +&, -0.586613243, 6.082492433], [-1.386148272, -0.586613243, 6.082492433], [-2.30022482, -0.586613243, 5.168415884], [-0.2& +&92408958, 0.50712607, 6.082492433], [-0.292408958, -1.680352556, 6.082492433], [-0.292408958, -2.594429105, 5.168415884]& +&, [0.828637357, 4.41609224, 2.440147445], [2.148686626, 3.449749107, 3.760196714], [-0.491411912, 3.449749107, 3.7601967& +&14], [2.148686626, 3.449749107, 1.120098175], [-0.491411912, 3.449749107, 1.120098175], [1.251884339, 2.55294682, 4.6467& +&99706], [1.251884339, 4.336352099, 2.863394427], [0.405390375, 4.336352099, 2.863394427], [1.251884339, 4.336352099, 2.0& +&16900462], [0.405390375, 4.336352099, 2.016900462], [3.035289619, 2.55294682, 2.863394427], [3.035289619, 2.55294682, 2.& +&016900462], [2.407210797, 3.708273277, 2.933910556], [-0.749936083, 3.708273277, 2.933910556], [2.407210797, 3.708273277& +&, 1.946384333], [-0.749936083, 3.708273277, 1.946384333], [2.407210797, 2.623462949, 4.018720884], [2.407210797, 2.62346& +&2949, 0.861574005], [1.322400468, 3.708273277, 4.018720884], [0.334874246, 3.708273277, 4.018720884], [1.322400468, 3.70& +&8273277, 0.861574005], [0.334874246, 3.708273277, 0.861574005], [1.733338762, 3.034401243, 4.335040833], [-0.076064048, & +&3.034401243, 4.335040833], [1.733338762, 3.034401243, 0.545254056], [1.733338762, 4.024593226, 3.34484885], [-0.07606404& +&8, 4.024593226, 3.34484885], [1.733338762, 4.024593226, 1.53544604], [-0.076064048, 4.024593226, 1.53544604], [2.7235307& +&46, 3.034401243, 3.34484885], [-1.066256032, 3.034401243, 3.34484885], [2.723530746, 3.034401243, 1.53544604], [-1.06625& +&6032, 3.034401243, 1.53544604], [1.92237667, 4.137515699, 2.440147445], [-0.265101956, 4.137515699, 2.440147445], [2.836& +&453219, 3.223439151, 2.440147445], [-1.179178505, 3.223439151, 2.440147445], [0.828637357, 3.223439151, 4.447963306], [0& +&.828637357, 3.223439151, 0.432331583], [0.828637357, 4.137515699, 3.533886758], [0.828637357, 4.137515699, 1.346408131],& +& [-5.498229744, 1.845130041, 0.0], [-3.211837341, 4.131522443, 0.0], [-3.211837341, 1.845130041, 2.286392403], [-3.21183& +&7341, 1.845130041, -2.286392403], [-1.891788072, 3.16517931, 1.320049269], [-4.531886611, 3.16517931, 1.320049269], [-1.& +&891788072, 3.16517931, -1.320049269], [-4.531886611, 3.16517931, -1.320049269], [-2.788590359, 2.268377023, 2.206652262]& +&, [-3.635084324, 2.268377023, 2.206652262], [-2.788590359, 2.268377023, -2.206652262], [-3.635084324, 2.268377023, -2.20& +&6652262], [-2.788590359, 4.051782302, 0.423246982], [-3.635084324, 4.051782302, 0.423246982], [-2.788590359, 4.051782302& +&, -0.423246982], [-3.635084324, 4.051782302, -0.423246982], [-5.418489603, 2.268377023, 0.423246982], [-5.418489603, 2.2& +&68377023, -0.423246982], [-1.633263902, 3.42370348, 0.493763111], [-4.790410781, 3.42370348, 0.493763111], [-1.633263902& +&, 3.42370348, -0.493763111], [-4.790410781, 3.42370348, -0.493763111], [-4.790410781, 2.338893152, 1.57857344], [-4.7904& +&10781, 2.338893152, -1.57857344], [-2.71807423, 3.42370348, 1.57857344], [-3.705600453, 3.42370348, 1.57857344], [-2.718& +&07423, 3.42370348, -1.57857344], [-3.705600453, 3.42370348, -1.57857344], [-2.307135936, 2.749831446, 1.894893389], [-4.& +&116538746, 2.749831446, 1.894893389], [-2.307135936, 2.749831446, -1.894893389], [-4.116538746, 2.749831446, -1.89489338& +&9], [-2.307135936, 3.740023429, 0.904701405], [-4.116538746, 3.740023429, 0.904701405], [-2.307135936, 3.740023429, -0.9& +&04701405], [-4.116538746, 3.740023429, -0.904701405], [-5.10673073, 2.749831446, 0.904701405], [-5.10673073, 2.749831446& +&, -0.904701405], [-2.118098028, 3.852945902, 0.0], [-4.305576655, 3.852945902, 0.0], [-1.20402148, 2.938869354, 0.0], [-& +&5.219653203, 2.938869354, 0.0], [-4.305576655, 1.845130041, 2.007815862], [-4.305576655, 1.845130041, -2.007815862], [-5& +&.219653203, 1.845130041, 1.093739313], [-5.219653203, 1.845130041, -1.093739313], [-3.211837341, 2.938869354, 2.00781586& +&2], [-3.211837341, 2.938869354, -2.007815862], [-3.211837341, 3.852945902, 1.093739313], [-3.211837341, 3.852945902, -1.& +&093739313] /), shape(sxyz_isopropanol_xtb),order=(/2,1/)) +real(wp), parameter, dimension(605) :: sarea_isopropanol_xtb = (/ 0.161385165, 0.161385165, 0.161385165, 0.161385165, 0.& +&412866318, 0.412866318, 0.412866318, 0.412866318, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346& +&175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.419150847, 0.419150847, 0.419150& +&847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847& +&, 0.419150847, 0.419150847, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0& +&.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.408703771, 0.408703771, 0.40& +&8703771, 0.408703771, 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0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.1829& +&03957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.1765143& +&67, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189,& +& 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.& +&178345189 /) +real(wp), parameter, dimension(605) :: su_isopropanol_xtb = (/ -0.008321393, -0.002763462, -0.008443183, -0.008443183, -& +&0.003340119, -0.009394063, -0.003340119, -0.009394063, -4.4022e-05, -0.006778554, -0.009231431, -4.4022e-05, -0.00677855& +&4, -0.009231431, -0.01029665, -0.01029665, -0.006826226, -0.00886954, -0.006826226, -0.00886954, -0.003580662, -0.009768& +&433, -0.003580662, -0.009768433, -0.006630868, -0.008740623, -0.006630868, -0.008740623, -0.004861148, -0.003710531, -0.& +&01059012, -0.004861148, 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0.002506623, 0.002491386, 0.002596922, 0.002483937, 4.279e-06, 2.8648e-05, 0.00241069& +&1, 0.002673991, 0.002471978, 0.002473202, 0.000482641, 0.000735317, 0.000454836, 0.002649128, 0.002772303, 0.00265187, 0& +&.002767266, 0.000712105, 0.000224894, 0.000840231, 0.000294302, 0.002798178, 0.002670679, 0.001355022, 0.000802809, 0.00& +&0925756, 0.001220284, 0.002847403, 0.002733855, 0.002705842, 0.000304727, 0.00022516, 0.002600519, 0.00011448, 0.0027452& +&62, 2.7119e-05, 0.001390774, 0.001500296, 0.002669563, 0.00267837, 0.002621736, 0.002626492, 0.000485121, 0.002572528, 0& +&.000404166, 0.002570651, 0.001765511, 0.002473468, 0.001651779, 0.002564259, 0.00094905, 0.000735388, 1.1476e-05, 0.0014& +&16236, 0.001181855, 0.002304212, 0.002650835, 0.002110533, 0.002632579, 0.00191392, 0.002523217, 0.002537905, 0.00214969& +&6, 0.002638528, 0.00098382, 0.000703947, 0.002486766, 0.002562121, 0.000168763, 0.000971617, 9.2764e-05, 0.002243191, 0.& +&001451865, 0.000260418, 0.002366375, 0.001833177, 0.002325821, 0.00225798, 0.002345073, 0.000267836, 0.001276562, 0.0015& +&01787, 0.002053407, 2.114e-06, 0.000235077, 6.1954e-05, 0.002461366, 7.4529e-05, 0.002396605, 5.5334e-05, 0.002295733, 4& +&.287e-06, 0.000706019, 0.002100675, 0.002286746, 0.000236146, 0.002312842, 0.001715434, 0.002376591, 1.2088e-05, 0.00038& +&2158, 0.002268716, 0.001696203, 0.002378131, 0.001121625, 3.1572e-05, 0.00151205, 0.000939465, 0.002438702, 0.002247174,& +& 0.001495195, 0.002411026, 0.002031218, 0.002667377, 0.002012809, 0.00158987, 0.001878503, 0.001666113, 3.51e-07, 0.0027& +&53718, 0.002649836, 0.002746804, 0.002565421, 5.669e-06, 2.444e-06, 0.002596922, 0.002483937, 0.002506623, 0.002491386, & +&2.8648e-05, 4.279e-06, 0.002471978, 0.002473202, 0.002410691, 0.002673991, 0.000735317, 0.000454836, 0.000482641, 0.0026& +&5187, 0.002767266, 0.002649128, 0.002772303, 0.000840231, 0.000294302, 0.000712105, 0.000224894, 0.002798178, 0.00267067& +&9, 0.001355022, 0.000802809, 0.001220284, 0.000925756, 0.002733855, 0.002847403, 0.001206742, 0.013696652, 0.0013723, 0.& +&0013723, 0.016217406, 0.015793011, 0.016217406, 0.015793011, 0.011359427, 0.010853831, 0.011359427, 0.010853831, 0.01342& +&7763, 0.013126637, 0.013427763, 0.013126637, 0.010735954, 0.010735954, 0.012869233, 0.013412835, 0.012869233, 0.01341283& +&5, 0.012880733, 0.012880733, 0.01403654, 0.013254152, 0.01403654, 0.013254152, 0.016777099, 0.015929528, 0.016777099, 0.& +&015929528, 0.013534405, 0.013284083, 0.013534405, 0.013284083, 0.016040007, 0.016040007, 0.012669545, 0.012537022, 0.006& +&392095, 0.014191869, 0.001298986, 0.001298986, 0.001191591, 0.001191591, 0.014666778, 0.014666778, 0.01241709, 0.0124170& +&9 /) +real(wp), parameter, dimension(605) :: spot_isopropanol_xtb = (/ -0.071882802, -0.075221495, -0.052622171, -0.052622171,& +& -0.011502909, -0.088933531, -0.011502909, -0.088933531, -0.036790392, -0.046338656, -0.066462172, -0.036790392, -0.0463& +&38656, -0.066462172, -0.085015811, -0.085015811, -0.059251103, -0.080964837, -0.059251103, -0.080964837, 0.00767158, -0.& +&094040611, 0.00767158, -0.094040611, -0.053233086, -0.078351953, -0.053233086, -0.078351953, 0.025476626, 0.015403901, -& +&0.082766856, 0.025476626, 0.015403901, -0.082766856, -0.032138718, -0.079561399, -0.032138718, -0.079561399, 0.069285511& +&, 0.049538138, -0.090431004, 0.069285511, 0.049538138, -0.090431004, -0.038634575, -0.087553166, -0.038634575, -0.087553& +&166, 0.090779751, 0.066884283, -0.093379471, -0.029595907, -0.091096837, -0.064054369, -0.064054369, -0.070331506, -0.07& +&0331506, -0.014703854, -0.070594521, -0.014703854, -0.070594521, 0.076416401, -0.076486786, 0.076416401, -0.076486786, 0& +&.02503902, 0.050045332, -0.002228808, -0.013180214, 0.009696759, -0.052339201, -0.013180214, 0.009696759, -0.052339201, & +&0.068062194, 0.002650134, -0.011945517, 0.068062194, 0.002650134, -0.011945517, 0.012455961, -0.064148673, 0.012455961, & +&-0.064148673, -0.078553638, -0.076670169, -0.078553638, -0.076670169, -0.001729461, -0.020207486, -0.001729461, -0.02020& +&7486, -0.034005756, -0.034005756, 0.065905368, 0.00545369, -0.029589204, 0.065905368, 0.00545369, -0.029589204, -0.10335& +&9784, -0.103359784, 0.008687146, -0.034367916, 0.017828094, -0.112900076, -0.041444061, -0.041444061, -0.007342324, -0.0& +&07342324, -0.006733329, -0.006733329, 0.023575119, 0.034104894, 0.001860565, 0.008575384, 0.023456767, 0.020179302, 0.01& +&5923888, 0.006652471, 0.012165643, -0.009904473, 0.009474653, 0.007910207, 0.008693185, 0.007908047, 0.033090784, 0.0381& +&47609, 0.008141577, 0.029221965, 0.029589087, 0.004367447, -0.004451924, 0.022019946, 0.025150793, 0.020422825, -0.04391& +&1345, 0.023678864, -0.072957692, 0.022656839, 0.075268226, 0.018938952, 0.020267882, 0.017050591, 0.01677456, -0.0328115& +&35, 0.0224152, 0.01369519, -0.003146016, 0.013617264, -0.007424098, 0.032327706, 0.015488477, 0.013005045, 0.00632964, 0& +&.001242787, 0.01191469, 0.006428877, 0.009360495, 0.00376745, 0.028095591, 0.053520232, 0.014225015, 0.021678332, 0.0190& +&30232, 0.008469647, -0.009517251, 0.021228393, 0.023518013, 0.017257294, -0.007363803, 0.019302338, -0.033738927, 0.0263& +&73657, 0.035171784, 0.011839774, -0.018482329, 0.02011811, 0.013248425, 0.024080637, 0.010625273, 0.004094653, 0.0231987& +&02, 0.017814284, -0.024619569, 0.010533476, 0.006816853, 0.036182282, 0.021593923, 0.001242318, 0.023575119, 0.034104894& +&, 0.001860565, 0.008575384, 0.015923888, 0.006652471, 0.012165643, -0.009904473, 0.023456767, 0.020179302, 0.009474653, & +&0.007910207, 0.008693185, 0.007908047, 0.029221965, 0.029589087, 0.004367447, -0.004451924, 0.033090784, 0.038147609, 0.& +&008141577, 0.020422825, -0.043911345, 0.023678864, -0.072957692, 0.022019946, 0.025150793, 0.020267882, 0.017050591, 0.0& +&1677456, -0.032811535, 0.022656839, 0.075268226, 0.018938952, 0.01369519, -0.003146016, 0.013617264, -0.007424098, 0.022& +&4152, 0.015488477, 0.013005045, 0.00632964, 0.001242787, 0.032327706, 0.01191469, 0.006428877, 0.009360495, 0.00376745, & +&0.021678332, 0.019030232, 0.008469647, -0.009517251, 0.028095591, 0.053520232, 0.014225015, 0.017257294, -0.007363803, 0& +&.019302338, -0.033738927, 0.021228393, 0.023518013, 0.026373657, 0.035171784, 0.011839774, -0.018482329, 0.02011811, 0.0& +&13248425, 0.024080637, 0.010625273, 0.004094653, 0.017814284, -0.024619569, 0.023198702, 0.010533476, 0.006816853, 0.021& +&593923, 0.001242318, 0.036182282, -0.004274454, 0.006428529, -0.027175929, 0.006428529, -0.027175929, -0.000642445, -0.0& +&08725434, -0.000642445, -0.008725434, 0.008605003, -0.02933071, 0.008605003, -0.02933071, -0.046280435, -0.046280435, -0& +&.001067, -0.012202833, -0.001067, -0.012202833, -0.023293949, -0.023293949, 0.003079423, -0.015930595, 0.003079423, -0.0& +&15930595, 0.012053891, -0.047453298, 0.012053891, -0.047453298, 0.004693273, -0.017795117, 0.012792081, -0.046873102, -0& +&.007915347, -0.007915347, -0.004997151, -0.004997151, 0.024531767, 0.016521525, 0.025145453, 0.024112826, 0.021966477, 0& +&.020333245, 0.017315024, 0.019085939, 0.017783663, 0.025203626, 0.024713879, 0.024165338, 0.023653998, 0.025041195, 0.02& +&2887089, 0.023902978, 0.021600446, 0.026082389, 0.025831315, 0.021716867, 0.02119614, 0.022484254, 0.01745402, 0.0250578& +&88, 0.019643857, 0.018949018, 0.021748828, 0.019164126, 0.025642449, 0.024667616, 0.023401152, 0.022280733, 0.020674415,& +& 0.024791936, 0.023384337, 0.026086429, 0.019781182, 0.025726278, 0.022838737, 0.015421912, -0.029563207, -0.002413391, & +&0.008250503, 0.002089909, 0.009373529, -0.003797615, 0.009926239, 0.007216967, 0.008931099, 0.005966875, 0.002192471, -0& +&.003266075, -0.038027865, -0.04079054, -0.018131569, -0.020792562, -0.027081067, -0.003728904, -0.013060411, -0.00071660& +&7, 0.011143372, -0.002824009, 0.010992392, 0.007902082, 0.006632579, 0.002198317, 0.011207337, 0.005308865, 0.009366694,& +& 0.002116461, 0.005178083, 0.006343428, -0.00386957, -0.006605406, -0.011505416, -0.012612749, -0.018433595, -0.02596393& +&3, 0.01087445, 0.002988033, -0.008940944, 0.009389773, 0.006284503, 0.002539724, 0.032248516, 0.03130362, 0.0452685, 0.0& +&2564018, 0.024461728, 0.019821514, 0.032674816, 0.034913367, 0.030133799, 0.031220631, 0.026616201, 0.025442863, 0.02989& +&3551, 0.040189136, 0.027929603, 0.03089963, 0.028073751, 0.022762513, 0.034834169, 0.039639169, 0.025537026, 0.025161897& +&, 0.031904602, 0.022948952, 0.0207707, 0.032497158, 0.039340542, 0.027926982, 0.028857841, 0.028638066, 0.046425651, 0.0& +&25592543, 0.023207316, 0.030167096, 0.034542638, 0.027676411, 0.034303933, 0.036483317, 0.022584922, 0.035881944, 0.0279& +&97674, 0.024531767, 0.016521525, 0.021966477, 0.020333245, 0.025145453, 0.024112826, 0.017315024, 0.017783663, 0.0190859& +&39, 0.024165338, 0.023653998, 0.025203626, 0.024713879, 0.023902978, 0.021600446, 0.025041195, 0.022887089, 0.021716867,& +& 0.02119614, 0.026082389, 0.025831315, 0.01745402, 0.022484254, 0.019643857, 0.018949018, 0.025057888, 0.019164126, 0.02& +&1748828, 0.023401152, 0.022280733, 0.025642449, 0.024667616, 0.020674415, 0.024791936, 0.023384337, 0.019781182, 0.02608& +&6429, 0.022838737, 0.025726278, 0.015421912, -0.029563207, -0.002413391, 0.008250503, 0.002089909, 0.009373529, -0.00379& +&7615, 0.009926239, 0.007216967, 0.008931099, 0.005966875, 0.002192471, -0.003266075, -0.018131569, -0.020792562, -0.0380& +&27865, -0.04079054, -0.003728904, -0.013060411, -0.027081067, -0.000716607, 0.011143372, -0.002824009, 0.010992392, 0.00& +&7902082, 0.006632579, 0.002198317, 0.011207337, 0.005308865, 0.009366694, 0.002116461, 0.005178083, 0.006343428, -0.0038& +&6957, -0.006605406, -0.011505416, -0.012612749, -0.018433595, -0.025963933, 0.01087445, 0.002988033, -0.008940944, 0.009& +&389773, 0.006284503, 0.002539724, 0.032248516, 0.02564018, 0.024461728, 0.03130362, 0.0452685, 0.019821514, 0.030133799,& +& 0.031220631, 0.032674816, 0.034913367, 0.025442863, 0.026616201, 0.027929603, 0.03089963, 0.029893551, 0.040189136, 0.0& +&22762513, 0.028073751, 0.025537026, 0.025161897, 0.034834169, 0.039639169, 0.022948952, 0.0207707, 0.031904602, 0.027926& +&982, 0.028857841, 0.032497158, 0.039340542, 0.025592543, 0.023207316, 0.028638066, 0.046425651, 0.030167096, 0.034542638& +&, 0.027676411, 0.034303933, 0.022584922, 0.036483317, 0.027997674, 0.035881944, -0.010785104, 0.085065369, 0.00275197, 0& +&.00275197, 0.070641893, 0.053716, 0.070641893, 0.053716, 0.029092721, 0.023162823, 0.029092721, 0.023162823, 0.085683269& +&, 0.081293072, 0.085683269, 0.081293072, 0.01390002, 0.01390002, 0.079569037, 0.060475959, 0.079569037, 0.060475959, 0.0& +&20222174, 0.020222174, 0.071223123, 0.065373162, 0.071223123, 0.065373162, 0.053307626, 0.041182632, 0.053307626, 0.0411& +&82632, 0.081925247, 0.071797778, 0.081925247, 0.071797778, 0.036589833, 0.036589833, 0.08567471, 0.073765613, 0.07022203& +&, 0.043200301, -0.004546161, -0.004546161, -0.009461863, -0.009461863, 0.053191665, 0.053191665, 0.078941729, 0.07894172& +&9 /) diff --git a/DB/xtb/isopropylbenzene.fh b/DB/xtb/isopropylbenzene.fh new file mode 100644 index 0000000..7a1a55d --- /dev/null +++ b/DB/xtb/isopropylbenzene.fh @@ -0,0 +1,694 @@ +!>COSMO file for isopropylbenzene from xtb +real(wp), parameter :: area_isopropylbenzene_xtb = 347.4772229386409, volume_isopropylbenzene_xtb = 0, energy_isopropylb& +&enzene_xtb = -25.3852925665 +integer, parameter, dimension(21) :: aid_isopropylbenzene_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16& +&, 17, 18, 19, 20, 21 /) +real(wp), parameter, dimension(21,3) :: axyz_isopropylbenzene_xtb = reshape(btoa*(/ [2.51731873389108, 0.73611021713472,& +& 0.4073800819797], [-0.31747267749248, 0.37658943380148, 0.21264897137673], [3.74091645237897, 0.95466647188318, -2.2134& +&953494896], [3.75202485004789, -1.38894798018887, 1.94800636484664], [-1.97589792265454, 2.16372766097326, 1.22534739023& +&291], [-1.34442331731153, -1.7487183032572, -0.9827022696078], [-4.58641033972617, 1.8469739344487, 1.05448956414666], [& +&-3.94855267210928, -2.07353886993636, -1.15825355704342], [-5.58320778018549, -0.27498729908743, -0.13895755302182], [2.& +&83945833927435, 2.52308346233761, 1.41294683803571], [3.51991982732756, -0.80589248520526, -3.28202716129192], [5.767728& +&31481227, 1.33758648206802, -2.03326257293878], [2.88324227571327, 2.484850030125, -3.31165761169186], [2.90293273970552& +&, -1.53584464098272, 3.82961393527804], [5.77914202198771, -1.03225069383268, 2.1729529622041], [3.53042753360029, -3.21& +&61384559106, 0.99804340694514], [-1.21301426376808, 3.82793834862208, 2.16168621435462], [-0.10006159354368, -3.17179926& +&591098, -1.78891054830217], [-5.84058984661394, 3.26220982567497, 1.8564528666586], [-4.70722505941214, -3.7370579010551& +&, -2.09445234593978], [-7.61625561592157, -0.52855997170181, -0.27584962673166] /), shape(axyz_isopropylbenzene_xtb),ord& +&er=(/2,1/)) +character(len=2), parameter, dimension(21) :: aelement_isopropylbenzene_xtb = (/ 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c',& +& 'c', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(945) :: sid_isopropylbenzene_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& +&, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3& +&, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3& +&, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4& +&, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4& +&, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5& +&, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 6& +&, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7& +&, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7& +&, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8& +&, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9& +&, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9& +&, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 1& +&0, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 1& +&1, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 1& +&2, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 1& +&3, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 1& +&3, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 1& +&4, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 15, 15, 15, 15, 15, 15, 1& +&5, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 1& +&5, 15, 15, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 1& +&6, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 1& +&7, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 18, 18, 18, 18, 18, 18, 18, 18, 1& +&8, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 1& +&9, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 1& +&9, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 2& +&0, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 21, 21, 21, 21, 21, 21, 21, 2& +&1, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 2& +&1, 21, 21, 21, 21 /) +real(wp), parameter, dimension(945,3) :: sxyz_isopropylbenzene_xtb = reshape(btoa*(/ [6.748565783, 0.736110217, 0.407380& +&082], [2.517318734, 4.967357267, 0.407380082], [2.517318734, 0.736110217, 4.638627131], [4.960230357, 3.17902184, 2.8502& +&91705], [3.30058872, 1.519380203, 4.491058308], [1.734048748, 1.519380203, 4.491058308], [3.30058872, 4.819788443, 1.190& +&650068], [1.734048748, 4.819788443, 1.190650068], [3.30058872, 4.819788443, -0.375889904], [1.734048748, 4.819788443, -0& +&.375889904], [6.60099696, 1.519380203, 1.190650068], [5.438660758, 3.657452241, 1.321148736], [5.438660758, 3.657452241,& +& -0.506388572], [5.438660758, 1.649878871, 3.328722106], [3.431087388, 3.657452241, 3.328722106], [1.60355008, 3.6574522& +&41, 3.328722106], [4.191578649, 2.410370132, 3.91411062], [0.843058819, 2.410370132, 3.91411062], [4.191578649, 4.242840& +&755, 2.081639997], [4.191578649, 4.242840755, -1.266879833], [0.843058819, 4.242840755, -1.266879833], [6.024049272, 2.4& +&10370132, 2.081639997], [4.541416276, 4.451817517, 0.407380082], [0.493221192, 4.451817517, 0.407380082], [6.233026033, & +&2.760207759, 0.407380082], [0.493221192, 0.736110217, 4.123087381], [2.517318734, 2.760207759, 4.123087381], [2.51731873& +&4, 4.451817517, 2.431477624], [2.517318734, 4.451817517, -1.61671746], [2.517318734, -2.979597082, -1.61671746], [-0.317& +&472677, 0.376589434, 4.443896021], [-0.317472677, 0.376589434, -4.018598078], [-2.7603843, -2.066322189, 2.655560594], [& +&0.465797308, 1.15985942, 4.296327197], [0.465797308, -0.406680552, 4.296327197], [-1.100742663, -0.406680552, 4.29632719& +&7], [0.465797308, 1.15985942, -3.871029254], [-1.100742663, 1.15985942, -3.871029254], [0.465797308, 4.46026766, -0.5706& +&21014], [0.596295976, -2.54475259, 3.133990995], [-1.231241331, -2.54475259, 3.133990995], [0.596295976, 3.297931458, -2& +&.708693052], [-1.231241331, 3.297931458, -2.708693052], [1.356787238, 2.050849349, 3.719379509], [-1.991732593, -1.29767& +&0482, 3.719379509], [-1.991732593, 2.050849349, -3.294081566], [1.356787238, 3.883319972, -1.461610944], [1.706624864, 4& +&.092296733, 0.212648971], [-0.317472677, -1.647508108, 3.928356271], [-0.317472677, 2.400686976, -3.503058328], [-0.3174& +&72677, -3.339117866, 2.236746513], [-0.317472677, 4.092296733, -1.81144857], [7.972163502, 0.954666472, -2.213495349], [& +&3.740916452, 5.185913521, -2.213495349], [3.740916452, -3.276580578, -2.213495349], [3.740916452, 0.954666472, -6.444742& +&399], [6.183828075, 3.397578095, 0.229416274], [6.183828075, 3.397578095, -4.656406972], [1.298004829, 3.397578095, -4.6& +&56406972], [6.183828075, -1.488245151, -4.656406972], [1.298004829, -1.488245151, -4.656406972], [4.524186438, 1.7379364& +&58, -6.297173575], [2.957646467, 1.737936458, -6.297173575], [4.524186438, 0.171396486, -6.297173575], [2.957646467, 0.1& +&71396486, -6.297173575], [4.524186438, 5.038344698, -1.430225364], [2.957646467, 5.038344698, -1.430225364], [4.52418643& +&8, -3.129011754, -1.430225364], [2.957646467, -3.129011754, -1.430225364], [4.524186438, 5.038344698, -2.996765335], [2.& +&957646467, 5.038344698, -2.996765335], [4.524186438, -3.129011754, -2.996765335], [2.957646467, -3.129011754, -2.9967653& +&35], [7.824594678, 1.737936458, -1.430225364], [7.824594678, 0.171396486, -1.430225364], [7.824594678, 1.737936458, -2.9& +&96765335], [-0.342761773, 1.737936458, -2.996765335], [7.824594678, 0.171396486, -2.996765335], [6.662258476, 3.87600849& +&6, -1.299726696], [0.819574429, 3.876008496, -1.299726696], [6.662258476, -1.966675552, -1.299726696], [6.662258476, 3.8& +&76008496, -3.127264003], [0.819574429, 3.876008496, -3.127264003], [6.662258476, -1.966675552, -3.127264003], [6.6622584& +&76, 1.868435126, 0.707846674], [6.662258476, 1.868435126, -5.134837373], [0.819574429, 1.868435126, -5.134837373], [6.66& +&2258476, 0.040897818, -5.134837373], [0.819574429, 0.040897818, -5.134837373], [4.654685106, 3.876008496, 0.707846674], & +&[4.654685106, 3.876008496, -5.134837373], [2.827147798, 3.876008496, -5.134837373], [4.654685106, -1.966675552, -5.13483& +&7373], [2.827147798, -1.966675552, -5.134837373], [5.415176368, 2.628926387, 1.293235188], [5.415176368, 2.628926387, -5& +&.720225887], [2.066656537, 2.628926387, -5.720225887], [5.415176368, -0.719593443, -5.720225887], [2.066656537, -0.71959& +&3443, -5.720225887], [5.415176368, 4.46139701, -0.539235434], [2.066656537, 4.46139701, -0.539235434], [5.415176368, 4.4& +&6139701, -3.887755265], [2.066656537, 4.46139701, -3.887755265], [5.415176368, -2.552064066, -3.887755265], [2.066656537& +&, -2.552064066, -3.887755265], [7.24764699, 2.628926387, -0.539235434], [7.24764699, -0.719593443, -0.539235434], [7.247& +&64699, 2.628926387, -3.887755265], [0.234185915, 2.628926387, -3.887755265], [7.24764699, -0.719593443, -3.887755265], [& +&0.234185915, -0.719593443, -3.887755265], [5.765013994, 4.670373771, -2.213495349], [1.716818911, 4.670373771, -2.213495& +&349], [5.765013994, -2.761040828, -2.213495349], [7.456623752, 2.978764014, -2.213495349], [0.025209153, 2.978764014, -2& +&.213495349], [7.456623752, -1.06943107, -2.213495349], [5.765013994, 0.954666472, -5.929202649], [1.716818911, 0.9546664& +&72, -5.929202649], [7.456623752, 0.954666472, -0.189397808], [7.456623752, 0.954666472, -4.237592891], [0.025209153, 0.9& +&54666472, -4.237592891], [3.740916452, 2.978764014, -5.929202649], [3.740916452, -1.06943107, -5.929202649], [3.74091645& +&2, 4.670373771, -0.189397808], [3.740916452, 4.670373771, -4.237592891], [3.740916452, -2.761040828, -4.237592891], [7.9& +&83271899, -1.38894798, 1.948006365], [3.75202485, -5.62019503, 1.948006365], [3.75202485, -1.38894798, 6.179253414], [6.& +&194936473, 1.053963643, 4.390917988], [1.309113227, 1.053963643, 4.390917988], [6.194936473, -3.831859603, 4.390917988],& +& [1.309113227, -3.831859603, 4.390917988], [6.194936473, -3.831859603, -0.494905258], [4.535294836, -0.605677994, 6.0316& +&84591], [2.968754864, -0.605677994, 6.031684591], [4.535294836, -2.172217966, 6.031684591], [2.968754864, -2.172217966, & +&6.031684591], [4.535294836, 2.694730246, 2.731276351], [4.535294836, -5.472626206, 2.731276351], [2.968754864, -5.472626& +&206, 2.731276351], [4.535294836, -5.472626206, 1.164736379], [2.968754864, -5.472626206, 1.164736379], [7.835703076, -0.& +&605677994, 2.731276351], [7.835703076, -2.172217966, 2.731276351], [7.835703076, -0.605677994, 1.164736379], [7.83570307& +&6, -2.172217966, 1.164736379], [6.673366874, 1.532394044, 2.861775019], [6.673366874, -4.310290004, 2.861775019], [0.830& +&682826, -4.310290004, 2.861775019], [6.673366874, 1.532394044, 1.034237711], [6.673366874, -4.310290004, 1.034237711], [& +&0.830682826, -4.310290004, 1.034237711], [6.673366874, -0.475179326, 4.869348389], [0.830682826, -0.475179326, 4.8693483& +&89], [6.673366874, -2.302716634, 4.869348389], [0.830682826, -2.302716634, 4.869348389], [6.673366874, -0.475179326, -0.& +&973335659], [6.673366874, -2.302716634, -0.973335659], [4.665793504, 1.532394044, 4.869348389], [2.838256196, 1.53239404& +&4, 4.869348389], [4.665793504, -4.310290004, 4.869348389], [2.838256196, -4.310290004, 4.869348389], [4.665793504, -4.31& +&0290004, -0.973335659], [2.838256196, -4.310290004, -0.973335659], [5.426284765, 0.285311935, 5.454736903], [2.077764935& +&, 0.285311935, 5.454736903], [5.426284765, -3.063207896, 5.454736903], [2.077764935, -3.063207896, 5.454736903], [5.4262& +&84765, -3.063207896, -1.558724173], [2.077764935, -3.063207896, -1.558724173], [5.426284765, 2.117782558, 3.62226628], [& +&2.077764935, 2.117782558, 3.62226628], [5.426284765, -4.895678518, 3.62226628], [2.077764935, -4.895678518, 3.62226628],& +& [5.426284765, -4.895678518, 0.273746449], [2.077764935, -4.895678518, 0.273746449], [7.258755388, 0.285311935, 3.622266& +&28], [7.258755388, -3.063207896, 3.62226628], [0.245294312, -3.063207896, 3.62226628], [7.258755388, 0.285311935, 0.2737& +&46449], [7.258755388, -3.063207896, 0.273746449], [5.776122392, 2.326759319, 1.948006365], [5.776122392, -5.10465528, 1.& +&948006365], [1.727927308, -5.10465528, 1.948006365], [7.467732149, 0.635149562, 1.948006365], [7.467732149, -3.413045522& +&, 1.948006365], [0.036317551, -3.413045522, 1.948006365], [5.776122392, -1.38894798, 5.663713664], 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0.178345189, 0.178345189, 0.178345189 /) +real(wp), parameter, dimension(945) :: su_isopropylbenzene_xtb = (/ 0.000254671, 7.4842e-05, 4.0924e-05, 3.056e-06, 0.00& +&0262971, 6.1942e-05, -2.4417e-05, 0.000112291, 0.000276854, 2.5419e-05, 0.000293708, 3.8178e-05, 5.7768e-05, 0.000142445& +&, -0.000111115, 9.7432e-05, 0.000312009, -1.5613e-05, -0.000191955, 2.347e-06, -0.000118144, 0.000172493, 0.000220406, 1& +&.5e-08, 0.000239738, -9.553e-05, 3.6575e-05, -1.7576e-05, 6.8213e-05, 0.000158519, -0.000337948, -0.000228422, -0.000394& +&, -0.000164651, -0.000435471, -0.000553072, -7.0881e-05, -0.000769183, -2.0443e-05, -2.2957e-05, -0.000858554, -0.000427& +&842, -0.00075915, 1.9864e-05, -0.000815481, -0.000924876, -2.9106e-05, 2.74e-07, -0.000717417, -0.000811163, -0.00013390& +&1, -0.000334285, -0.000678972, -0.000234023, -0.00049011, 4.614e-06, -0.000294044, 0.000113257, -0.000787616, 0.00014161& +&4, -0.000351694, -0.00016447, -2.322e-05, -3.509e-05, 9.6573e-05, -0.000319961, 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0.001287927,& +& 0.001676962, 0.00056644, 8.809e-06, 0.001108344, 0.001459907, 0.00163896, 9.907e-06, 0.000281216, 0.00119247, 0.0016210& +&91, 0.001606926, 0.001645776, 0.001690867, 0.00022045, 0.000737091, 0.002060144, 0.001988309, 0.001102408, 0.001434063, & +&0.000388078, 9.7757e-05, 9.93e-06, 0.000252162, 0.002022159, 0.002067022, 0.002074449, 0.002115106, 0.002075413, 0.00138& +&7311, 0.002109885, 0.001097901, 0.002094694, 0.00193616, 0.001628681, 0.001299981, 0.000404613, 0.001183434, 0.000424171& +&, 1.204e-06, 0.001370644, 4.1693e-05, 0.000806833, 0.002037605, 0.002076761, 0.0021024, 0.001924116, 0.001610445, 9.5415& +&e-05, 0.00207797, 0.002072669, 0.001281718, 0.000262577, 0.002056555, 0.002099545, 0.002060478, 0.000660927, 7.2615e-05,& +& 0.001950337, 0.002069286, 0.001371454, 0.00158378, 0.002007392, 0.002066375, 0.002016779, 0.002052612, 0.000556336, 0.0& +&013838, 0.001624389, 0.002017894, 0.000536197, 0.000522012, 2.0925e-05, 9.1674e-05, 0.001997447, 0.002061729, 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0.& +&001815249, 0.000103659, 0.001782555, 0.001281053, 2.6349e-05, 0.00178969, 0.000154299, 0.001432338, 0.001780988, 0.00065& +&5606, 0.001196811, 0.001796634, 0.001805907, 6.4527e-05, 0.001813559, 0.001362694, 0.001498815, 0.001481171, 0.000359047& +&, 0.001790305, 0.000983239, 0.001229187, 0.000199129, 0.001459951, 0.000664308, 0.000200634, 0.001031151, 0.000127235, 0& +&.001011175, 0.001474339, 0.000483322, 0.001296909, 0.001417745, 0.000697215, 0.001107477, 0.000192441, 0.001463202, 0.00& +&1435627, 0.001468963, 0.000734169, 3.1343e-05, 0.001007772, 0.001463854, 8.0211e-05, 0.000111801, 0.00144465, 2.3116e-05& +&, 0.000493276, 0.001477626, 0.001162693, 0.001480445, 0.00019137, 0.001046466, 4.2453e-05, 0.001466575, 0.001467027, 0.0& +&01087872, 0.00132034, 0.000101578, 0.001188216, 0.001446151, 0.000281679, 0.000148906, 0.001453405, 0.00040876, 0.000279& +&201, 0.000639964, 0.001474587, 2.5e-08, 0.000122012, 0.000657653, 0.001193152, 0.001076819, 0.001424444, 0.001460827, 0.& +&001460933, 0.000295758, 0.000955351, 0.001321865, 0.000236345, 0.001477392, 0.000208037, 0.001378622, 6.0569e-05, 0.0014& +&55263, 0.001478349, 0.000770373, 0.001492773, 9.5164e-05, 0.001130949, 0.001321814, 0.001442711, 0.000366602, 0.00147768& +&7, 0.000725268, 0.00147568, 0.001325826, 5.2e-08, 0.000902386, 0.00072746, 0.001446778, 0.000554559, 0.001490966, 0.0014& +&21773, 0.000410228, 0.000965457, 0.000710263, 0.001181205, 6.5e-08, 8.803e-06, 2.0834e-05, 4.0895e-05, 0.001447648, 0.00& +&1417547, 0.001425526, 0.001411619, 0.000849924, 0.001359303, 0.000986281, 0.001386546, 0.0009607, 0.001143394, 0.0012552& +&4, 0.001345517, 2.958e-06, 8.8298e-05, 1.8919e-05, 0.000179582, 0.000212754, 0.000518929, 0.000427468, 4.7405e-05, 0.000& +&628691, 0.001336305, 0.001428473, 0.001399173, 0.001434794, 0.000129463, 0.000872462, 0.001403639, 0.001420835, 0.000254& +&177, 0.000681213, 0.001423129, 0.001423873 /) +real(wp), parameter, dimension(945) :: spot_isopropylbenzene_xtb = (/ 0.007909787, 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-0.004529229, & +&-0.006529639, -0.002675471, -0.006309031, -0.006840446, -0.006213105, -0.004363223, -0.01782034, -0.012412354, -0.019416& +&868, -0.013605624, -0.008377543, -0.02149438, -0.011020679, -0.021195692, -0.010829765, -0.006746233, -0.008957361, -0.0& +&10985592, -0.002387437, -0.003537999, -0.003201355, -0.004160649, -0.000931745, -0.006510501, -0.005424402, -0.002981067& +&, -0.000308607, -0.010024887, -0.008442287, -0.003025574, -0.001505317, -0.015721779, -0.015715966, -0.013855251, -0.016& +&837478, 0.009394862, 0.005997234, 0.010124602, 0.009084431, 0.007870402, 0.00701445, 0.010125742, 0.009752186, 0.0088147& +&31, 0.008120863, 0.007980433, 0.009998481, 0.008770336, 0.008477118, 0.008719593, 0.010236988, 0.009840107, 0.009360465,& +& 0.008052216, 0.01045132, 0.009891465, 0.007570339, 0.005451496, 0.009432547, 0.009695736, 0.008336286, 0.008793441, 0.0& +&06932404, 0.004032832, 0.007201074, 0.009209762, 0.010365914, 0.006412191, 0.011231718, 0.008049212, 0.010925494, 0.0089& +&60361, 0.007178266, 0.006315538, 0.009350457, 0.008535158, 0.010299853, 0.010544184, 0.011480015, 0.011495259, 0.0084200& +&94, 0.008255873, 0.010538891, 0.009258534, 0.002322653, 0.009685793, 0.005962511, 0.011230245, 0.010636801, 0.010423772,& +& 0.008808227, 0.00799982, 0.008229563, 0.011422956, 0.01085487, 0.009969213, 0.005786013, 0.010539759, 0.01083009, 0.008& +&799488, 0.008617094, 0.006134185, 0.001373586, 0.010272959, 0.007829383, 0.011528525, 0.013077272, 0.010982333, 0.009953& +&814, 0.010935521, 0.010573471, 0.00824868, 0.008434125, 0.013012698, 0.012913934, 0.012911736, 0.012811075, 0.011719427,& +& 0.010775647, 0.011681205, 0.011030421, 0.011595924, 0.011470603, 0.011392836, 0.011286347, 0.008088843, 0.008529012, 0.& +&009306313, 0.008131506, 0.009537052, 0.009310542, 0.009855582, 0.007047796, 0.009966015, 0.012421217, 0.012131329, 0.012& +&265868, 0.012032668, 0.010505216, 0.008846043, 0.012613356, 0.012255217, 0.009680915, 0.009889539, 0.012638229, 0.012380& +&335, -0.007629337, 0.004197664, 0.004195665, 0.005662752, 0.002838069, 0.004937322, 0.00422847, 0.00372169, 0.003120988,& +& 0.003810737, 0.002898845, 0.005069715, 0.004180039, -0.007477193, -0.003758478, -0.006905276, -0.001048849, 0.005187397& +&, 0.001245957, 0.004730818, 0.001447329, -0.00044901, 0.005714909, 0.004769162, 0.005491585, 0.003803643, 0.001119316, 0& +&.002486738, 0.000484708, 0.005652468, 0.003739208, -0.006094789, -2.6329e-05, -0.005068285, 0.004703762, 0.002156479, -0& +&.002397023, 0.004256882, 0.002419021, -0.001983229, 0.005213158, 0.001710804, 0.005243165, -0.007707698, 0.005279828, 0.& +&003698457, 0.000352199, 0.004868496, 0.002305643, 0.005387503, 0.004508826, 0.005681913, 0.004856881, 0.002440005, -0.00& +&5524175, -0.004139138, -0.004135525, -0.000217528, 0.005102021, 0.00106993, 0.005407271, 0.001787263, 0.003619106, 0.002& +&538471, 0.005073349, 0.004216086, 0.005014467, 0.002972283, 0.005668081, 0.003908462, -0.000496763, 0.003985063, 0.00254& +&3362, -0.00255197, -0.000534064, 1.4161e-05, -0.004279924, 0.00572844, 0.003361265, -0.001205217, 0.004343191, 0.0052335& +&69, 0.001514308, 0.004043128, 0.013080699, 0.01108601, 0.010649736, 0.01060509, 0.010157117, 0.008450847, 0.008304842, 0& +&.007718294, 0.012993497, 0.012862533, 0.012989365, 0.012818513, 0.011695689, 0.011278434, 0.011606469, 0.011231109, 0.01& +&1681576, 0.011525376, 0.011175355, 0.010799703, 0.008489432, 0.009964537, 0.009628362, 0.007679545, 0.009805616, 0.00919& +&4729, 0.008864215, 0.012408678, 0.012142206, 0.012371434, 0.011949627, 0.010154545, 0.009931821, 0.01266642, 0.01232829,& +& 0.010433231, 0.008416375, 0.012538372, 0.012369203, 0.0104038, 0.007198534, 0.003811163, 0.01083894, 0.010327809, 0.009& +&165785, 0.009353345, 0.01001396, 0.009259255, 0.01110494, 0.01056314, 0.009478744, 0.00563359, 0.010655795, 0.008117929,& +& 0.008779033, 0.008646235, 0.006828295, 0.005818045, 0.011500025, 0.011457157, 0.010347845, 0.010768951, 0.009077457, 0.& +&007153161, 0.011379313, 0.010550873, 0.000848396, 0.009690773, 0.00692917, 0.010630829, 0.008731044, 0.009393485, 0.0037& +&58082, 0.006778709, 0.006598787, 0.011080954, 0.008287745, 0.011483933, 0.003676902, 0.000371802, 0.006300249, 0.0008738& +&95, 0.002145374, 0.002774235, 0.000809688, -0.000280829, -0.002903891, 0.004933055, 0.003386157, 0.003682673, 0.00189292& +&, 0.008139842, 0.007450578, 0.006747654, -0.000222844, 0.005477233, 0.005658391, 0.002748067, 0.005129626, 0.003339692, & +&-0.000575679, 0.004883284, 0.001061516, 0.00591393, 0.002570916, 0.003276878, -0.001373877, 0.007239201, 0.004833419, 0.& +&005507453, 0.000924187, 0.00728565, 0.003090009, -0.003071662, 0.006235143, 0.003494693, 0.004574249, 0.000784883, 0.008& +&514033, 0.007507715, 0.004398685, 0.008112103, 0.010774145, 0.004523272, 0.00719594, 0.004211358, 0.007936626, 0.0052883& +&8, 0.009029355, 0.006868842, 0.009643759, 0.007888592, 0.010807505, 0.010531255, 0.01116577, 0.008978881, 0.010658772, 0& +&.004305058, 0.00927004, 0.006781958, 0.004431001, 0.009466508, 0.003897322, 0.008234031, 0.010200208, 0.005636965, 0.010& +&138673, 0.011428331, 0.01006516, 0.003523248, 0.011310739, 0.008460036, 0.010770656, 0.007360894, 0.004726214, 0.0083888& +&9, -0.000243725, 0.000629271, -0.002714288, 0.002276744, -0.001551875, -0.002322819, -0.000415344, -0.003287678, 0.00047& +&2919, 0.001738225, -0.001192963, 0.000449213, 0.001006231, -0.000934825, -6.6252e-05, -0.002123902, 0.00226815, 0.001022& +&221, 0.001231165, -0.001320795, -0.003905982, 0.000456982, 0.001908762, -0.003616697, -0.002098008, 0.001355752, -0.0042& +&6383, -0.000308464, 0.002371484, -0.000216412, 0.001926294, -0.002630054, -0.000448593, -0.002289587, 0.001759758, 0.001& +&473183, -0.000476126, 0.000413334, -0.002859387, 0.000458361, 0.001608123, -0.002358499, -0.001364101, 0.003107496, -0.0& +&00357118, -0.001441478, 0.002469047, 0.003345443, -0.002980818, -0.001860681, 0.000843305, 0.001412447, 0.001946177, 0.0& +&02374785, 0.003490629, 0.003729308, -0.000945517, 0.000630515, 0.001512665, 0.001896805, 0.003064841, -0.001678455, 0.00& +&1755899, -0.002347144, 0.003560414, 0.003823164, 0.001920684, 0.002746384, -0.000549195, 0.000944543, 0.0034361, 0.00389& +&16, -0.000971946, 0.002274611, 0.00210212, 0.003003165, 0.00154724, -0.001877798, 0.000299114, 5.2755e-05, 0.002925769, & +&5.7604e-05, 0.004059378, 0.001535368, -0.002030209, -0.00150253, -0.002154247, -9.4948e-05, -0.00580745, -0.004670101, -& +&0.004110289, -0.003092414, 0.001135132, 0.001369676, 0.001234968, 0.001577325, -0.001023472, 2.1271e-05, -0.001166973, 0& +&.000543292, -0.001136154, -0.000980462, -0.000643585, 7.2383e-05, -0.005459822, -0.002716546, -0.004242442, -0.003890464& +&, -0.003727808, -0.001834785, -0.00256732, -0.004413404, -0.001096604, 7.7887e-05, 0.000490253, 0.00015578, 0.001129765,& +& -0.003211941, -0.000993199, 0.000444446, 0.001246494, -0.003327049, -0.002032844, 0.00050675, 0.000949418 /) diff --git a/DB/xtb/isopropyltoluene.fh b/DB/xtb/isopropyltoluene.fh new file mode 100644 index 0000000..e54666e --- /dev/null +++ b/DB/xtb/isopropyltoluene.fh @@ -0,0 +1,793 @@ +!>COSMO file for isopropyltoluene from xtb +real(wp), parameter :: area_isopropyltoluene_xtb = 392.1414640126669, volume_isopropyltoluene_xtb = 0, energy_isopropylt& +&oluene_xtb = -28.5562839082 +integer, parameter, dimension(24) :: aid_isopropyltoluene_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16& +&, 17, 18, 19, 20, 21, 22, 23, 24 /) +real(wp), parameter, dimension(24,3) :: axyz_isopropyltoluene_xtb = reshape(btoa*(/ [3.73654144143438, -0.81193232443962& +&, -0.00698602239569], [0.88832564632885, -0.50832905542022, 0.00139761013745], [4.93198186652615, 0.32114998874322, 2.38& +&064698085519], [4.92078891967608, 0.33412127198369, -2.39380455533169], [-0.23826493151016, 1.88399280916476, 0.00063335& +&122516], [-0.70144406162296, -2.6133962704855, 0.0218877239296], [-4.44520290490508, 0.04131443133145, 0.0290453072529],& +& [-2.85306451736602, 2.15231464777365, 0.01606844370864], [-3.321789049717, -2.34623063447408, 0.03787262139988], [-7.27& +&420953165988, 0.33817021391201, -0.01539111088253], [4.13216914186269, -2.84982890917748, -0.01329768854664], [4.6314920& +&108283, 2.36933679239121, 2.45506994416768], [6.9740664868165, -0.02178646919361, 2.40057363693549], [4.11400403803189, & +&-0.51032717815577, 4.09016787651511], [4.09449426523701, -0.48742723317414, -4.10411992910119], [6.96258209142461, -0.00& +&955173678276, -2.42510408525835], [4.62153996825076, 2.38287534416421, -2.45579558718259], [0.93633091260043, 3.57092544& +&923896, -0.00440209203213], [0.12193512549703, -4.49802369202099, 0.0330151349929], [-3.67637661209567, 4.03684434222177& +&, 0.02199029347297], [-4.51006421389357, -4.0244273270995, 0.06130478892714], [-8.21168381026955, -1.26853602154982, 0.8& +&8660059699489], [-7.86226990839652, 2.07076038726927, 0.94766744478464], [-7.97188237307826, 0.44799117377936, -1.965040& +&6845688] /), shape(axyz_isopropyltoluene_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(24) :: aelement_isopropyltoluene_xtb = (/ 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c',& +& 'c', 'c', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(1082) :: sid_isopropyltoluene_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & +&1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, & +&3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, & +&3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, & +&4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, & +&4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, & +&5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, & +&6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, & +&6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, & +&7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, & +&8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, & +&9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 10, 10, 10, 10, 10, 10, 10, 10, 10, & +&10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, & +&10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, & +&10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, & +&11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, & +&12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 13, 13, 13, 13, 13, 13, 13, 13, & +&13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, & +&13, 13, 13, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, & +&14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, & +&15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 16, 16, 16, 16, 16, 16, & +&16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, & +&16, 16, 16, 16, 16, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, & +&17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, & +&18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 19, 19, 19, 19, 19, 19, 19, 19, & +&19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, & +&19, 19, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, & +&20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, & +&21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 22, 22, 22, 22, 22, 22, & +&22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, & +&22, 22, 22, 22, 22, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, & +&23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, & +&24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24 /) +real(wp), parameter, dimension(1082,3) :: sxyz_isopropyltoluene_xtb = reshape(btoa*(/ [7.967788491, -0.811932324, -0.006& +&986022], [3.736541441, 3.419314725, -0.006986022], [3.736541441, -5.043179374, -0.006986022], [6.179453064, -3.254843947& +&, 2.435925601], [6.179453064, -3.254843947, -2.449897645], [4.519811427, -4.89561055, 0.776283963], [2.953271456, -4.895& +&61055, 0.776283963], [4.519811427, -4.89561055, -0.790256008], [2.953271456, -4.89561055, -0.790256008], [7.820219667, -& +&1.59520231, 0.776283963], [7.820219667, -1.59520231, -0.790256008], [6.657883465, -3.733274348, 0.906782632], [6.6578834& +&65, -3.733274348, -0.920754676], [4.650310095, -3.733274348, 2.914356001], [2.822772788, -3.733274348, 2.914356001], [4.& +&650310095, -3.733274348, -2.928328046], [2.822772788, -3.733274348, -2.928328046], [2.062281526, -2.48619224, 3.49974451& +&5], [2.062281526, -2.48619224, -3.51371656], [5.410801357, -4.318662862, 1.667273893], [2.062281526, -4.318662862, 1.667& +&273893], [5.410801357, -4.318662862, -1.681245938], [2.062281526, -4.318662862, -1.681245938], [7.243271979, -2.48619224& +&, 1.667273893], [7.243271979, -2.48619224, -1.681245938], [5.760638983, -4.527639624, -0.006986022], [7.452248741, -2.83& +&6029866, -0.006986022], [3.736541441, -2.836029866, 3.708721277], [3.736541441, -2.836029866, -3.722693322], [3.73654144& +&1, -4.527639624, 2.017111519], [3.736541441, -4.527639624, -2.031083564], [0.888325646, -0.508329055, 4.23264466], [0.88& +&8325646, -0.508329055, -4.229849439], [1.671595632, 0.27494093, 4.085075836], [0.10505566, 0.27494093, 4.085075836], [1.& +&671595632, -1.291599041, 4.085075836], [0.10505566, -1.291599041, 4.085075836], [1.671595632, 0.27494093, -4.082280616],& +& [0.10505566, 0.27494093, -4.082280616], [1.671595632, -1.291599041, -4.082280616], [0.10505566, -1.291599041, -4.082280& +&616], [1.8020943, -3.429671079, 2.922739634], [1.8020943, -3.429671079, -2.919944414], [-0.785934269, 1.16593086, 3.5081& +&28148], [-0.785934269, -2.182588971, 3.508128148], [-0.785934269, 1.16593086, -3.505332928], [-0.785934269, -2.182588971& +&, -3.505332928], [2.562585562, -4.015059593, 1.675657525], [2.562585562, -4.015059593, -1.672862305], [-1.135771895, -0.& +&508329055, 3.71710491], [-1.135771895, -0.508329055, -3.714309689], [0.888325646, 1.515768486, 3.71710491], [0.888325646& +&, -2.532426597, 3.71710491], [0.888325646, 1.515768486, -3.714309689], [0.888325646, -2.532426597, -3.714309689], [9.163& +&228916, 0.321149989, 2.380646981], [4.931981867, 4.552397038, 2.380646981], [4.931981867, -3.910097061, 2.380646981], [4& +&.931981867, 0.321149989, 6.61189403], [7.37489349, 2.764061612, 4.823558604], [2.489070244, 2.764061612, 4.823558604], [& +&7.37489349, -2.121761634, 4.823558604], [2.489070244, -2.121761634, 4.823558604], [7.37489349, 2.764061612, -0.062264642& +&], [7.37489349, -2.121761634, -0.062264642], [5.715251852, 1.104419975, 6.464325207], [4.148711881, 1.104419975, 6.46432& +&5207], [5.715251852, -0.462119997, 6.464325207], [4.148711881, -0.462119997, 6.464325207], [5.715251852, 4.404828215, 3.& +&163916967], [4.148711881, 4.404828215, 3.163916967], [5.715251852, -3.762528237, 3.163916967], [4.148711881, -3.76252823& +&7, 3.163916967], [5.715251852, 4.404828215, 1.597376995], [4.148711881, 4.404828215, 1.597376995], [5.715251852, -3.7625& +&28237, 1.597376995], [9.015660092, 1.104419975, 3.163916967], [9.015660092, -0.462119997, 3.163916967], [9.015660092, 1.& +&104419975, 1.597376995], [9.015660092, -0.462119997, 1.597376995], [7.85332389, 3.242492013, 3.294415635], [2.010639843,& +& 3.242492013, 3.294415635], [7.85332389, -2.600192035, 3.294415635], [2.010639843, -2.600192035, 3.294415635], [7.853323& +&89, 3.242492013, 1.466878327], [7.85332389, -2.600192035, 1.466878327], [7.85332389, 1.234918643, 5.301989005], [2.01063& +&9843, 1.234918643, 5.301989005], [7.85332389, -0.592618665, 5.301989005], [2.010639843, -0.592618665, 5.301989005], [7.8& +&5332389, 1.234918643, -0.540695043], [5.84575052, 3.242492013, 5.301989005], [4.018213213, 3.242492013, 5.301989005], [5& +&.84575052, -2.600192035, 5.301989005], [4.018213213, -2.600192035, 5.301989005], [5.84575052, 3.242492013, -0.540695043]& +&, [6.606241782, 1.995409904, 5.887377519], [3.257721951, 1.995409904, 5.887377519], [6.606241782, -1.353109927, 5.887377& +&519], [3.257721951, -1.353109927, 5.887377519], [6.606241782, 3.827880527, 4.054906896], [3.257721951, 3.827880527, 4.05& +&4906896], [6.606241782, -3.185580549, 4.054906896], [3.257721951, -3.185580549, 4.054906896], [6.606241782, 3.827880527,& +& 0.706387065], [3.257721951, 3.827880527, 0.706387065], [6.606241782, -3.185580549, 0.706387065], [8.438712404, 1.995409& +&904, 4.054906896], [1.425251329, 1.995409904, 4.054906896], [8.438712404, -1.353109927, 4.054906896], [1.425251329, -1.3& +&53109927, 4.054906896], [8.438712404, 1.995409904, 0.706387065], [8.438712404, -1.353109927, 0.706387065], [6.956079408,& +& 4.036857288, 2.380646981], [2.907884325, 4.036857288, 2.380646981], [6.956079408, -3.394557311, 2.380646981], [2.907884& +&325, -3.394557311, 2.380646981], [8.647689166, 2.34524753, 2.380646981], [8.647689166, -1.702947553, 2.380646981], [6.95& +&6079408, 0.321149989, 6.09635428], [2.907884325, 0.321149989, 6.09635428], [8.647689166, 0.321149989, 4.404744523], [1.2& +&16274567, 0.321149989, 4.404744523], [8.647689166, 0.321149989, 0.356549439], [4.931981867, 2.34524753, 6.09635428], [4.& +&931981867, -1.702947553, 6.09635428], [4.931981867, 4.036857288, 4.404744523], [4.931981867, -3.394557311, 4.404744523],& +& [4.931981867, 4.036857288, 0.356549439], [9.152035969, 0.334121272, -2.393804555], [4.92078892, 4.565368321, -2.3938045& +&55], [4.92078892, -3.897125777, -2.393804555], [4.92078892, 0.334121272, -6.625051605], [7.363700543, 2.777032895, 0.049& +&107068], [7.363700543, -2.108790351, 0.049107068], [7.363700543, 2.777032895, -4.836716178], [2.477877297, 2.777032895, & +&-4.836716178], [7.363700543, -2.108790351, -4.836716178], [2.477877297, -2.108790351, -4.836716178], [5.704058906, 1.117& +&391258, -6.477482781], [4.137518934, 1.117391258, -6.477482781], [5.704058906, -0.449148714, -6.477482781], [4.137518934& +&, -0.449148714, -6.477482781], [5.704058906, 4.417799498, -1.610534569], [4.137518934, 4.417799498, -1.610534569], [5.70& +&4058906, -3.749556954, -1.610534569], [5.704058906, 4.417799498, -3.177074541], [4.137518934, 4.417799498, -3.177074541]& +&, [5.704058906, -3.749556954, -3.177074541], [4.137518934, -3.749556954, -3.177074541], [9.004467145, 1.117391258, -1.61& +&0534569], [9.004467145, -0.449148714, -1.610534569], [9.004467145, 1.117391258, -3.177074541], [9.004467145, -0.44914871& +&4, -3.177074541], [7.842130944, 3.255463296, -1.480035901], [7.842130944, -2.587220752, -1.480035901], [7.842130944, 3.2& +&55463296, -3.307573209], [1.999446896, 3.255463296, -3.307573209], [7.842130944, -2.587220752, -3.307573209], [1.9994468& +&96, -2.587220752, -3.307573209], [7.842130944, 1.247889926, 0.527537468], [7.842130944, 1.247889926, -5.315146579], [1.9& +&99446896, 1.247889926, -5.315146579], [7.842130944, -0.579647382, -5.315146579], [1.999446896, -0.579647382, -5.31514657& +&9], [5.834557574, 3.255463296, 0.527537468], [4.007020266, 3.255463296, 0.527537468], [5.834557574, 3.255463296, -5.3151& +&46579], [4.007020266, 3.255463296, -5.315146579], [5.834557574, -2.587220752, -5.315146579], [4.007020266, -2.587220752,& +& -5.315146579], [6.595048835, 2.008381187, -5.900535093], [3.246529004, 2.008381187, -5.900535093], [6.595048835, -1.340& +&138643, -5.900535093], [3.246529004, -1.340138643, -5.900535093], [6.595048835, 3.84085181, -0.71954464], [3.246529004, & +&3.84085181, -0.71954464], [6.595048835, -3.172609266, -0.71954464], [6.595048835, 3.84085181, -4.068064471], [3.24652900& +&4, 3.84085181, -4.068064471], [6.595048835, -3.172609266, -4.068064471], [3.246529004, -3.172609266, -4.068064471], [8.4& +&27519458, 2.008381187, -0.71954464], [8.427519458, -1.340138643, -0.71954464], [8.427519458, 2.008381187, -4.068064471],& +& [1.414058382, 2.008381187, -4.068064471], [8.427519458, -1.340138643, -4.068064471], [1.414058382, -1.340138643, -4.068& +&064471], [6.944886461, 4.049828571, -2.393804555], [2.896691378, 4.049828571, -2.393804555], [6.944886461, -3.381586027,& +& -2.393804555], [2.896691378, -3.381586027, -2.393804555], [8.636496219, 2.358218814, -2.393804555], [8.636496219, -1.68& +&997627, -2.393804555], [6.944886461, 0.334121272, -6.109511855], [2.896691378, 0.334121272, -6.109511855], [8.636496219,& +& 0.334121272, -0.369707014], [8.636496219, 0.334121272, -4.417902097], [1.20508162, 0.334121272, -4.417902097], [4.92078& +&892, 2.358218814, -6.109511855], [4.92078892, -1.68997627, -6.109511855], [4.92078892, 4.049828571, -0.369707014], [4.92& +&078892, 4.049828571, -4.417902097], [4.92078892, -3.381586027, -4.417902097], [-0.238264932, 6.115239859, 0.000633351], & +&[-0.238264932, 1.883992809, 4.231880401], [-0.238264932, 1.883992809, -4.230613698], [2.204646691, 4.326904432, 2.443544& +&974], [2.204646691, 4.326904432, -2.442278272], [0.545005054, 2.667262795, 4.084311577], [-1.021534917, 2.667262795, 4.0& +&84311577], [0.545005054, 1.100722823, 4.084311577], [-1.021534917, 1.100722823, 4.084311577], [0.545005054, 2.667262795,& +& -4.083044875], [-1.021534917, 2.667262795, -4.083044875], [0.545005054, 1.100722823, -4.083044875], [-1.021534917, 1.10& +&0722823, -4.083044875], [0.545005054, 5.967671035, 0.783903337], [-1.021534917, 5.967671035, 0.783903337], [0.545005054,& +& 5.967671035, -0.782636635], [-1.021534917, 5.967671035, -0.782636635], [2.683077092, 4.805334833, 0.914402005], [2.6830& +&77092, 4.805334833, -0.913135303], [0.675503722, 4.805334833, 2.921975375], [-1.152033585, 4.805334833, 2.921975375], [0& +&.675503722, 4.805334833, -2.920708673], [-1.152033585, 4.805334833, -2.920708673], [1.435994984, 3.558252725, 3.50736388& +&9], [-1.912524847, 3.558252725, 3.507363889], [-1.912524847, 0.209732894, 3.507363889], [1.435994984, 3.558252725, -3.50& +&6097187], [-1.912524847, 3.558252725, -3.506097187], [-1.912524847, 0.209732894, -3.506097187], [1.435994984, 5.39072334& +&7, 1.674893267], [-1.912524847, 5.390723347, 1.674893267], [1.435994984, 5.390723347, -1.673626564], [-1.912524847, 5.39& +&0723347, -1.673626564], [1.78583261, 5.599700109, 0.000633351], [3.477442368, 3.908090351, 0.000633351], [1.78583261, 1.& +&883992809, 3.716340651], [-2.262362473, 1.883992809, 3.716340651], [1.78583261, 1.883992809, -3.715073948], [-2.26236247& +&3, 1.883992809, -3.715073948], [-0.238264932, 3.908090351, 3.716340651], [-0.238264932, -0.140104733, 3.716340651], [-0.& +&238264932, 3.908090351, -3.715073948], [-0.238264932, -0.140104733, -3.715073948], [-0.238264932, 5.599700109, 2.0247308& +&93], [-0.238264932, 5.599700109, -2.02346419], [-0.701444062, -6.84464332, 0.021887724], [-0.701444062, -2.61339627, 4.2& +&53134773], [-0.701444062, -2.61339627, -4.209359325], [1.741467561, -5.056307893, 2.464799347], [-3.144355685, -5.056307& +&893, 2.464799347], [1.741467561, -5.056307893, -2.421023899], [-3.144355685, -5.056307893, -2.421023899], [0.081825924, & +&-1.830126285, 4.10556595], [-1.484714047, -1.830126285, 4.10556595], [0.081825924, -3.396666256, 4.10556595], [-1.484714& +&047, -3.396666256, 4.10556595], [0.081825924, -1.830126285, -4.061790502], [-1.484714047, -1.830126285, -4.061790502], [& +&0.081825924, -3.396666256, -4.061790502], [-1.484714047, -3.396666256, -4.061790502], [0.081825924, -6.697074496, 0.8051& +&5771], [-1.484714047, -6.697074496, 0.80515771], [0.081825924, -6.697074496, -0.761382262], [-1.484714047, -6.697074496,& +& -0.761382262], [2.219897962, -5.534738294, 0.935656378], [2.219897962, -5.534738294, -0.89188093], [2.219897962, -3.527& +&164924, 2.943229748], [2.219897962, -3.527164924, -2.8994543], [0.212324592, -5.534738294, 2.943229748], [-1.615212716, & +&-5.534738294, 2.943229748], [0.212324592, -5.534738294, -2.8994543], [-1.615212716, -5.534738294, -2.8994543], [0.972815& +&854, -0.939136355, 3.528618262], [-2.375703977, -0.939136355, 3.528618262], [0.972815854, -4.287656186, 3.528618262], [-& +&2.375703977, -4.287656186, 3.528618262], [0.972815854, -0.939136355, -3.484842814], [-2.375703977, -0.939136355, -3.4848& +&42814], [0.972815854, -4.287656186, -3.484842814], [-2.375703977, -4.287656186, -3.484842814], [0.972815854, -6.12012680& +&8, 1.696147639], [-2.375703977, -6.120126808, 1.696147639], [0.972815854, -6.120126808, -1.652372191], [-2.375703977, -6& +&.120126808, -1.652372191], [2.805286476, 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0.01248& +&0623, 0.012285827, 0.012087595, 0.01072519, 0.011524151, 0.005947913, 0.00966845, 0.008358281, 0.00828329, 0.002101699, & +&0.010149036, 0.004648178, 0.011094397, 0.0105447, 0.010950881, 0.012467608, 0.012207146, 0.00383159, 0.011482402, 0.0126& +&99612, 0.009802317, 0.012023534, 0.007267604, 0.00865102, 0.007506542, 0.012025988, 0.011001678, 0.00608152, 0.003990236& +&, 0.012519092, 0.012113333, 0.005441263, 0.008774518, 0.00228938, 0.006730362, 0.009947947, 0.011896281, 0.009580144, 0.& +&011636221, 0.012740776, 0.012494525, 0.003674669, 0.013217713, 0.013048662, 0.011918742, 0.010472719, 0.008352337, 0.011& +&15473, 0.010153333, 0.00466782, 0.011038516, 0.007783786, 0.01246862, 0.006602006, 0.012032488, 0.012970154, 0.012683942& +&, 0.007319117, 0.012822528, 0.01323601, -0.000365655, 0.009996619, 0.012001258, 0.008858577, 0.010694218, 0.00977444, 0.& +&013615049, 0.010552393, 0.002460331, 0.013740714, -0.000220848, 0.012762426, 0.0090384, 0.012007898, 0.008547198, 0.0116& +&35188, 0.010365317, 0.014238942, 0.014017609, 0.013574549, 0.01244495, 0.000859953, 0.01429313, -0.000147738, 0.01396940& +&6, 0.008139626, 0.011896584, 0.005963309, 0.010377797, 0.006446136, 0.013172685, 0.005113728, 0.012456585, 0.004284571, & +&0.012444683, 0.010684585, 0.014394454, 0.0138417, 0.012094336, 0.013566098, 0.012972603, 0.005086718, 0.013441232, 0.014& +&524392, 0.010650834, 0.009502231, 0.009600074, 0.007006929 /) diff --git a/DB/xtb/mcresol.fh b/DB/xtb/mcresol.fh new file mode 100644 index 0000000..7eecac7 --- /dev/null +++ b/DB/xtb/mcresol.fh @@ -0,0 +1,573 @@ +!>COSMO file for mcresol from xtb +real(wp), parameter :: area_mcresol_xtb = 298.785782816426, volume_mcresol_xtb = 0, energy_mcresol_xtb = -23.1334227771 +integer, parameter, dimension(16) :: aid_mcresol_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16 /) +real(wp), parameter, dimension(16,3) :: axyz_mcresol_xtb = reshape(btoa*(/ [5.05498457106012, -2.10151058584919, 0.00651& +&184862607], [-1.65700826503517, -0.55083856793142, -0.03421617456308], [0.60267864576018, -1.90948276724309, -0.02530852& +&527846], [-1.56447751570042, 2.09286525479296, -0.02718082512977], [2.9165941838225, -0.64744204193708, 0.00256043702087& +&], [-4.15032387671085, -1.91920961345392, 0.00224691876975], [0.75303218955665, 3.33775200331128, 0.00089616919326], [3.& +&01052608513684, 1.9873994844816, 0.01691968258821], [0.58752341315835, -3.96443335030594, -0.04272663079505], [-3.310951& +&47456271, 3.17358512053189, -0.04637978019206], [-4.02525889873617, -3.73904065540537, -0.97029310613963], [-4.743720778& +&5808, -2.29731857541048, 1.95242478730165], [-5.63481486731877, -0.79136527156359, -0.88992839808668], [0.81214774364329& +&, 5.39053097694551, 0.00231157694696], [4.82123492991865, 2.95949989941731, 0.03080459686467], [6.52783391458836, -1.020& +&99131038053, 0.0213574228733] /), shape(axyz_mcresol_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(16) :: aelement_mcresol_xtb = (/ 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'h', 'h'& +&, 'h', 'h', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(780) :: sid_mcresol_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& +&, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& +&, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& +&, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3& +&, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4& +&, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5& +&, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6& +&, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6& +&, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7& +&, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7& +&, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8& +&, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9& +&, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 10, 10, 10, 10, 10, 10, 10, 10, 10, 1& +&0, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 1& +&0, 10, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 1& +&1, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 1& +&2, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 13, 13, 13, 13, 13, 13, 13, 1& +&3, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 1& +&3, 13, 13, 13, 13, 13, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 1& +&4, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 1& +&5, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 16, 16, 16, 16, 16, 16, 1& +&6, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 1& +&6, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 /) +real(wp), parameter, dimension(780,3) :: sxyz_mcresol_xtb = reshape(btoa*(/ [8.516166215, -2.101510586, 0.006511849], [5& +&.054984571, -5.56269223, 0.006511849], [5.054984571, -2.101510586, 3.467693493], [5.054984571, -2.101510586, -3.45466979& +&5], [7.053298725, -0.103196432, 2.004826003], [7.053298725, -4.09982474, 2.004826003], [3.056670417, -4.09982474, 2.0048& +&26003], [7.053298725, -0.103196432, -1.991802305], [7.053298725, -4.09982474, -1.991802305], [3.056670417, -4.09982474, & +&-1.991802305], [5.69570341, -1.460791747, 3.346981443], [4.414265732, -1.460791747, 3.346981443], [5.69570341, -2.742229& +&425, 3.346981443], [4.414265732, -2.742229425, 3.346981443], [5.69570341, -1.460791747, -3.333957746], [4.414265732, -1.& +&460791747, -3.333957746], [5.69570341, -2.742229425, -3.333957746], [4.414265732, -2.742229425, -3.333957746], [5.695703& +&41, -5.44198018, 0.647230688], [4.414265732, -5.44198018, 0.647230688], [5.69570341, -5.44198018, -0.63420699], [4.41426& +&5732, -5.44198018, -0.63420699], [8.395454166, -1.460791747, 0.647230688], [8.395454166, -2.742229425, 0.647230688], [8.& +&395454166, -1.460791747, -0.63420699], [8.395454166, -2.742229425, -0.63420699], [7.44465723, -4.491183245, 0.753979263]& +&, [7.44465723, -4.491183245, -0.740955566], [7.44465723, -1.354043171, 2.396184508], [7.44465723, -2.848978, 2.396184508& +&], [7.44465723, -1.354043171, -2.383160811], [7.44465723, -2.848978, -2.383160811], [5.802451986, 0.288162074, 2.3961845& +&08], [5.802451986, -4.491183245, 2.396184508], [4.307517157, -4.491183245, 2.396184508], [5.802451986, 0.288162074, -2.3& +&83160811], [5.802451986, -4.491183245, -2.383160811], [4.307517157, -4.491183245, -2.383160811], [6.424537712, -0.731957& +&445, 2.875035295], [6.424537712, -3.471063727, 2.875035295], [3.68543143, -3.471063727, 2.875035295], [6.424537712, -0.7& +&31957445, -2.862011598], [6.424537712, -3.471063727, -2.862011598], [3.68543143, -3.471063727, -2.862011598], [6.4245377& +&12, 0.76701286, 1.37606499], [6.424537712, -4.970034032, 1.37606499], [3.68543143, -4.970034032, 1.37606499], [6.4245377& +&12, 0.76701286, -1.363041292], [6.424537712, -4.970034032, -1.363041292], [3.68543143, -4.970034032, -1.363041292], [7.9& +&23508017, -0.731957445, 1.37606499], [7.923508017, -3.471063727, 1.37606499], [7.923508017, -0.731957445, -1.363041292],& +& [7.923508017, -3.471063727, -1.363041292], [6.710706673, -5.140978088, 0.006511849], [3.399262469, -5.140978088, 0.0065& +&11849], [8.094452073, -3.757232687, 0.006511849], [6.710706673, -2.101510586, 3.045979351], [6.710706673, -2.101510586, & +&-3.032955653], [8.094452073, -2.101510586, 1.66223395], [8.094452073, -2.101510586, -1.649210253], [5.054984571, -0.4457& +&88484, 3.045979351], [5.054984571, -3.757232687, 3.045979351], [5.054984571, -0.445788484, -3.032955653], [5.054984571, & +&-3.757232687, -3.032955653], [5.054984571, -5.140978088, 1.66223395], [5.054984571, -5.140978088, -1.649210253], [-1.657& +&008265, -0.550838568, 4.197030875], [-1.657008265, -0.550838568, -4.265463224], [-4.099919888, 1.892073055, 2.408695448]& +&, [-4.099919888, 1.892073055, -2.477127798], [-0.873738279, 0.232431418, 4.049462051], [-2.440278251, 0.232431418, 4.049& +&462051], [-0.873738279, -1.334108554, 4.049462051], [-2.440278251, -1.334108554, 4.049462051], [-0.873738279, 0.23243141& +&8, -4.1178944], [-2.440278251, 0.232431418, -4.1178944], [-0.873738279, -1.334108554, -4.1178944], [-2.440278251, -1.334& +&108554, -4.1178944], [-4.578350289, 0.362930086, 2.887125849], [-4.578350289, 0.362930086, -2.955558198], [-0.743239611,& +& -3.472180592, 2.887125849], [-2.570776919, -3.472180592, 2.887125849], [-0.743239611, -3.472180592, -2.955558198], [-2.& +&570776919, -3.472180592, -2.955558198], [0.01725165, 1.123421347, 3.472514363], [-3.33126818, 1.123421347, 3.472514363],& +& [0.01725165, -2.225098483, 3.472514363], [0.01725165, 1.123421347, -3.540946712], [-3.33126818, 1.123421347, -3.5409467& +&12], [0.01725165, -2.225098483, -3.540946712], [-3.33126818, -2.225098483, -3.540946712], [-5.163738803, 1.123421347, 1.& +&640043741], [0.367089277, -0.550838568, 3.681491125], [-3.681105807, -0.550838568, 3.681491125], [0.367089277, -0.550838& +&568, -3.749923474], [-3.681105807, -0.550838568, -3.749923474], [-1.657008265, 1.473258974, 3.681491125], [-1.657008265,& +& -2.57493611, 3.681491125], [-1.657008265, 1.473258974, -3.749923474], [-1.657008265, -2.57493611, -3.749923474], [-1.65& +&7008265, -4.266545867, 1.989881367], [-1.657008265, -4.266545867, -2.058313716], [0.602678646, -6.140729817, -0.02530852& +&5], [0.602678646, -1.909482767, 4.205938524], [0.602678646, -1.909482767, -4.256555575], [3.045590269, -4.35239439, 2.41& +&7603098], [-1.840232977, -4.35239439, 2.417603098], [3.045590269, -4.35239439, -2.468220148], [-1.840232977, -4.35239439& +&, -2.468220148], [1.385948632, -1.126212781, 4.058369701], [-0.18059134, -1.126212781, 4.058369701], [1.385948632, -2.69& +&2752753, 4.058369701], [-0.18059134, -2.692752753, 4.058369701], [1.385948632, -1.126212781, -4.108986751], [-0.18059134& +&, -1.126212781, -4.108986751], [1.385948632, -2.692752753, -4.108986751], [-0.18059134, -2.692752753, -4.108986751], [1.& +&385948632, -5.993160993, 0.757961461], [-0.18059134, -5.993160993, 0.757961461], [1.385948632, -5.993160993, -0.80857851& +&1], [-0.18059134, -5.993160993, -0.808578511], [3.52402067, -4.830824791, 0.888460129], [-2.318663378, -4.830824791, 0.8& +&88460129], [3.52402067, -4.830824791, -0.939077179], [3.52402067, -2.823251421, 2.896033499], [3.52402067, -2.823251421,& +& -2.946650549], [1.5164473, -4.830824791, 2.896033499], [-0.311090008, -4.830824791, 2.896033499], [1.5164473, -4.830824& +&791, -2.946650549], [-0.311090008, -4.830824791, -2.946650549], [2.276938561, -0.235222852, 3.481422013], [-1.07158127, & +&-0.235222852, 3.481422013], [2.276938561, -3.583742683, 3.481422013], [-1.07158127, -3.583742683, 3.481422013], [2.27693& +&8561, -0.235222852, -3.532039063], [-1.07158127, -0.235222852, -3.532039063], [2.276938561, -3.583742683, -3.532039063],& +& [-1.07158127, -3.583742683, -3.532039063], [2.276938561, -5.416213305, 1.64895139], [-1.07158127, -5.416213305, 1.64895& +&139], [2.276938561, -5.416213305, -1.699568441], [-1.07158127, -5.416213305, -1.699568441], [2.626776187, -5.625190067, & +&-0.025308525], [-1.421418896, -5.625190067, -0.025308525], [2.626776187, -1.909482767, 3.690398774], [-1.421418896, -1.9& +&09482767, 3.690398774], [2.626776187, -1.909482767, -3.741015825], [-1.421418896, -1.909482767, -3.741015825], [0.602678& +&646, 0.114614774, 3.690398774], [0.602678646, -3.933580309, 3.690398774], [0.602678646, 0.114614774, -3.741015825], [0.6& +&02678646, -3.933580309, -3.741015825], [0.602678646, -5.625190067, 1.998789016], [0.602678646, -5.625190067, -2.04940606& +&7], [-5.795724565, 2.092865255, -0.027180825], [-1.564477516, 6.324112304, -0.027180825], [-1.564477516, 2.092865255, 4.& +&204066224], [-1.564477516, 2.092865255, -4.258427875], [-4.007389139, 4.535776878, 2.415730798], [-4.007389139, 4.535776& +&878, 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0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.& +&176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178& +&345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.070423& +&299, 0.180161591, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761& +&, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0& +&.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.17& +&6514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.17834& +&5189, 0.178345189, 0.070423299, 0.070423299, 0.180161591, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.15105976& +&1, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, & +&0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.1& +&76514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.1783& +&45189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.070423299, 0.070423299, 0.1801615& +&91, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761,& +& 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.& +&182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176& +&514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345& +&189, 0.178345189, 0.178345189, 0.070423299, 0.180161591, 0.180161591, 0.180161591, 0.180161591, 0.151059761, 0.151059761& +&, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0& +&.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.17& +&6514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.17834& +&5189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.070423299, 0.180161591, 0.180161591, 0.15105976& +&1, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, & +&0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.1& +&76514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.1783& +&45189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.070423299, 0.0704232& +&99, 0.070423299, 0.180161591, 0.180161591, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761,& +& 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.& +&182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176& +&514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345& +&189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189& +& /) +real(wp), parameter, dimension(780) :: su_mcresol_xtb = (/ -0.003282244, -0.007555498, -0.006949571, -0.007068894, -0.00& +&3760754, -0.005350001, -0.004444684, -0.003538868, -0.005422239, -0.003756123, -0.004383912, -0.003085719, -0.005980024,& +& -0.007945889, -0.004610777, -0.002998742, -0.006108059, -0.007921653, -0.007076901, -0.008261441, -0.007074233, -0.0082& +&4088, -0.001920037, -0.00105939, -0.002092481, -0.00103818, -0.005201758, -0.00523818, -0.000958099, -0.001869, -0.00084& +&3498, -0.001951047, -0.002652186, -0.006775604, -0.007730956, -0.002636804, -0.006809429, -0.007808391, -0.001917275, -0& +&.005489496, -0.00799979, -0.001931469, -0.005592647, -0.007999879, -0.003182785, -0.006834422, -0.008849777, -0.00322399& +&3, -0.006861266, -0.008843641, -0.00089871, -0.001880477, -0.001202403, -0.001920887, -0.006938259, -0.008742221, -0.001& +&781221, -0.00202503, -0.00219634, -0.001485857, -0.001393397, -0.001957747, -0.007103701, -0.001928164, -0.007120224, -0& +&.007293818, -0.007315249, -0.000652307, -0.000892142, 9.434e-06, 1.7141e-05, -0.000792526, -0.000500235, -0.000420284, -& +&0.000101924, -0.000735531, -0.000751499, -0.000534751, -0.000495425, 0.000153343, 0.000150655, 2.1377e-05, 9.0418e-05, 3& 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-0.021371995, 0.003802053, 0.003687212, 0.065063324, 0.006730785, -0.009239362, -0.0099& +&12132, 0.012811298, 0.012396723, -0.003290824, -0.011395012, -0.007101895, -0.014931235, -0.003876956, -0.012030707, -0.& +&007846877, -0.015717838, 0.006320733, 0.006249, 0.044582091, 0.092038529, 0.044312076, 0.091481825, 0.020253929, 0.02004& +&7584, 0.017149907, 0.021829728, 0.0165595, 0.020853073, 0.001931528, -0.006133125, 0.001582349, -0.006447448, 0.00436282& +&3, -0.013921765, -0.004348969, -0.021857293, 0.003860366, -0.01450248, -0.005364876, -0.022853424, 0.008865677, 0.008634& +&14, 0.027094617, 0.087219648, 0.026668408, 0.085483754, 0.012642087, 0.032019201, 0.005324878, -0.019179119, 0.004631322& +&, -0.020053723, 0.039747286, 0.039074088, -0.005123964, -0.01779623, -0.005590323, -0.018642718, 0.001329471, 0.00116863& +&3, -0.01259865, -0.032678806, -0.008011779, -0.032108706, -0.006644114, -0.016466713, -0.009945748, -0.016320516, -0.009& +&739183, -0.035481566, -0.004825344, -0.035241215, -0.004080274, -0.011346994, -0.009204012, -0.020172186, -0.012146882, & +&-0.019644012, -0.011398059, -0.029050297, -0.012753925, -0.028355037, -0.011612565, -0.022965836, -0.008063244, -0.02265& +&0257, -0.007434017, -0.051021639, -0.006452019, -0.050328283, -0.004215184, -0.024576574, -0.006116009, -0.052209593, -0& +&.003413231, -0.018183975, -0.017487678, -0.013871532, -0.013454052, 0.008791068, 0.003469535, 0.005718802, 0.00599534, -& +&0.001164062, -0.000678469, 0.001555304, 0.004635519, 0.001586057, 0.004676763, 0.008336389, 0.0082229, 0.008602273, 0.00& +&8844833, 0.00719161, 0.007294376, 0.005352005, 0.003831544, 0.005975765, 0.005302034, 0.002938889, 0.003149466, 0.002974& +&418, 0.003376856, 0.005439432, 0.005560431, 0.007361591, 0.005837125, 0.007689443, 0.007734581, 0.00639953, 0.008151301,& +& 0.007931519, 0.001794312, 0.002618555, 0.006931611, 0.007801954, -0.001330961, -0.001033262, 0.002327294, 0.002432191, & +&0.01082267, 0.006010768, 0.002917804, 0.004741458, 0.012712753, 0.002194868, 0.00628371, 0.005696696, 0.008793738, 0.009& +&43311, 0.011708377, 0.009648389, 0.011806124, 0.003963137, 0.013448889, 0.004426981, 0.013470216, 0.00020386, 0.01221920& +&3, 0.007344593, 0.011146451, 0.008414019, 0.011185173, 0.005225914, 0.011160148, 0.007004243, 0.012473729, 0.007696811, & +&0.012523927, 0.000362469, 0.013330075, 0.007122833, 0.012991514, 0.000616752, 0.013586044, 0.000637216, 0.0100248, 0.008& +&959995, 0.010172958, 0.010559287, 0.016690958, 0.012399005, 0.014163936, 0.006328785, 0.016346651, 0.010033817, 0.013287& +&94, 0.011168934, 0.014125597, 0.010813773, 0.013922387, 0.016726456, 0.017029161, 0.013906292, 0.016347551, 0.001312913,& +& 0.015983384, 0.003776527, 0.016657925, 0.005784155, 0.010966909, 0.011264565, 0.014630457, 0.005948841, 0.013948834, 0.& +&009150132, 0.015552242, 0.010985549, 0.008720276, 0.015374538, 0.015960019, 0.017023029, 0.015135622, 0.016395189, 0.007& +&009716, 0.015481621, 0.016963764, 0.010448316, 0.013149503, 0.006081853, 0.012964822, 0.016758459, 0.010910469, 0.008900& +&525, 0.01443718, 0.014749421, 0.014258555, 0.006365551, 0.011103043, 0.010992013, 0.012413538, 0.008221278, 0.012559505,& +& 0.016714354, 0.016510631, 0.016686106, 0.016465749, 0.015537063, 0.015630129, 0.014633597, 0.015372306, 0.01516172, 0.0& +&14979246, 0.010679031, 0.006489629, 0.011983327, 0.00260494, 0.013187073, 0.012957121, 0.013494696, 0.013865474, 0.01609& +&6893, 0.015738121, 0.016116357, 0.01567477, 0.014570134, 0.016446682, 0.015774416, 0.013593634, 0.016334842, 0.016126624& +&, 0.009279489, 0.009067043, 0.010170869, 0.008400616, 0.006668588, 0.004156485, 0.006574803, 0.00410715, 0.008538736, 0.& +&007880359, 0.00851788, 0.007862777, 0.008255525, 0.005383699, 0.008220468, 0.005370142, 0.003036699, 0.002890442, 0.0063& +&88098, 0.005519759, 0.006297041, 0.005443918, 0.003867314, 0.002020509, 0.003729949, 0.001920504, 0.008118792, 0.0066103& +&98, 0.008066817, 0.006575275, 0.006370725, 0.002273992, 0.006286709, 0.002257438, 0.008768493, 0.006982334, 0.007600248,& +& 0.003445636, 0.003642025, 0.003520574, 0.007496437, 0.007444165, 0.044424048, 0.014562143, 0.02422137, 0.024083871, 0.0& +&16807401, 0.016441385, 0.017268488, 0.017222691, 0.037896153, 0.051311573, 0.03786071, 0.051285775, 0.025714425, 0.02566& +&8667, 0.029779113, 0.039516185, 0.029606692, 0.0393354, 0.017272968, 0.017075554, 0.021288574, 0.021046937, 0.020420596,& +& 0.020326615, 0.030867423, 0.05760672, 0.030783381, 0.057561288, 0.021662969, 0.030963836, 0.070597868, 0.026609073, 0.0& +&2632573, 0.039913564, 0.039814133, 0.01231389, 0.01198102, 0.013946187, 0.013805992, 0.096065372, 0.097521299, 0.0371465& +&11, 0.035063845, 0.100109752, 0.045228246, 0.099584969, 0.044188008, 0.063640003, 0.039592289, 0.062194754, 0.037669485,& +& 0.101834463, 0.101641229, 0.100942399, 0.088046736, 0.100785133, 0.08785908, 0.107801988, 0.04671031, 0.107626049, 0.04& +&6332385, 0.091380743, 0.073200796, 0.090691901, 0.072326327, 0.090258735, 0.089502863, 0.085508253, 0.042610014, 0.08458& +&3555, 0.041045022, 0.103002943, 0.102635341, 0.102931192, 0.072412212, 0.102597955, 0.071912403, 0.107559618, 0.10708184& +&9, 0.071103557, 0.071640572, 0.070483529, 0.091269937, 0.090801464, 0.068782239, 0.067519523, 0.090286298, 0.089713559 /& +&) diff --git a/DB/xtb/mesitylene.fh b/DB/xtb/mesitylene.fh new file mode 100644 index 0000000..ac5b7dc --- /dev/null +++ b/DB/xtb/mesitylene.fh @@ -0,0 +1,709 @@ +!>COSMO file for mesitylene from xtb +real(wp), parameter :: area_mesitylene_xtb = 359.9391087702792, volume_mesitylene_xtb = 0, energy_mesitylene_xtb = -25.3967719506 +integer, parameter, dimension(21) :: aid_mesitylene_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, & +&18, 19, 20, 21 /) +real(wp), parameter, dimension(21,3) :: axyz_mesitylene_xtb = reshape(btoa*(/ [1.32842664669286, -2.30090244620039, -0.0& +&4547172702375], [1.32842664669286, 2.30090244620039, -0.04547172702375], [-2.65685329338571, 0.0, -0.04547172702375], [2& +&.62295224742673, 0.0, -0.05022517813851], [-1.31147612371337, -2.27154327918502, -0.05022517813851], [-1.31147612371337,& +& 2.27154327918502, -0.05022517813851], [2.75095567689396, -4.76479500175037, -0.00102834683233], [2.75095567689396, 4.76& +&479500175037, -0.00102834683233], [-5.50191135378792, 0.0, -0.00102834683233], [4.68075655421235, 0.0, -0.07468167376479& +&], [-2.34037827710617, -4.05365408487841, -0.07468167376479], [-2.34037827710617, 4.05365408487841, -0.07468167376479], & +&[1.67988747934086, -6.26830068020264, -0.93180856723993], [4.58856388794433, -4.5889755727099, -0.93180856723993], [3.10& +&10088576182, -5.37110489611586, 1.95074168884159], [3.1010088576182, 5.37110489611586, 1.95074168884159], [4.58856388794& +&433, 4.5889755727099, -0.93180856723993], [1.67988747934086, 6.26830068020264, -0.93180856723993], [-6.26845136728519, -& +&1.67932510749272, -0.93180856723993], [-6.2020177152364, 0.0, 1.95074168884159], [-6.26845136728519, 1.67932510749272, -& +&0.93180856723993] /), shape(axyz_mesitylene_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(21) :: aelement_mesitylene_xtb = (/ 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', & +&'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(972) :: sid_mesitylene_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& +&, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& +&, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3& +&, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4& +&, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5& +&, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6& +&, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7& +&, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7& +&, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8& +&, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8& +&, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9& +&, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9& +&, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 10, 10, 10, 10, 10, 10, 10, & +&10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, & +&10, 10, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, & +&11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, & +&12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, & +&13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, & +&14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, & +&14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, & +&15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 16, 16, 16, 16, 16, 16, 16, 16, 16, & +&16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, & +&16, 16, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, & +&17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, & +&18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 19, 19, 19, 19, 19, 19, 19, 19, & +&19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, & +&19, 19, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, & +&20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, & +&21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21 /) +real(wp), parameter, dimension(972,3) :: sxyz_mesitylene_xtb = reshape(btoa*(/ [1.328426647, -2.300902446, 4.185775322],& +& 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0.006810822, 0.00651809, 0.008121044, 0.008927539, 0.005289091, -0.002019228, 0.000996702, 0.01009408, 0.002211621,& +& 0.00634008, 0.007955269, 0.007663268, 0.004564378, 0.004332292, -0.000770659, 0.009758537, 0.009784472, 0.009994991, 0.& +&01001617, 0.003078686, 0.003734899, 0.0078535, 0.008179746, 0.008294794, 0.004347804, -0.002051171, 0.007604453, 0.00867& +&6737, 0.008579553, 0.006665156, 0.006282678, -0.005423249, 0.008704966, 0.008714506, 0.009349712, 0.009322942, 0.0048469& +&44, 0.006044059, 0.00922465, 0.009369901, 0.006449164, 0.001829745, 0.001425377, 0.007146813, 0.00914336, 0.009688268, 0& +&.009127223, 0.006628984, 0.002205926, 0.008396835, -0.002168692, 0.009170362, -0.001846852, 0.003263108, 0.001055537, 0.& +&005105056, 0.004637443, 0.007525242, 0.005209668, 0.007928169, 0.00947723, 0.008494842, 0.009755308, 0.009621715, 0.0099& +&04003, 0.007408119, 0.0087578, 0.005763166, 0.003672659, 0.007361606, -0.000488651, 0.007560965, 0.000578618, 0.00814964& +&5, 0.002413133, 0.008854926, 0.009395795, 0.009854343, 0.001372655, 0.00920848, 0.010084982, 0.006732864, 0.009005698, 0& +&.004764472, 0.005081203, 0.006469191, 0.010574081, 0.00762137, -0.002827087, 0.010384332, -0.002827087, 0.010384332, 0.0& +&05706772, 0.008978885, 0.005706772, 0.008978885, 0.005518001, 0.005518001, 0.011198637, 0.011198637, 0.009961345, 0.0099& +&61345, -0.003584467, 0.01137935, -0.003584467, 0.01137935, 0.003700606, 0.008138077, 0.003700606, 0.008138077, 0.0023818& +&56, 0.010003931, 0.002381856, 0.010003931, -0.001515662, 0.008472819, -0.001515662, 0.008472819, 0.011258932, 0.01125893& +&2, 0.010159352, 0.010159352, 0.001654536, 0.010696431, 0.011734677, 0.00706248, 0.00706248, 0.004967488, 0.004967488, 0.& +&009127223, 0.006628984, 0.002205926, 0.008396835, -0.002168692, 0.009170362, 0.001055537, 0.005105056, -0.001846852, 0.0& +&03263108, 0.004637443, 0.007525242, 0.005209668, 0.007928169, 0.00947723, 0.009755308, 0.008494842, 0.009621715, 0.00990& +&4003, 0.0087578, 0.007408119, 0.005763166, 0.003672659, 0.007361606, -0.000488651, 0.007560965, 0.000578618, 0.008149645& +&, 0.002413133, 0.008854926, 0.009395795, 0.009854343, 0.001372655, 0.00920848, 0.010084982, 0.006732864, 0.009005698, 0.& +&004764472, 0.005081203, 0.006469191 /) diff --git a/DB/xtb/methoxyethanol.fh b/DB/xtb/methoxyethanol.fh new file mode 100644 index 0000000..3a277c3 --- /dev/null +++ b/DB/xtb/methoxyethanol.fh @@ -0,0 +1,489 @@ +!>COSMO file for methoxyethanol from xtb +real(wp), parameter :: area_methoxyethanol_xtb = 221.7093880679342, volume_methoxyethanol_xtb = 0, energy_methoxyethanol& +&_xtb = -18.6205072647 +integer, parameter, dimension(13) :: aid_methoxyethanol_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13 /) +real(wp), parameter, dimension(13,3) :: axyz_methoxyethanol_xtb = reshape(btoa*(/ [-1.72753942199031, 1.15985991036689, & +&-0.09754159484322], [5.01651191896321, -0.29439857487222, -0.12013670211371], [0.42225384937526, -0.45723061814844, -0.1& +&2852582242862], [2.76540076140469, 1.20552897275574, -0.10289654930163], [-4.03633081014151, -0.23045382562482, -0.11812& +&990261082], [0.41553192329534, -1.7079946587081, 1.54191055057762], [0.41496598180372, -1.65724966999756, -1.83224119091& +&683], [2.71698966609372, 2.46918467624383, 1.54585820694022], [2.8224185962523, 2.37206680037329, -1.81114944085852], [-& +&4.1923980161248, -1.39719076251354, -1.83144259304669], [-5.57805071718874, 1.14279493588778, -0.08591622469798], [-4.18& +&108735943562, -1.46313039201106, 1.54951742765163], [5.14133362769277, -1.14178679375172, 1.49069383564855] /), shape(ax& +&yz_methoxyethanol_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(13) :: aelement_methoxyethanol_xtb = (/ 'o', 'o', 'c', 'c', 'c', 'h', 'h', 'h', '& +&h', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(665) :: sid_methoxyethanol_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & +&1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & +&2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & +&2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, & +&3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, & +&4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, & +&4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, & +&5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, & +&5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, & +&6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, & +&7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, & +&8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9, & +&9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 10, 10, 10, 10, 10, 10, 10,& +& 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10,& +& 10, 10, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11,& +& 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12,& +& 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 13, 13, 13,& +& 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13,& +& 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13 /) +real(wp), parameter, dimension(665,3) :: sxyz_methoxyethanol_xtb = reshape(btoa*(/ [-1.727539422, 4.621041554, -0.097541& +&595], [-1.727539422, 1.15985991, 3.363640049], [-1.727539422, 1.15985991, -3.558723239], [0.270774732, 3.158174064, 1.90& +&0772559], [-3.725853576, 3.158174064, 1.900772559], [0.270774732, 3.158174064, -2.095855749], [-3.725853576, 3.158174064& +&, -2.095855749], [-1.086820583, 1.800578749, 3.242928], [-2.368258261, 1.800578749, 3.242928], [-1.086820583, 0.51914107& +&1, 3.242928], [-2.368258261, 0.519141071, 3.242928], [-1.086820583, 1.800578749, -3.438011189], [-2.368258261, 1.8005787& +&49, -3.438011189], [-1.086820583, 0.519141071, -3.438011189], [-2.368258261, 0.519141071, -3.438011189], [-1.086820583, & +&4.500329505, 0.543177244], [-2.368258261, 4.500329505, 0.543177244], [-1.086820583, 4.500329505, -0.738260434], [-2.3682& +&58261, 4.500329505, -0.738260434], [-4.117212081, 3.54953257, 0.64992582], [-4.117212081, 3.54953257, -0.845009009], [-0& +&.980072008, 3.54953257, 2.292131065], [-2.475006836, 3.54953257, 2.292131065], [-0.980072008, 3.54953257, -2.487214254],& +& [-2.475006836, 3.54953257, -2.487214254], [-0.357986281, 2.529413051, 2.770981851], [-3.097092563, 2.529413051, 2.77098& +&1851], [-0.357986281, 2.529413051, -2.966065041], [-3.097092563, 2.529413051, -2.966065041], [-0.357986281, 4.028383357,& +& 1.272011546], [-3.097092563, 4.028383357, 1.272011546], [-0.357986281, 4.028383357, -1.467094736], [-3.097092563, 4.028& +&383357, -1.467094736], [-0.07181732, 4.199327412, -0.097541595], [-3.383261524, 4.199327412, -0.097541595], [-0.07181732& +&, 1.15985991, 2.941925907], [-3.383261524, 1.15985991, 2.941925907], [-3.383261524, 1.15985991, -3.137009097], [-1.72753& +&9422, 2.815582012, 2.941925907], [-1.727539422, 2.815582012, -3.137009097], [-1.727539422, 4.199327412, 1.558180507], [-& +&1.727539422, 4.199327412, -1.753263696], [8.477693563, -0.294398575, -0.120136702], [5.016511919, -3.755580219, -0.12013& +&6702], [5.016511919, -0.294398575, 3.341044942], [5.016511919, -0.294398575, -3.581318346], [7.014826073, 1.703915579, 1& +&.878177452], [7.014826073, -2.292712729, 1.878177452], [3.018197765, -2.292712729, 1.878177452], [7.014826073, 1.7039155& +&79, -2.118450856], [7.014826073, -2.292712729, -2.118450856], [3.018197765, -2.292712729, -2.118450856], [5.657230758, 0& +&.346320264, 3.220332892], [4.37579308, 0.346320264, 3.220332892], [4.37579308, -0.935117414, 3.220332892], [5.657230758,& +& 0.346320264, -3.460606297], [4.37579308, 0.346320264, -3.460606297], [5.657230758, -0.935117414, -3.460606297], [4.3757& +&9308, -0.935117414, -3.460606297], [5.657230758, 3.04607102, 0.520582137], [5.657230758, -3.634868169, 0.520582137], [4.& +&37579308, -3.634868169, 0.520582137], [5.657230758, 3.04607102, -0.760855541], [5.657230758, -3.634868169, -0.760855541]& +&, [4.37579308, -3.634868169, -0.760855541], [8.356981514, 0.346320264, 0.520582137], [8.356981514, -0.935117414, 0.52058& +&2137], [8.356981514, 0.346320264, -0.760855541], [8.356981514, -0.935117414, -0.760855541], [7.406184578, 2.095274085, 0& +&.627330712], [7.406184578, -2.684071234, 0.627330712], [7.406184578, 2.095274085, -0.867604117], [7.406184578, -2.684071& +&234, -0.867604117], [7.406184578, 0.45306884, 2.269535957], [7.406184578, -1.041865989, 2.269535957], [7.406184578, 0.45& +&306884, -2.509809361], [7.406184578, -1.041865989, -2.509809361], [5.763979333, 2.095274085, 2.269535957], [5.763979333,& +& -2.684071234, 2.269535957], [4.269044505, -2.684071234, 2.269535957], [5.763979333, 2.095274085, -2.509809361], [5.7639& +&79333, -2.684071234, -2.509809361], [4.269044505, -2.684071234, -2.509809361], [6.38606506, 1.075154566, 2.748386744], [& +&6.38606506, -1.663951716, 2.748386744], [3.646958778, -1.663951716, 2.748386744], [6.38606506, 1.075154566, -2.988660148& +&], [6.38606506, -1.663951716, -2.988660148], [3.646958778, -1.663951716, -2.988660148], [6.38606506, 2.574124871, 1.2494& +&16439], [6.38606506, -3.162922021, 1.249416439], [3.646958778, -3.162922021, 1.249416439], [6.38606506, 2.574124871, -1.& +&489689843], [6.38606506, -3.162922021, -1.489689843], [3.646958778, -3.162922021, -1.489689843], [7.885035365, 1.0751545& +&66, 1.249416439], [7.885035365, -1.663951716, 1.249416439], [7.885035365, 1.075154566, -1.489689843], [7.885035365, -1.6& +&63951716, -1.489689843], [6.672234021, 2.745068927, -0.120136702], [6.672234021, -3.333866077, -0.120136702], [3.3607898& +&17, -3.333866077, -0.120136702], [8.055979421, 1.361323527, -0.120136702], [8.055979421, -1.950120677, -0.120136702], [6& +&.672234021, -0.294398575, 2.9193308], [3.360789817, -0.294398575, 2.9193308], [6.672234021, -0.294398575, -3.159604204],& +& [3.360789817, -0.294398575, -3.159604204], [8.055979421, -0.294398575, 1.5355854], [8.055979421, -0.294398575, -1.77585& +&8804], [5.016511919, 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2.1044e-05, 0.001331373, 0.001551895, 0.000135212, 2.2336e-05, 0.000431937, 0.001& +&815345, 0.001772514, 0.001482936, 0.002082885, 0.001963829, 0.002029558, 0.002248253, 0.002049635, 0.00190687, 0.0016058& +&33, 0.00203598, 0.002051004, 0.000582289, 0.000584245, 2.94e-06, 0.001393364, 0.001551874, 2.021e-06, 2.218e-05, 0.00152& +&0475, 0.001936035, 0.000172341, 0.000466266, 0.002137308, 0.002307871, 0.001993492, 0.002328998, 0.000299694, 0.00054490& +&4, 0.002154007, 0.00205949, 0.001114834, 0.001255691, 0.001063289, 0.001376073, 2.1304e-05, 7.953e-05, 0.002021534, 0.00& +&1730059, 9.4481e-05, 0.000208604, 0.002235809, 0.0003939, 0.002291622, 0.001523989, 0.002655865, 0.002462212, 0.0026078,& +& 0.002778541, 0.002592285, 0.002329184, 0.002253438, 0.000439549, 0.000383653, 0.00235279, 0.002418495, 3.031e-05, 1.183& +&e-06, 0.001805, 0.001458182, 0.001967158, 0.002302834, 0.000410149, 0.000503338, 0.002654543, 0.002863848, 0.002523649, & +&0.002827031, 0.00044842, 0.000839011, 0.002688623, 0.00262939, 0.001433633, 0.001304223, 0.001204528, 0.00111963, 4.7822& +&e-05, 5.619e-06, 0.002439746, 0.002159014, 0.000281342, 0.002789274, 0.000675674, 0.002786557, 0.00126157, 0.00202635, 0& +&.002023801, 0.00203478, 0.001895148, 0.001824597, 0.002072803, 0.002058668, 0.000270511, 0.000398575, 0.001850392, 0.002& +&08556, 0.000141644, 1.9436e-05, 0.000949423, 0.00156217, 0.000101706, 0.000864012, 0.001472556, 0.002215807, 0.001996944& +&, 0.002206128, 0.00031183, 0.000865066, 0.002101672, 0.002385991, 0.002004777, 0.002066852, 0.000647371, 0.001573617, 0.& +&000653546, 0.001195868, 0.000164099, 0.001774392, 0.001919744, 0.000736318, 0.000690194, 0.002065439, 0.002247816, 0.002& +&967807, 0.00226832, 0.00311866, 0.003095896, 3.6961e-05, 7.034e-06, 0.000896972, 0.003139571, 0.000849024, 0.003097922, & +&0.003266595, 0.002261546, 0.003265488, 0.002218562, 0.003223099, 0.00324053, 0.002734302, 0.000439281, 0.002588586, 0.00& +&0318132, 8.8257e-05, 0.00244932, 4.7656e-05, 0.002288727, 0.001988856, 0.001753437, 1.1289e-05, 0.003139995, 5.442e-06, & +&0.003128779, 0.003396195, 0.000341257, 0.003398977, 0.000277139, 0.003239668, 0.003384445, 0.00021685, 0.000360787, 0.00& +&0230226, 0.00282662, 0.002718074, 0.000172172, 8.9093e-05, 0.001981589, 0.001858195, 0.001491732, 0.002085795, 0.0021199& +&71, 0.002124024, 0.001891482, 0.001819166, 0.002138845, 0.002072348, 0.001994357, 0.002217107, 0.000436566, 0.000578299,& +& 0.000137952, 0.001111709, 0.001633003, 4.9327e-05, 8.0839e-05, 0.000747478, 0.001451485, 0.00223957, 0.002037944, 0.002& +&301043, 0.00026227, 0.000725768, 0.002167531, 0.002442035, 0.002054949, 0.002121908, 0.0, 0.00074239, 0.001630324, 0.000& +&844535, 0.001394262, 0.000201101, 0.001767203, 0.001907603, 0.000666772, 0.000515234, 0.002111264, 0.002295889, 0.004537& +&162, 0.016863968, 0.01317719, 0.017004725, 0.013160241, 0.014432494, 0.013752161, 0.013284461, 0.013938763, 0.014100901,& +& 0.015333559, 0.015680832, 0.016281133, 0.015986789, 0.009286683, 0.016788087, 0.001037482, 2.2655e-05, 0.015733853, 0.0& +&16324015, 0.01138278, 0.003744836, 0.015709331, 0.006370901, 0.013525553, 0.015562898, 0.018228481, 0.005609369, 0.01372& +&0251, 0.013880275, 0.016624353, 0.014388416, 0.013709772, 0.014654182, 0.001046004, 0.013619525, 0.014110369, 0.00418013& +&1, 0.001744711, 0.013949365, 0.015439252, 0.015993095, 0.016478776, 0.016924312, 0.016312797, 0.013434088, 0.01424145, 0& +&.016153893, 0.01633407, 0.015141382, 0.013667594, 0.000987888 /) +real(wp), parameter, dimension(665) :: spot_methoxyethanol_xtb = (/ -0.067170657, -0.03882678, -0.049764672, -0.03794504& +&2, -0.049508933, -0.047133702, -0.052712689, -0.042594633, -0.045443969, -0.027959881, -0.03069107, -0.054620406, -0.053& +&5894, -0.042300703, -0.039823164, -0.06396752, -0.06599508, -0.065612936, -0.067218571, -0.047311568, -0.048420706, -0.0& +&55816055, -0.0591177, -0.062873518, -0.063962355, -0.042569212, -0.04939115, -0.054404911, -0.054852505, -0.054999255, -& +&0.060669585, -0.059534844, -0.06300864, -0.05542603, -0.060896775, -0.024913087, -0.032234134, -0.037985938, -0.05358442& +&8, -0.061562899, -0.063282287, -0.06703759, -0.050277662, -0.002139211, 0.105047943, -0.073793244, -0.022255438, 0.06480& +&8839, 0.073478219, -0.07597274, -0.064099695, -0.035296542, 0.064443674, 0.06830603, 0.129448031, -0.076988068, -0.06493& +&7569, -0.076831406, -0.068119383, -0.038665969, 0.019760226, 0.023418978, -0.050647886, -0.024709588, -0.018810463, -0.0& +&43370011, -0.030056915, -0.063963071, -0.056078658, -0.05019332, 0.002008533, -0.067986263, -0.041605831, 0.006387393, 0& +&.046227296, -0.079476968, -0.075320864, -0.007752545, 0.128777468, 0.121695242, -0.066891344, -0.062719902, -0.054037454& +&, 0.016603201, 0.125719956, 0.116284995, -0.078216929, -0.074411555, -0.05618646, -0.036218091, 0.048724242, 0.053978976& +&, -0.066068431, -0.046939785, -0.031219967, -0.033719455, 0.006851801, -0.073652585, -0.061331412, -0.056710418, -0.0129& +&49269, 0.003406752, -0.059716516, -0.033608872, 0.066163625, 0.073505254, -0.080320558, -0.053015635, -0.008523419, -0.0& +&72373252, 0.027010362, -0.06460199, -0.068624882, 0.077742077, -0.045166175, 0.023499485, 0.017630162, -0.011452471, 0.0& +&61490775, 0.027127758, -0.019424527, 0.017097382, 0.019514636, -0.002149151, 0.034108809, 0.018522618, -0.016287248, -0.& +&021893222, -0.007485763, -0.004157206, 0.027135245, 0.027116916, -0.081451733, 0.017559884, 0.021700602, 0.031990347, 0.& +&028944872, -0.014928931, 0.025172787, 0.096280787, -0.050246935, -0.045686111, 0.043180942, 0.033590945, -0.055483159, 0& +&.006641073, 0.015260316, 0.027937801, -0.036048701, 0.051531044, 0.021874953, -0.012958644, -0.046875858, -0.010698101, & +&0.005866796, 0.036801058, 0.029020218, 0.004745309, 0.020203873, 0.0163222, 0.024674964, 0.046635117, -0.005031499, -0.0& +&24048496, -0.017966692, -0.005955025, 0.036341554, -0.026505095, 0.006502142, -0.031170183, 0.034333268, -0.039684554, 0& +&.016399258, -0.004553917, 0.009667756, 0.02850474, -0.019738716, -0.000310093, -0.025507879, -0.025082699, -0.034988325,& +& 0.025594257, 0.017278477, 0.045035944, 0.028441936, -0.019570622, -0.012953942, -0.034675389, -0.018393542, -0.00150113& +&4, -0.006334201, 0.031669785, -0.005219156, -0.009307358, -0.031702843, -0.063410467, -0.087967085, -0.01643751, -0.0535& +&94367, -0.025515279, -0.056653592, 0.005415087, -0.036830663, -0.054630419, -0.050444954, -0.098783967, 0.012046969, 0.0& +&05795924, 0.114576368, -0.005585912, -0.007090796, -0.055259157, 0.015803103, 0.000593892, 0.10088281, 0.030122571, -0.0& +&21120651, -0.017002542, -0.065869017, -0.008877815, 0.000120453, -0.012642068, -0.01044743, -0.018811977, -0.023701903, & +&-0.053479634, -0.009781129, -0.025305371, -0.043212103, 0.0355789, 0.003320735, -0.048544646, -0.022034958, -0.018054694& +&, -0.106607047, 0.017820444, 0.055427865, -0.005274306, -0.028967897, 0.004612983, 0.063935303, -0.004336127, -0.0222883& +&61, 0.02878539, -0.04663637, 0.02777442, 0.00768549, 0.001202333, 0.012028681, 0.02735555, 0.030746623, 0.00935949, 0.01& +&5624354, 0.027867153, -0.008872018, 0.005688658, 0.011427801, 0.019836621, -0.016263268, 0.000637298, 0.003103669, 0.014& +&452165, -0.070842077, -0.023947277, 0.027846689, 0.029815336, -0.071713802, -0.024858059, 0.025563783, 0.028250266, 0.02& +&9151822, 0.028334307, 0.028357693, 0.027632907, 0.02038815, 0.029514581, 0.019164903, 0.028449647, 0.019976354, 0.026240& +&464, 0.017164595, 0.023447844, -0.046918633, -0.011146868, 0.029512519, 0.033457521, -0.051221893, -0.014520406, 0.02162& +&3561, 0.028517366, -0.038706129, 0.006552594, 0.017679563, 0.028614441, -0.046178765, 0.002806343, 0.006915342, 0.024415& +&951, -0.002209461, 0.028289784, 0.031604254, -0.097925455, -0.004181239, 0.022007967, 0.028973616, 0.025160787, 0.028553& +&288, 0.023326729, 0.026955901, 0.003872515, 0.025184226, 0.029264439, 0.029292649, 0.02827123, -0.009686423, 0.019001573& +&, -0.020745471, 0.015196895, 0.026493457, 0.02464345, -0.015137191, 0.027806865, -0.020225599, 0.021026504, -0.037724511& +&, 0.031670446, -0.040145927, 0.026984338, 0.036605365, 0.031348035, 0.047856756, 0.031052682, 0.03325842, 0.024155675, 0& +&.03724373, 0.030386326, 0.038496167, 0.035727486, 0.037104153, 0.035492755, 0.047929911, 0.031983923, 0.040670771, 0.031& +&875314, 0.051968987, 0.010294931, 0.053372881, 0.024541963, 0.040015152, 0.034603444, 0.036989009, 0.011884084, 0.043309& +&311, 0.030277364, 0.042229367, 0.034084669, 0.058164396, 0.027517751, 0.04068158, 0.034023502, 0.051705197, 0.044122595,& +& 0.02247875, 0.064719183, 0.021904325, 0.035921017, 0.037292112, 0.020393382, -4.347e-05, 0.000867629, 0.014210803, -0.0& +&03968221, -0.002627547, 0.000979528, 0.003917234, 0.021656336, 0.024488975, 0.01564384, 0.019142363, 0.009889113, 0.0241& +&44631, 0.00239323, 0.019546535, -0.013449526, -0.006183603, -0.007698616, 0.007742984, 0.007746991, 0.012100424, -0.0086& +&21896, -0.009564408, 0.001065287, 0.008856775, 0.008947665, 0.017307223, -0.009432599, 0.0142669, 0.013182975, 0.0226060& +&05, -0.007345879, -0.005362139, 0.00162619, -0.019999962, 0.001800719, -0.008637771, 0.006734701, 0.013702738, 0.0062608& +&14, 0.021713784, 0.012914255, 0.001605398, 0.020209832, 0.016410864, 0.027040444, 0.022219067, 0.00831595, 0.005171936, & +&0.006797512, 0.003620426, -0.000853594, 0.007473302, -0.006986938, 0.002232048, -0.012655204, 0.016920704, 0.001161663, & +&0.025511766, 0.005722054, 0.013130924, 0.009390724, 0.017235192, 0.009574592, 0.033841164, 0.021148465, 0.010462236, 0.0& +&03422732, 0.008791418, -0.010946428, 0.007125826, -0.001828025, -0.000482496, -0.023068842, 0.023654703, 0.012289951, 0.& +&012277831, -0.011749655, 0.014778441, 0.032083412, 0.009304422, -0.000255113, -0.010459272, -0.010490981, -0.009707747, & +&-0.010170288, -0.007901428, -0.015784333, -0.01100926, 0.001048098, -8.683e-05, -0.001555214, -0.002341461, -0.038528928& +&, -0.009585622, -0.010780697, -0.013410963, -0.020140266, -0.01357965, -0.035675314, -0.014987746, -0.005125684, -0.0048& +&08287, -0.010169315, -0.007543184, -0.028089681, -0.011938634, -0.004747258, -0.005654726, -0.021078621, -0.019787207, -& +&0.003668483, -0.006415065, -0.022382641, -0.026861075, -0.018810859, -0.01023399, -0.038383057, -0.006023638, -0.0177139& +&03, -0.002858186, 0.031825198, 0.015151961, 0.019298757, 0.02860413, 0.009029263, 0.015411419, 0.015552658, 0.019804496,& +& 0.03250008, 0.035032916, 0.02876948, 0.030978643, 0.035288628, 0.038583152, 0.022587103, 0.033028948, -0.004903812, 0.0& +&2468615, 0.010411394, 0.027018773, 0.022683905, 0.025787488, -0.002129849, 0.016946642, 0.016876953, 0.024377883, 0.0247& +&59551, 0.029871706, 0.01463646, 0.031604722, 0.027900629, 0.034397409, 0.036875193, 0.007966085, 0.02194298, 0.030356601& +&, 0.006607275, 0.021325172, 0.027009776, 0.032963495, -0.002525143, 0.020702038, 0.019653438, 0.019496934, 0.017435973, & +&-0.011649412, 0.005448013, -0.012169957, 0.005037451, 0.030444175, 0.035484031, 0.030158452, 0.035197765, 0.0209407, 0.0& +&20567681, 0.027552663, 0.034884024, 0.026369741, 0.033726149, -0.008059205, 0.010812018, -0.010045486, 0.009306294, 0.02& +&0102342, 0.018472892, -0.025218427, 0.013498516, -0.026541655, 0.012713425, 0.026568321, 0.038565979, 0.025924152, 0.037& +&924475, 0.014468808, 0.0258671, 0.039780923, 0.028771059, 0.027163027, 0.032444258, 0.031684111, 0.007254642, 0.00510014& +&1, -0.00017117, -0.00135819, 0.035352229, 0.022469308, 0.028268193, 0.033028562, 0.016930712, 0.021918222, 0.02364942, 0& +&.026379524, 0.033714323, 0.03486955, 0.035543934, 0.037335586, 0.038211337, 0.030382818, 0.036177572, 0.040248207, 0.004& +&929402, 0.029402177, 0.020799951, 0.031601149, 0.029974013, 0.031421969, 0.006030082, 0.022533624, 0.025708581, 0.029942& +&878, 0.031655639, 0.03407556, 0.040678174, 0.024830501, 0.035160341, 0.033058726, 0.037065095, 0.039202694, 0.017359108,& +& 0.02746075, 0.034222283, 0.013264279, 0.028334989, 0.032572815, 0.02285245, 0.070154372, 0.098946714, 0.053817003, 0.08& +&8193491, 0.098870142, 0.092135935, 0.09548266, 0.099677129, 0.10265831, 0.079365232, 0.082534342, 0.053565906, 0.0566696& +&86, 0.033083252, 0.049627577, 0.011572524, 0.008750694, 0.070538735, 0.084892887, 0.03647684, 0.050846059, 0.073136005, & +&0.088585224, 0.084664314, 0.09820335, 0.06218089, 0.068766524, 0.09792826, 0.101446884, 0.078351689, 0.087077, 0.0967668& +&2, 0.103377362, 0.026105453, 0.086043439, 0.093025873, 0.025490028, 0.031916792, 0.044035296, 0.072333089, 0.091138235, & +&0.063022965, 0.071946609, 0.046319885, 0.090060935, 0.098710848, 0.065181732, 0.082779295, 0.103097371, 0.093978135, 0.0& +&20426065 /) diff --git a/DB/xtb/methylenechloride.fh b/DB/xtb/methylenechloride.fh new file mode 100644 index 0000000..18a6f7d --- /dev/null +++ b/DB/xtb/methylenechloride.fh @@ -0,0 +1,232 @@ +!>COSMO file for methylenechloride from xtb +real(wp), parameter :: area_methylenechloride_xtb = 161.7467461856029, volume_methylenechloride_xtb = 0, energy_methylen& +&echloride_xtb = -12.249524097 +integer, parameter, dimension(5) :: aid_methylenechloride_xtb = (/ 1, 2, 3, 4, 5 /) +real(wp), parameter, dimension(5,3) :: axyz_methylenechloride_xtb = reshape(btoa*(/ [0.0, -2.81347629314172, -1.60380349& +&772417], [0.0, 2.81347629314172, -1.60380349772417], [0.0, 0.0, 0.31181592831395], [1.71481427425979, 0.0, 1.44789553356& +&72], [-1.71481427425979, 0.0, 1.4478955335672] /), shape(axyz_methylenechloride_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(5) :: aelement_methylenechloride_xtb = (/ 'cl', 'cl', 'c', 'h', 'h' /) +integer, parameter, dimension(311) :: sid_methylenechloride_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & +&1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & +&1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & +&2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & +&2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, & +&3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, & +&3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, & +&4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, & +&5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5 /) +real(wp), parameter, dimension(311,3) :: sxyz_methylenechloride_xtb = reshape(btoa*(/ [4.506947329, -2.813476293, -1.603& +&803498], [-4.506947329, -2.813476293, -1.603803498], [0.0, -7.320423622, -1.603803498], [0.0, -2.813476293, 2.903143831]& +&, [0.0, -2.813476293, -6.110750827], [2.602087254, -5.415563547, 0.998283756], [-2.602087254, -5.415563547, 0.998283756]& +&, [2.602087254, -0.21138904, -4.205890751], [-2.602087254, -0.21138904, -4.205890751], [2.602087254, -5.415563547, -4.20& +&5890751], [-2.602087254, -5.415563547, -4.205890751], [0.834306418, -3.647782711, 2.745959694], [-0.834306418, -3.647782& +&711, 2.745959694], [0.834306418, -1.979169875, -5.95356669], [-0.834306418, -1.979169875, -5.95356669], [0.834306418, -3& +&.647782711, -5.95356669], [-0.834306418, -3.647782711, -5.95356669], [0.834306418, -7.163239485, -0.769497079], [-0.8343& +&06418, -7.163239485, -0.769497079], [0.834306418, -7.163239485, -2.438109916], [-0.834306418, -7.163239485, -2.438109916& +&], [4.349763192, -1.979169875, -0.769497079], [-4.349763192, -1.979169875, -0.769497079], [4.349763192, -3.647782711, -0& +&.769497079], [-4.349763192, -3.647782711, -0.769497079], [4.349763192, -1.979169875, -2.438109916], [-4.349763192, -1.97& +&9169875, -2.438109916], [4.349763192, -3.647782711, -2.438109916], [-4.349763192, -3.647782711, -2.438109916], [3.111691& +&3, -5.925167593, -0.630495358], [-3.1116913, -5.925167593, -0.630495358], [3.1116913, 0.298215007, -2.577111637], [-3.11& +&16913, 0.298215007, -2.577111637], [3.1116913, -5.925167593, -2.577111637], [-3.1116913, -5.925167593, -2.577111637], [3& +&.1116913, -1.840168153, 1.507887802], [-3.1116913, -1.840168153, 1.507887802], [3.1116913, -3.786784433, 1.507887802], [& +&-3.1116913, -3.786784433, 1.507887802], [3.1116913, -1.840168153, -4.715494798], [-3.1116913, -1.840168153, -4.715494798& +&], [3.1116913, -3.786784433, -4.715494798], [-3.1116913, -3.786784433, -4.715494798], [0.97330814, -5.925167593, 1.50788& +&7802], [-0.97330814, -5.925167593, 1.507887802], [0.97330814, 0.298215007, -4.715494798], [-0.97330814, 0.298215007, -4.& +&715494798], [0.97330814, -5.925167593, -4.715494798], [-0.97330814, -5.925167593, -4.715494798], [1.783351614, -4.596827& +&907, 2.131419156], [-1.783351614, -4.596827907, 2.131419156], [1.783351614, -1.030124679, -5.339026151], [-1.783351614, & +&-1.030124679, -5.339026151], [1.783351614, -4.596827907, -5.339026151], [-1.783351614, -4.596827907, -5.339026151], [1.7& +&83351614, -6.548698946, 0.179548116], [-1.783351614, -6.548698946, 0.179548116], [1.783351614, -6.548698946, -3.38715511& +&1], [-1.783351614, -6.548698946, -3.387155111], [3.735222653, -1.030124679, 0.179548116], [-3.735222653, -1.030124679, 0& +&.179548116], [3.735222653, -4.596827907, 0.179548116], [-3.735222653, -4.596827907, 0.179548116], [3.735222653, -1.03012& +&4679, -3.387155111], [-3.735222653, -1.030124679, -3.387155111], [3.735222653, -4.596827907, -3.387155111], [-3.73522265& +&3, -4.596827907, -3.387155111], [2.155984017, -6.77129225, -1.603803498], [-2.155984017, -6.77129225, -1.603803498], [3.& +&957815957, -0.657492276, -1.603803498], [-3.957815957, -0.657492276, -1.603803498], [3.957815957, -4.96946031, -1.603803& +&498], [-3.957815957, -4.96946031, -1.603803498], [2.155984017, -2.813476293, 2.354012459], [-2.155984017, -2.813476293, & +&2.354012459], [2.155984017, -2.813476293, -5.561619454], [-2.155984017, -2.813476293, -5.561619454], [3.957815957, -2.81& +&3476293, 0.552180519], [-3.957815957, -2.813476293, 0.552180519], [3.957815957, -2.813476293, -3.759787514], [-3.9578159& +&57, -2.813476293, -3.759787514], [0.0, -4.96946031, 2.354012459], [0.0, -0.657492276, -5.561619454], [0.0, -4.96946031, & +&-5.561619454], [0.0, -6.77129225, 0.552180519], [0.0, -6.77129225, -3.759787514], [4.506947329, 2.813476293, -1.60380349& +&8], [-4.506947329, 2.813476293, -1.603803498], [0.0, 7.320423622, -1.603803498], [0.0, 2.813476293, 2.903143831], [0.0, & +&2.813476293, -6.110750827], [2.602087254, 5.415563547, 0.998283756], [-2.602087254, 5.415563547, 0.998283756], [2.602087& +&254, 5.415563547, -4.205890751], [-2.602087254, 5.415563547, -4.205890751], [2.602087254, 0.21138904, -4.205890751], [-2& +&.602087254, 0.21138904, -4.205890751], [0.834306418, 3.647782711, 2.745959694], [-0.834306418, 3.647782711, 2.745959694]& +&, [0.834306418, 3.647782711, -5.95356669], [-0.834306418, 3.647782711, -5.95356669], [0.834306418, 1.979169875, -5.95356& +&669], [-0.834306418, 1.979169875, -5.95356669], [0.834306418, 7.163239485, -0.769497079], [-0.834306418, 7.163239485, -0& +&.769497079], [0.834306418, 7.163239485, -2.438109916], [-0.834306418, 7.163239485, -2.438109916], [4.349763192, 3.647782& +&711, -0.769497079], [-4.349763192, 3.647782711, -0.769497079], [4.349763192, 1.979169875, -0.769497079], [-4.349763192, & +&1.979169875, -0.769497079], [4.349763192, 3.647782711, -2.438109916], [-4.349763192, 3.647782711, -2.438109916], [4.3497& +&63192, 1.979169875, -2.438109916], [-4.349763192, 1.979169875, -2.438109916], [3.1116913, 5.925167593, -0.630495358], [-& +&3.1116913, 5.925167593, -0.630495358], [3.1116913, 5.925167593, -2.577111637], [-3.1116913, 5.925167593, -2.577111637], & +&[3.1116913, -0.298215007, -2.577111637], [-3.1116913, -0.298215007, -2.577111637], [3.1116913, 3.786784433, 1.507887802]& +&, [-3.1116913, 3.786784433, 1.507887802], [3.1116913, 1.840168153, 1.507887802], [-3.1116913, 1.840168153, 1.507887802],& +& [3.1116913, 3.786784433, -4.715494798], [-3.1116913, 3.786784433, -4.715494798], [3.1116913, 1.840168153, -4.715494798]& +&, [-3.1116913, 1.840168153, -4.715494798], [0.97330814, 5.925167593, 1.507887802], [-0.97330814, 5.925167593, 1.50788780& +&2], [0.97330814, 5.925167593, -4.715494798], [-0.97330814, 5.925167593, -4.715494798], [0.97330814, -0.298215007, -4.715& +&494798], [-0.97330814, -0.298215007, -4.715494798], [1.783351614, 4.596827907, 2.131419156], [-1.783351614, 4.596827907,& +& 2.131419156], [1.783351614, 4.596827907, -5.339026151], [-1.783351614, 4.596827907, -5.339026151], [1.783351614, 1.0301& +&24679, -5.339026151], [-1.783351614, 1.030124679, -5.339026151], [1.783351614, 6.548698946, 0.179548116], [-1.783351614,& +& 6.548698946, 0.179548116], [1.783351614, 6.548698946, -3.387155111], [-1.783351614, 6.548698946, -3.387155111], [3.7352& +&22653, 4.596827907, 0.179548116], [-3.735222653, 4.596827907, 0.179548116], [3.735222653, 1.030124679, 0.179548116], [-3& +&.735222653, 1.030124679, 0.179548116], [3.735222653, 4.596827907, -3.387155111], [-3.735222653, 4.596827907, -3.38715511& +&1], [3.735222653, 1.030124679, -3.387155111], [-3.735222653, 1.030124679, -3.387155111], [2.155984017, 6.77129225, -1.60& +&3803498], [-2.155984017, 6.77129225, -1.603803498], [3.957815957, 4.96946031, -1.603803498], [-3.957815957, 4.96946031, & +&-1.603803498], [3.957815957, 0.657492276, -1.603803498], [-3.957815957, 0.657492276, -1.603803498], [2.155984017, 2.8134& +&76293, 2.354012459], [-2.155984017, 2.813476293, 2.354012459], [2.155984017, 2.813476293, -5.561619454], [-2.155984017, & +&2.813476293, -5.561619454], [3.957815957, 2.813476293, 0.552180519], [-3.957815957, 2.813476293, 0.552180519], [3.957815& +&957, 2.813476293, -3.759787514], [-3.957815957, 2.813476293, -3.759787514], [0.0, 4.96946031, 2.354012459], [0.0, 4.9694& +&6031, -5.561619454], [0.0, 0.657492276, -5.561619454], [0.0, 6.77129225, 0.552180519], [0.0, 6.77129225, -3.759787514], & +&[4.231247049, 0.0, 0.311815928], [-4.231247049, 0.0, 0.311815928], [0.0, 0.0, 4.543062978], [2.442911623, 2.442911623, 2& +&.754727551], [-2.442911623, 2.442911623, 2.754727551], [2.442911623, -2.442911623, 2.754727551], [-2.442911623, -2.44291& +&1623, 2.754727551], [0.783269986, 0.783269986, 4.395494154], [-0.783269986, 0.783269986, 4.395494154], [0.783269986, -0.& +&783269986, 4.395494154], [-0.783269986, -0.783269986, 4.395494154], [4.083678226, 0.783269986, 1.095085914], [-4.0836782& +&26, 0.783269986, 1.095085914], [4.083678226, -0.783269986, 1.095085914], [-4.083678226, -0.783269986, 1.095085914], [4.0& +&83678226, 0.783269986, -0.471454058], [-4.083678226, 0.783269986, -0.471454058], [4.083678226, -0.783269986, -0.47145405& +&8], [-4.083678226, -0.783269986, -0.471454058], [2.921342024, 2.921342024, 1.225584582], [-2.921342024, 2.921342024, 1.2& +&25584582], [2.921342024, -2.921342024, 1.225584582], [-2.921342024, -2.921342024, 1.225584582], [2.921342024, 0.91376865& +&4, 3.233157952], [-2.921342024, 0.913768654, 3.233157952], [2.921342024, -0.913768654, 3.233157952], [-2.921342024, -0.9& +&13768654, 3.233157952], [2.921342024, 0.913768654, -2.609526096], [-2.921342024, 0.913768654, -2.609526096], [2.92134202& +&4, -0.913768654, -2.609526096], [-2.921342024, -0.913768654, -2.609526096], [0.913768654, 2.921342024, 3.233157952], [-0& +&.913768654, 2.921342024, 3.233157952], [0.913768654, -2.921342024, 3.233157952], [-0.913768654, -2.921342024, 3.23315795& +&2], [1.674259915, 1.674259915, 3.818546466], [-1.674259915, 1.674259915, 3.818546466], [1.674259915, -1.674259915, 3.818& +&546466], [-1.674259915, -1.674259915, 3.818546466], [1.674259915, 3.506730538, 1.986075844], [-1.674259915, 3.506730538,& +& 1.986075844], [1.674259915, -3.506730538, 1.986075844], [-1.674259915, -3.506730538, 1.986075844], [3.506730538, 1.6742& +&59915, 1.986075844], [-3.506730538, 1.674259915, 1.986075844], [3.506730538, -1.674259915, 1.986075844], [-3.506730538, & +&-1.674259915, 1.986075844], [3.506730538, 1.674259915, -1.362443987], [-3.506730538, 1.674259915, -1.362443987], [3.5067& +&30538, -1.674259915, -1.362443987], [-3.506730538, -1.674259915, -1.362443987], [3.715707299, 2.024097542, 0.311815928],& +& [-3.715707299, 2.024097542, 0.311815928], [3.715707299, -2.024097542, 0.311815928], [-3.715707299, -2.024097542, 0.3118& +&15928], [2.024097542, 0.0, 4.027523228], [-2.024097542, 0.0, 4.027523228], [3.715707299, 0.0, 2.33591347], [-3.715707299& +&, 0.0, 2.33591347], [3.715707299, 0.0, -1.712281613], [-3.715707299, 0.0, -1.712281613], [0.0, 2.024097542, 4.027523228]& +&, [0.0, -2.024097542, 4.027523228], [0.0, 3.715707299, 2.33591347], [0.0, -3.715707299, 2.33591347], [4.001206677, 0.0, & +&1.447895534], [1.714814274, 0.0, 3.734287936], [3.034863543, 1.320049269, 2.767944803], [3.034863543, -1.320049269, 2.76& +&7944803], [2.138061257, 0.423246982, 3.654547795], [1.291567292, 0.423246982, 3.654547795], [2.138061257, -0.423246982, & +&3.654547795], [1.291567292, -0.423246982, 3.654547795], [3.921466536, 0.423246982, 1.871142516], [3.921466536, -0.423246& +&982, 1.871142516], [3.921466536, 0.423246982, 1.024648551], [3.921466536, -0.423246982, 1.024648551], [3.293387714, 1.57& +&857344, 1.941658645], [3.293387714, -1.57857344, 1.941658645], [3.293387714, 1.57857344, 0.954132422], [3.293387714, -1.& +&57857344, 0.954132422], [3.293387714, 0.493763111, 3.026468973], [3.293387714, -0.493763111, 3.026468973], [2.208577386,& +& 1.57857344, 3.026468973], [2.208577386, -1.57857344, 3.026468973], [2.619515679, 0.904701405, 3.342788922], [2.61951567& +&9, -0.904701405, 3.342788922], [2.619515679, 1.894893389, 2.352596939], [2.619515679, -1.894893389, 2.352596939], [3.609& +&707663, 0.904701405, 2.352596939], [3.609707663, -0.904701405, 2.352596939], [3.609707663, 0.904701405, 0.543194129], [3& +&.609707663, -0.904701405, 0.543194129], [3.722630136, 1.093739313, 1.447895534], [3.722630136, -1.093739313, 1.447895534& +&], [2.808553587, 0.0, 3.455711395], [3.722630136, 0.0, 2.541634847], [3.722630136, 0.0, 0.35415622], [1.714814274, 1.093& +&739313, 3.455711395], [1.714814274, -1.093739313, 3.455711395], [1.714814274, 2.007815862, 2.541634847], [1.714814274, -& +&2.007815862, 2.541634847], [-4.001206677, 0.0, 1.447895534], [-1.714814274, 0.0, 3.734287936], [-3.034863543, 1.32004926& +&9, 2.767944803], [-3.034863543, -1.320049269, 2.767944803], [-1.291567292, 0.423246982, 3.654547795], [-2.138061257, 0.4& +&23246982, 3.654547795], [-1.291567292, -0.423246982, 3.654547795], [-2.138061257, -0.423246982, 3.654547795], [-3.921466& +&536, 0.423246982, 1.871142516], [-3.921466536, -0.423246982, 1.871142516], [-3.921466536, 0.423246982, 1.024648551], [-3& +&.921466536, -0.423246982, 1.024648551], [-3.293387714, 1.57857344, 1.941658645], [-3.293387714, -1.57857344, 1.941658645& +&], [-3.293387714, 1.57857344, 0.954132422], [-3.293387714, -1.57857344, 0.954132422], [-3.293387714, 0.493763111, 3.0264& +&68973], [-3.293387714, -0.493763111, 3.026468973], [-2.208577386, 1.57857344, 3.026468973], [-2.208577386, -1.57857344, & +&3.026468973], [-2.619515679, 0.904701405, 3.342788922], [-2.619515679, -0.904701405, 3.342788922], [-2.619515679, 1.8948& +&93389, 2.352596939], [-2.619515679, -1.894893389, 2.352596939], [-3.609707663, 0.904701405, 2.352596939], [-3.609707663,& +& -0.904701405, 2.352596939], [-3.609707663, 0.904701405, 0.543194129], [-3.609707663, -0.904701405, 0.543194129], [-3.72& +&2630136, 1.093739313, 1.447895534], [-3.722630136, -1.093739313, 1.447895534], [-2.808553587, 0.0, 3.455711395], [-3.722& +&630136, 0.0, 2.541634847], [-3.722630136, 0.0, 0.35415622], [-1.714814274, 1.093739313, 3.455711395], [-1.714814274, -1.& +&093739313, 3.455711395], [-1.714814274, 2.007815862, 2.541634847], [-1.714814274, -2.007815862, 2.541634847] /), shape(s& +&xyz_methylenechloride_xtb),order=(/2,1/)) +real(wp), parameter, dimension(311) :: sarea_methylenechloride_xtb = (/ 0.273640133, 0.273640133, 0.273640133, 0.2736401& +&33, 0.273640133, 0.700044481, 0.700044481, 0.700044481, 0.700044481, 0.700044481, 0.700044481, 0.586965023, 0.586965023,& +& 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.& +&586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.710700351, 0.710700351, 0.710& +&700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700& +&351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.685872655& +&, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0& +&.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.692986583, 0.69& +&2986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.69298& +&6583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.27364013& +&3, 0.273640133, 0.273640133, 0.273640133, 0.273640133, 0.700044481, 0.700044481, 0.700044481, 0.700044481, 0.700044481, & +&0.700044481, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.5& +&86965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.5869& +&65023, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.7107003& +&51, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351,& +& 0.710700351, 0.710700351, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.& +&685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685& +&872655, 0.685872655, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986& +&583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583& +&, 0.692986583, 0.692986583, 0.241185721, 0.241185721, 0.241185721, 0.617017436, 0.617017436, 0.617017436, 0.617017436, 0& +&.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.51& +&7349488, 0.517349488, 0.517349488, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.62640& +&9493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.62640949& +&3, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, & +&0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.610796623, 0.610796623, 0.6& +&10796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.6107& +&96623, 0.610796623, 0.610796623, 0.070423299, 0.070423299, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.1510597& +&61, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957,& +& 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.& +&176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178& +&345189, 0.178345189, 0.178345189, 0.070423299, 0.070423299, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059& +&761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957& +&, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0& +&.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.17& +&8345189, 0.178345189, 0.178345189 /) +real(wp), parameter, dimension(311) :: su_methylenechloride_xtb = (/ -0.001557062, -0.001557062, -0.002238181, -8.1175e-& +&05, -0.002209653, -0.001685248, -0.001685248, -0.002149089, -0.002149089, -0.002283547, -0.002283547, -0.000471319, -0.0& +&00471319, -0.002336356, -0.002336356, -0.002146065, -0.002146065, -0.002095887, -0.002095887, -0.002208729, -0.002208729& +&, -0.000947063, -0.000947063, -0.001623471, -0.001623471, -0.00164635, -0.00164635, -0.001902861, -0.001902861, -0.00204& +&1572, -0.002041572, -0.001097748, -0.001097748, -0.002006795, -0.002006795, -0.000129582, -0.000129582, -0.000614751, -0& +&.000614751, -0.002077312, -0.002077312, -0.002129809, -0.002129809, -0.001718907, -0.001718907, -0.001464511, -0.0014645& +&11, -0.002217828, -0.002217828, -0.000994997, -0.000994997, -0.002331229, -0.002331229, -0.002290277, -0.002290277, -0.0& +&01935041, -0.001935041, -0.002168116, -0.002168116, -0.000454625, -0.000454625, -0.001715711, -0.001715711, -0.00190606,& +& -0.00190606, -0.002025762, -0.002025762, -0.002037517, -0.002037517, -0.00124408, -0.00124408, -0.002027598, -0.0020275& +&98, -4.7398e-05, -4.7398e-05, -0.002125842, -0.002125842, -0.000609839, -0.000609839, -0.001962216, -0.001962216, -0.001& +&343766, -0.002545013, -0.002161221, -0.001882766, -0.002135415, -0.001557062, -0.001557062, -0.002238181, -8.1175e-05, -& +&0.002209653, -0.001685248, -0.001685248, -0.002283547, -0.002283547, -0.002149089, -0.002149089, -0.000471319, -0.000471& +&319, -0.002146065, -0.002146065, -0.002336356, -0.002336356, -0.002095887, -0.002095887, -0.002208729, -0.002208729, -0.& +&001623471, -0.001623471, -0.000947063, -0.000947063, -0.001902861, -0.001902861, -0.00164635, -0.00164635, -0.002041572,& +& -0.002041572, -0.002006795, -0.002006795, -0.001097748, -0.001097748, -0.000614751, -0.000614751, -0.000129582, -0.0001& +&29582, -0.002129809, -0.002129809, -0.002077312, -0.002077312, -0.001718907, -0.001718907, -0.002217828, -0.002217828, -& +&0.001464511, -0.001464511, -0.000994997, -0.000994997, -0.002290277, -0.002290277, -0.002331229, -0.002331229, -0.001935& +&041, -0.001935041, -0.002168116, -0.002168116, -0.001715711, -0.001715711, -0.000454625, -0.000454625, -0.002025762, -0.& +&002025762, -0.00190606, -0.00190606, -0.002037517, -0.002037517, -0.002027598, -0.002027598, -0.00124408, -0.00124408, -& +&4.7398e-05, -4.7398e-05, -0.002125842, -0.002125842, -0.000609839, -0.000609839, -0.001962216, -0.001962216, -0.00134376& +&6, -0.002161221, -0.002545013, -0.001882766, -0.002135415, 0.004185936, 0.004185936, 0.006142693, 0.005076082, 0.0050760& +&82, 0.005076082, 0.005076082, 0.006002829, 0.006002829, 0.006002829, 0.006002829, 0.003878868, 0.003878868, 0.003878868,& +& 0.003878868, 0.003704972, 0.003704972, 0.003704972, 0.003704972, 0.002113961, 0.002113961, 0.002113961, 0.002113961, 0.& +&004060974, 0.004060974, 0.004060974, 0.004060974, 2.32e-07, 2.32e-07, 2.32e-07, 2.32e-07, 0.004268653, 0.004268653, 0.00& +&4268653, 0.004268653, 0.005603797, 0.005603797, 0.005603797, 0.005603797, 0.001595, 0.001595, 0.001595, 0.001595, 0.0040& +&61631, 0.004061631, 0.004061631, 0.004061631, 2.0956e-05, 2.0956e-05, 2.0956e-05, 2.0956e-05, 0.003437235, 0.003437235, & +&0.003437235, 0.003437235, 0.005446114, 0.005446114, 0.002462694, 0.002462694, 0.00203921, 0.00203921, 0.005037108, 0.005& +&037108, 0.001390217, 0.001390217, 0.007061694, 0.004037027, 0.007088223, 0.007088223, 0.006354404, 0.000867386, 0.006354& +&404, 0.000867386, 0.007331738, 0.007331738, 0.006225415, 0.006225415, 0.006211549, 0.006211549, 0.001765899, 0.001765899& +&, 0.007255931, 0.007255931, 0.004145896, 0.004145896, 0.007066902, 0.007066902, 0.003872435, 0.003872435, 0.00738176, 0.& +&00738176, 0.002372458, 0.002372458, 0.006649305, 0.006649305, 0.007188058, 0.00752033, 0.002247047, 0.002639003, 0.00263& +&9003, 3.7738e-05, 3.7738e-05, 0.007061694, 0.004037027, 0.007088223, 0.007088223, 0.000867386, 0.006354404, 0.000867386,& +& 0.006354404, 0.007331738, 0.007331738, 0.006225415, 0.006225415, 0.006211549, 0.006211549, 0.001765899, 0.001765899, 0.& +&007255931, 0.007255931, 0.004145896, 0.004145896, 0.007066902, 0.007066902, 0.003872435, 0.003872435, 0.00738176, 0.0073& +&8176, 0.002372458, 0.002372458, 0.006649305, 0.006649305, 0.007188058, 0.00752033, 0.002247047, 0.002639003, 0.002639003& +&, 3.7738e-05, 3.7738e-05 /) +real(wp), parameter, dimension(311) :: spot_methylenechloride_xtb = (/ -0.007333929, -0.007333929, -0.023208866, 0.06214& +&4044, -0.035839575, -0.00196341, -0.00196341, -0.03335222, -0.03335222, -0.029091937, -0.029091937, 0.037685545, 0.03768& +&5545, -0.036565461, -0.036565461, -0.034638664, -0.034638664, -0.019609611, -0.019609611, -0.025770248, -0.025770248, 0.& +&008884057, 0.008884057, -0.004156396, -0.004156396, -0.01235354, -0.01235354, -0.017117666, -0.017117666, -0.014617678, & +&-0.014617678, -0.017690902, -0.017690902, -0.023646173, -0.023646173, 0.074484143, 0.074484143, 0.019736051, 0.019736051& +&, -0.030098066, -0.030098066, -0.029599118, -0.029599118, -0.002203007, -0.002203007, -0.045200213, -0.045200213, -0.031& +&401328, -0.031401328, 0.015231196, 0.015231196, -0.036494246, -0.036494246, -0.032486118, -0.032486118, -0.013125304, -0& +&.013125304, -0.027856467, -0.027856467, 0.050190272, 0.050190272, -0.002320631, -0.002320631, -0.02118412, -0.02118412, & +&-0.024507458, -0.024507458, -0.021799077, -0.021799077, 0.003729405, 0.003729405, -0.016297726, -0.016297726, 0.05556133& +&3, 0.055561333, -0.033455864, -0.033455864, 0.020597038, 0.020597038, -0.023964319, -0.023964319, 0.012591608, -0.040183& +&723, -0.033429064, -0.012297637, -0.029412878, -0.007333929, -0.007333929, -0.023208866, 0.062144044, -0.035839575, -0.0& +&0196341, -0.00196341, -0.029091937, -0.029091937, -0.03335222, -0.03335222, 0.037685545, 0.037685545, -0.034638664, -0.0& +&34638664, -0.036565461, -0.036565461, -0.019609611, -0.019609611, -0.025770248, -0.025770248, -0.004156396, -0.004156396& +&, 0.008884057, 0.008884057, -0.017117666, -0.017117666, -0.01235354, -0.01235354, -0.014617678, -0.014617678, -0.0236461& +&73, -0.023646173, -0.017690902, -0.017690902, 0.019736051, 0.019736051, 0.074484143, 0.074484143, -0.029599118, -0.02959& +&9118, -0.030098066, -0.030098066, -0.002203007, -0.002203007, -0.031401328, -0.031401328, -0.045200213, -0.045200213, 0.& +&015231196, 0.015231196, -0.032486118, -0.032486118, -0.036494246, -0.036494246, -0.013125304, -0.013125304, -0.027856467& +&, -0.027856467, -0.002320631, -0.002320631, 0.050190272, 0.050190272, -0.024507458, -0.024507458, -0.02118412, -0.021184& +&12, -0.021799077, -0.021799077, -0.016297726, -0.016297726, 0.003729405, 0.003729405, 0.055561333, 0.055561333, -0.03345& +&5864, -0.033455864, 0.020597038, 0.020597038, -0.023964319, -0.023964319, 0.012591608, -0.033429064, -0.040183723, -0.01& +&2297637, -0.029412878, 0.04852726, 0.04852726, 0.082178336, 0.064299023, 0.064299023, 0.064299023, 0.064299023, 0.081716& +&836, 0.081716836, 0.081716836, 0.081716836, 0.063628499, 0.063628499, 0.063628499, 0.063628499, 0.028453802, 0.028453802& +&, 0.028453802, 0.028453802, 0.034527494, 0.034527494, 0.034527494, 0.034527494, 0.090817516, 0.090817516, 0.090817516, 0& +&.090817516, -0.023706936, -0.023706936, -0.023706936, -0.023706936, 0.056608198, 0.056608198, 0.056608198, 0.056608198, & +&0.078011671, 0.078011671, 0.078011671, 0.078011671, 0.033185235, 0.033185235, 0.033185235, 0.033185235, 0.070228578, 0.0& +&70228578, 0.070228578, 0.070228578, -0.001831461, -0.001831461, -0.001831461, -0.001831461, 0.032807289, 0.032807289, 0.& +&032807289, 0.032807289, 0.090042677, 0.090042677, 0.090106771, 0.090106771, 0.002857193, 0.002857193, 0.071042389, 0.071& +&042389, 0.032541537, 0.032541537, 0.077754457, 0.1075108, 0.089264588, 0.089264588, 0.102301864, 0.11319282, 0.102301864& +&, 0.11319282, 0.081009623, 0.081009623, 0.073997231, 0.073997231, 0.080882002, 0.080882002, 0.070119528, 0.070119528, 0.& +&090827241, 0.090827241, 0.095823558, 0.095823558, 0.096145282, 0.096145282, 0.086196794, 0.086196794, 0.084791049, 0.084& +&791049, 0.06812341, 0.06812341, 0.076879591, 0.076879591, 0.09608953, 0.086318278, 0.067540241, 0.104967282, 0.104967282& +&, 0.094570196, 0.094570196, 0.077754457, 0.1075108, 0.089264588, 0.089264588, 0.11319282, 0.102301864, 0.11319282, 0.102& +&301864, 0.081009623, 0.081009623, 0.073997231, 0.073997231, 0.080882002, 0.080882002, 0.070119528, 0.070119528, 0.090827& +&241, 0.090827241, 0.095823558, 0.095823558, 0.096145282, 0.096145282, 0.086196794, 0.086196794, 0.084791049, 0.084791049& +&, 0.06812341, 0.06812341, 0.076879591, 0.076879591, 0.09608953, 0.086318278, 0.067540241, 0.104967282, 0.104967282, 0.09& +&4570196, 0.094570196 /) diff --git a/DB/xtb/methylformamide.fh b/DB/xtb/methylformamide.fh new file mode 100644 index 0000000..6e011ae --- /dev/null +++ b/DB/xtb/methylformamide.fh @@ -0,0 +1,352 @@ +!>COSMO file for methylformamide from xtb +real(wp), parameter :: area_methylformamide_xtb = 182.5799160975267, volume_methylformamide_xtb = 0, energy_methylformam& +&ide_xtb = -13.8262308063 +integer, parameter, dimension(9) :: aid_methylformamide_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9 /) +real(wp), parameter, dimension(9,3) :: axyz_methylformamide_xtb = reshape(btoa*(/ [3.63335773516962, 1.20420464104025, 0& +&.0], [-0.07894856122221, -1.02571997586217, 0.0], [-1.82332387732711, 1.10570719031121, 0.0], [2.44558086548694, -0.8053& +&3538206428, 0.0], [-3.0268249248586, 1.0568510830806, 1.68286324923987], [-3.0268249248586, 1.0568510830806, -1.68286324& +&923987], [-0.73184859381618, 2.85520283699921, 0.0], [-0.80256143535298, -2.79094566433175, 0.0], [3.41139371677913, -2.& +&65681581225369, 0.0] /), shape(axyz_methylformamide_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(9) :: aelement_methylformamide_xtb = (/ 'o', 'n', 'c', 'c', 'h', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(483) :: sid_methylformamide_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& +& 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& +& 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,& +& 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3,& +& 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3,& +& 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4,& +& 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4,& +& 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5,& +& 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6,& +& 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7,& +& 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8,& +& 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9,& +& 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 /) +real(wp), parameter, dimension(483,3) :: sxyz_methylformamide_xtb = reshape(btoa*(/ [7.094539379, 1.204204641, 0.0], [3.& +&633357735, 4.665386285, 0.0], [3.633357735, 1.204204641, 3.461181644], [3.633357735, 1.204204641, -3.461181644], [5.6316& +&71889, 3.202518795, 1.998314154], [1.635043581, 3.202518795, 1.998314154], [5.631671889, -0.794109513, 1.998314154], [5.& +&631671889, 3.202518795, -1.998314154], [1.635043581, 3.202518795, -1.998314154], [5.631671889, -0.794109513, -1.99831415& +&4], [4.274076574, 1.84492348, 3.340469595], [2.992638896, 1.84492348, 3.340469595], [4.274076574, 0.563485802, 3.3404695& +&95], [2.992638896, 0.563485802, 3.340469595], [4.274076574, 1.84492348, -3.340469595], [2.992638896, 1.84492348, -3.3404& +&69595], [4.274076574, 0.563485802, -3.340469595], [2.992638896, 0.563485802, -3.340469595], [4.274076574, 4.544674236, 0& +&.640718839], [2.992638896, 4.544674236, 0.640718839], [4.274076574, 4.544674236, -0.640718839], [2.992638896, 4.54467423& +&6, -0.640718839], [6.97382733, 1.84492348, 0.640718839], [6.97382733, 0.563485802, 0.640718839], [6.97382733, 1.84492348& +&, -0.640718839], [6.97382733, 0.563485802, -0.640718839], [6.023030395, 3.5938773, 0.747467414], [1.243685076, 3.5938773& +&, 0.747467414], [6.023030395, -1.185468018, 0.747467414], [6.023030395, 3.5938773, -0.747467414], [1.243685076, 3.593877& +&3, -0.747467414], [6.023030395, -1.185468018, -0.747467414], [6.023030395, 1.951672055, 2.389672659], [1.243685076, 1.95& +&1672055, 2.389672659], [6.023030395, 0.456737227, 2.389672659], [6.023030395, 1.951672055, -2.389672659], [1.243685076, & +&1.951672055, -2.389672659], [6.023030395, 0.456737227, -2.389672659], [4.38082515, 3.5938773, 2.389672659], [2.885890321& +&, 3.5938773, 2.389672659], [4.38082515, 3.5938773, -2.389672659], [2.885890321, 3.5938773, -2.389672659], [5.002910876, & +&2.573757782, 2.868523446], [2.263804594, 2.573757782, 2.868523446], [5.002910876, -0.1653485, 2.868523446], [5.002910876& +&, 2.573757782, -2.868523446], [2.263804594, 2.573757782, -2.868523446], [5.002910876, -0.1653485, -2.868523446], [5.0029& +&10876, 4.072728087, 1.369553141], [2.263804594, 4.072728087, 1.369553141], [5.002910876, 4.072728087, -1.369553141], [2.& +&263804594, 4.072728087, -1.369553141], [6.501881181, 2.573757782, 1.369553141], [6.501881181, -0.1653485, 1.369553141], & +&[6.501881181, 2.573757782, -1.369553141], [6.501881181, -0.1653485, -1.369553141], [5.289079837, 4.243672143, 0.0], [1.9& +&77635634, 4.243672143, 0.0], [6.672825237, 2.859926743, 0.0], [6.672825237, -0.451517461, 0.0], [5.289079837, 1.20420464& +&1, 3.039467502], [1.977635634, 1.204204641, 3.039467502], [5.289079837, 1.204204641, -3.039467502], [1.977635634, 1.2042& +&04641, -3.039467502], [6.672825237, 1.204204641, 1.655722102], [6.672825237, 1.204204641, -1.655722102], [3.633357735, 2& +&.859926743, 3.039467502], [3.633357735, 2.859926743, -3.039467502], [3.633357735, 4.243672143, 1.655722102], [3.63335773& +&5, 4.243672143, -1.655722102], [-0.078948561, -5.213002393, 0.0], [-0.078948561, -1.025719976, 4.187282417], [-0.0789485& +&61, -1.025719976, -4.187282417], [2.338580069, -3.443248606, 2.41752863], [-2.496477192, -3.443248606, 2.41752863], [2.3& +&38580069, -3.443248606, -2.41752863], [-2.496477192, -3.443248606, -2.41752863], [0.696182884, -0.250588531, 4.041246902& +&], [-0.854080006, -0.250588531, 4.041246902], [0.696182884, -1.800851421, 4.041246902], [-0.854080006, -1.800851421, 4.0& +&41246902], [0.696182884, -0.250588531, -4.041246902], [-0.854080006, -0.250588531, -4.041246902], [0.696182884, -1.80085& +&1421, -4.041246902], [-0.854080006, -1.800851421, -4.041246902], [0.696182884, -5.066966878, 0.775131445], [-0.854080006& +&, -5.066966878, 0.775131445], [0.696182884, -5.066966878, -0.775131445], [-0.854080006, -5.066966878, -0.775131445], [-4& +&.120195463, -1.800851421, 0.775131445], [-4.120195463, -1.800851421, -0.775131445], [-2.969936477, -3.916707892, 0.90427& +&4171], [-2.969936477, -3.916707892, -0.904274171], [-2.969936477, -1.929994147, 2.890987916], [-2.969936477, -1.92999414& +&7, -2.890987916], [0.82532561, 1.86526794, 2.890987916], [0.82532561, -3.916707892, 2.890987916], [-0.983222732, -3.9167& +&07892, 2.890987916], [0.82532561, 1.86526794, -2.890987916], [0.82532561, -3.916707892, -2.890987916], [-0.983222732, -3& +&.916707892, -2.890987916], [1.577915012, 0.631143597, 3.47029397], [-1.735812134, 0.631143597, 3.47029397], [1.577915012& +&, -2.682583549, 3.47029397], [-1.735812134, -2.682583549, 3.47029397], [1.577915012, 0.631143597, -3.47029397], [-1.7358& +&12134, 0.631143597, -3.47029397], [1.577915012, -2.682583549, -3.47029397], [-1.735812134, -2.682583549, -3.47029397], [& +&1.577915012, -4.496013946, 1.656863573], [-1.735812134, -4.496013946, 1.656863573], [1.577915012, -4.496013946, -1.65686& +&3573], [-1.735812134, -4.496013946, -1.656863573], [-3.549242531, -2.682583549, 1.656863573], [-3.549242531, -2.68258354& +&9, -1.656863573], [1.924117662, -4.702819341, 0.0], [-2.082014784, -4.702819341, 0.0], [-3.756047927, -3.028786199, 0.0]& +&, [1.924117662, -1.025719976, 3.677099365], [-2.082014784, -1.025719976, 3.677099365], [1.924117662, -1.025719976, -3.67& +&7099365], [-2.082014784, -1.025719976, -3.677099365], [-3.756047927, -1.025719976, 2.003066223], [-3.756047927, -1.02571& +&9976, -2.003066223], [-0.078948561, 0.977346247, 3.677099365], [-0.078948561, -3.028786199, 3.677099365], [-0.078948561,& +& 0.977346247, -3.677099365], [-0.078948561, -3.028786199, -3.677099365], [-0.078948561, -4.702819341, 2.003066223], [-0.& +&078948561, -4.702819341, -2.003066223], [-6.054570927, 1.10570719, 0.0], [-1.823323877, 5.33695424, 0.0], [-1.823323877,& +& 1.10570719, 4.231247049], [-1.823323877, 1.10570719, -4.231247049], [0.619587746, 3.548618813, 2.442911623], [-4.266235& +&5, 3.548618813, 2.442911623], [-4.2662355, -1.337204433, 2.442911623], [0.619587746, 3.548618813, -2.442911623], [-4.266& +&2355, 3.548618813, -2.442911623], [-4.2662355, -1.337204433, -2.442911623], [-1.040053891, 1.888977176, 4.083678226], [-& +&2.606593863, 1.888977176, 4.083678226], [-1.040053891, 0.322437204, 4.083678226], [-2.606593863, 0.322437204, 4.08367822& +&6], [-1.040053891, 1.888977176, -4.083678226], [-2.606593863, 1.888977176, -4.083678226], [-1.040053891, 0.322437204, -4& +&.083678226], [-2.606593863, 0.322437204, -4.083678226], [-1.040053891, 5.189385416, 0.783269986], [-2.606593863, 5.18938& +&5416, 0.783269986], [-1.040053891, 5.189385416, -0.783269986], [-2.606593863, 5.189385416, -0.783269986], [-5.907002103,& +& 1.888977176, 0.783269986], [-5.907002103, 0.322437204, 0.783269986], [-5.907002103, 1.888977176, -0.783269986], [-5.907& +&002103, 0.322437204, -0.783269986], [1.098018147, 4.027049214, 0.913768654], [-4.744665901, 4.027049214, 0.913768654], [& +&-4.744665901, -1.815634834, 0.913768654], [1.098018147, 4.027049214, -0.913768654], [-4.744665901, 4.027049214, -0.91376& +&8654], [-4.744665901, -1.815634834, -0.913768654], [1.098018147, 2.019475844, 2.921342024], [-4.744665901, 2.019475844, & +&2.921342024], [-4.744665901, 0.191938536, 2.921342024], [1.098018147, 2.019475844, -2.921342024], [-4.744665901, 2.01947& +&5844, -2.921342024], [-4.744665901, 0.191938536, -2.921342024], [-0.909555223, 4.027049214, 2.921342024], [-2.737092531,& +& 4.027049214, 2.921342024], [-2.737092531, -1.815634834, 2.921342024], [-0.909555223, 4.027049214, -2.921342024], [-2.73& +&7092531, 4.027049214, -2.921342024], [-2.737092531, -1.815634834, -2.921342024], [-0.149063962, 2.779967106, 3.506730538& +&], [-3.497583793, 2.779967106, 3.506730538], [-0.149063962, -0.568552725, 3.506730538], [-3.497583793, -0.568552725, 3.5& +&06730538], [-0.149063962, 2.779967106, -3.506730538], [-3.497583793, 2.779967106, -3.506730538], [-0.149063962, -0.56855& +&2725, -3.506730538], [-3.497583793, -0.568552725, -3.506730538], [-0.149063962, 4.612437728, 1.674259915], [-3.497583793& +&, 4.612437728, 1.674259915], [-3.497583793, -2.401023348, 1.674259915], [-0.149063962, 4.612437728, -1.674259915], [-3.4& +&97583793, 4.612437728, -1.674259915], [-3.497583793, -2.401023348, -1.674259915], [1.683406661, 2.779967106, 1.674259915& +&], [-5.330054415, 2.779967106, 1.674259915], [-5.330054415, -0.568552725, 1.674259915], [1.683406661, 2.779967106, -1.67& +&4259915], [-5.330054415, 2.779967106, -1.674259915], [-5.330054415, -0.568552725, -1.674259915], [0.200773664, 4.8214144& +&9, 0.0], [-3.847421419, 4.82141449, 0.0], [-3.847421419, -2.610000109, 0.0], [-5.539031177, 3.129804732, 0.0], [-5.53903& +&1177, -0.918390351, 0.0], [0.200773664, 1.10570719, 3.715707299], [-3.847421419, 1.10570719, 3.715707299], [0.200773664,& +& 1.10570719, -3.715707299], [-3.847421419, 1.10570719, -3.715707299], [-5.539031177, 1.10570719, 2.024097542], [-5.53903& +&1177, 1.10570719, -2.024097542], [-1.823323877, 3.129804732, 3.715707299], [-1.823323877, -0.918390351, 3.715707299], [-& +&1.823323877, 3.129804732, -3.715707299], [-1.823323877, -0.918390351, -3.715707299], [-1.823323877, 4.82141449, 2.024097& 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-3.261436689], [-2.533061813, -0.521722357, -3.261436689], [-3.520588036, -0.521722357, -3.261436689], [-2.1& +&2212352, 1.961552488, -3.577756638], [-3.93152633, 1.961552488, -3.577756638], [-2.12212352, 0.152149678, -3.577756638],& +& [-3.93152633, 0.152149678, -3.577756638], [-3.93152633, 2.951744472, -2.587564654], [-3.93152633, -0.838042306, -2.5875& +&64654], [-4.921718314, 1.961552488, -2.587564654], [-4.921718314, 0.152149678, -2.587564654], [-4.120564238, 3.064666945& +&, -1.682863249], [-4.120564238, -0.950964779, -1.682863249], [-5.034640787, 2.150590396, -1.682863249], [-5.034640787, -& +&0.03688823, -1.682863249], [-1.933085612, 1.056851083, -3.690679111], [-4.120564238, 1.056851083, -3.690679111], [-5.034& +&640787, 1.056851083, -2.776602562], [-3.026824925, 2.150590396, -3.690679111], [-3.026824925, -0.03688823, -3.690679111]& +&, [-3.026824925, 3.064666945, -2.776602562], [-3.026824925, -0.950964779, -2.776602562], [-0.731848594, 5.14159524, 0.0]& +&, [0.588200675, 4.175252106, 1.320049269], [0.588200675, 4.175252106, -1.320049269], [-0.308601612, 3.278449819, 2.20665& +&2262], [-0.308601612, 3.278449819, -2.206652262], [-0.308601612, 5.061855099, 0.423246982], [-1.155095576, 5.061855099, & +&0.423246982], [-0.308601612, 5.061855099, -0.423246982], [-1.155095576, 5.061855099, -0.423246982], [1.474803668, 3.2784& +&49819, 0.423246982], [1.474803668, 3.278449819, -0.423246982], [0.846724846, 4.433776277, 0.493763111], [-2.310422034, 4& +&.433776277, 0.493763111], [0.846724846, 4.433776277, -0.493763111], [-2.310422034, 4.433776277, -0.493763111], [0.846724& +&846, 3.348965948, 1.57857344], [0.846724846, 3.348965948, -1.57857344], [-0.238085482, 4.433776277, 1.57857344], [-1.225& +&611705, 4.433776277, 1.57857344], [-0.238085482, 4.433776277, -1.57857344], [-1.225611705, 4.433776277, -1.57857344], [0& +&.172852811, 3.759904242, 1.894893389], [0.172852811, 3.759904242, -1.894893389], [0.172852811, 4.750096226, 0.904701405]& +&, [-1.636549999, 4.750096226, 0.904701405], [0.172852811, 4.750096226, -0.904701405], [-1.636549999, 4.750096226, -0.904& +&701405], [1.163044795, 3.759904242, 0.904701405], [1.163044795, 3.759904242, -0.904701405], [0.361890719, 4.863018699, 0& +&.0], [-1.825587907, 4.863018699, 0.0], [1.275967268, 3.94894215, 0.0], [0.361890719, 2.855202837, 2.007815862], [0.36189& +&0719, 2.855202837, -2.007815862], [-0.731848594, 3.94894215, 2.007815862], [-0.731848594, 3.94894215, -2.007815862], [-0& +&.731848594, 4.863018699, 1.093739313], [-0.731848594, 4.863018699, -1.093739313], [-3.088953838, -2.790945664, 0.0], [-0& +&.802561435, -5.077338067, 0.0], [-2.122610705, -4.110994934, 1.320049269], [-2.122610705, -4.110994934, -1.320049269], [& +&-0.379314453, -4.997597926, 0.423246982], [-1.225808418, -4.997597926, 0.423246982], [-0.379314453, -4.997597926, -0.423& +&246982], [-1.225808418, -4.997597926, -0.423246982], [-3.009213697, -3.214192647, 0.423246982], [-3.009213697, -3.214192& +&647, -0.423246982], [-2.381134875, -4.369519104, 0.493763111], [-2.381134875, -4.369519104, -0.493763111], [-2.381134875& +&, -3.284708776, 1.57857344], [-2.381134875, -3.284708776, -1.57857344], [-0.308798324, -4.369519104, 1.57857344], [-1.29& +&6324547, -4.369519104, 1.57857344], [-0.308798324, -4.369519104, -1.57857344], [-1.296324547, -4.369519104, -1.57857344]& +&, [-1.70726284, -3.695647069, 1.894893389], [-1.70726284, -3.695647069, -1.894893389], [0.10213997, -4.685839053, 0.9047& +&01405], [-1.70726284, -4.685839053, 0.904701405], [0.10213997, -4.685839053, -0.904701405], [-1.70726284, -4.685839053, & +&-0.904701405], [-2.697454824, -3.695647069, 0.904701405], [-2.697454824, -3.695647069, -0.904701405], [0.291177878, -4.7& +&98761526, 0.0], [-1.896300749, -4.798761526, 0.0], [-2.810377297, -3.884684978, 0.0], [-2.810377297, -2.790945664, 1.093& +&739313], [-2.810377297, -2.790945664, -1.093739313], [-0.802561435, -3.884684978, 2.007815862], [-0.802561435, -3.884684& +&978, -2.007815862], [-0.802561435, -4.798761526, 1.093739313], [-0.802561435, -4.798761526, -1.093739313], [5.69778612, & +&-2.656815812, 0.0], [3.411393717, -4.943208215, 0.0], [4.731442986, -3.976865081, 1.320049269], [4.731442986, -3.9768650& +&81, -1.320049269], [3.834640699, -3.080062795, 2.206652262], [3.834640699, -3.080062795, -2.206652262], [3.834640699, -4& +&.863468074, 0.423246982], [2.988146734, -4.863468074, 0.423246982], [3.834640699, -4.863468074, -0.423246982], [2.988146& +&734, -4.863468074, -0.423246982], [5.618045978, -2.23356883, 0.423246982], [5.618045978, -3.080062795, 0.423246982], [5.& +&618045978, -2.23356883, -0.423246982], [5.618045978, -3.080062795, -0.423246982], [4.989967157, -4.235389252, 0.49376311& +&1], [4.989967157, -4.235389252, -0.493763111], [4.989967157, -3.150578924, 1.57857344], [4.989967157, -3.150578924, -1.5& +&7857344], [3.905156828, -4.235389252, 1.57857344], [2.917630605, -4.235389252, 1.57857344], [3.905156828, -4.235389252, & +&-1.57857344], [2.917630605, -4.235389252, -1.57857344], [4.316095122, -3.561517217, 1.894893389], [4.316095122, -3.56151& +&7217, -1.894893389], [4.316095122, -4.551709201, 0.904701405], [2.506692312, -4.551709201, 0.904701405], [4.316095122, -& +&4.551709201, -0.904701405], [2.506692312, -4.551709201, -0.904701405], [5.306287106, -3.561517217, 0.904701405], [5.3062& +&87106, -3.561517217, -0.904701405], [4.50513303, -4.664631674, 0.0], [2.317654404, -4.664631674, 0.0], [5.419209578, -3.& +&750555125, 0.0], [4.50513303, -2.656815812, 2.007815862], [4.50513303, -2.656815812, -2.007815862], [5.419209578, -2.656& +&815812, 1.093739313], [5.419209578, -2.656815812, -1.093739313], [3.411393717, -3.750555125, 2.007815862], [3.411393717,& +& -3.750555125, -2.007815862], [3.411393717, -4.664631674, 1.093739313], [3.411393717, -4.664631674, -1.093739313] /), sh& +&ape(sxyz_methylformamide_xtb),order=(/2,1/)) +real(wp), parameter, dimension(483) :: sarea_methylformamide_xtb = (/ 0.161385165, 0.161385165, 0.161385165, 0.161385165& +&, 0.412866318, 0.412866318, 0.412866318, 0.412866318, 0.412866318, 0.412866318, 0.346175271, 0.346175271, 0.346175271, 0& +&.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.34& +&6175271, 0.346175271, 0.346175271, 0.346175271, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.41915& +&0847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.41915084& +&7, 0.419150847, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, & +&0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.408703771, 0.408703771, 0.408703771, 0.4& +&08703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.4087& +&03771, 0.408703771, 0.236199696, 0.236199696, 0.236199696, 0.604261852, 0.604261852, 0.604261852, 0.604261852, 0.5066543& +&36, 0.506654336, 0.506654336, 0.506654336, 0.506654336, 0.506654336, 0.506654336, 0.506654336, 0.506654336, 0.506654336,& +& 0.506654336, 0.506654336, 0.506654336, 0.506654336, 0.613459747, 0.613459747, 0.613459747, 0.613459747, 0.613459747, 0.& +&613459747, 0.613459747, 0.613459747, 0.613459747, 0.613459747, 0.592029067, 0.592029067, 0.592029067, 0.592029067, 0.592& +&029067, 0.592029067, 0.592029067, 0.592029067, 0.592029067, 0.592029067, 0.592029067, 0.592029067, 0.592029067, 0.592029& +&067, 0.598169642, 0.598169642, 0.598169642, 0.598169642, 0.598169642, 0.598169642, 0.598169642, 0.598169642, 0.598169642& +&, 0.598169642, 0.598169642, 0.598169642, 0.598169642, 0.598169642, 0.598169642, 0.241185721, 0.241185721, 0.241185721, 0& +&.241185721, 0.617017436, 0.617017436, 0.617017436, 0.617017436, 0.617017436, 0.617017436, 0.517349488, 0.517349488, 0.51& +&7349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.51734& +&9488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.62640949& +&3, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, & +&0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.6& +&04526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.6045& +&26425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.610796623, 0.610796623, 0.610796623, 0.6107966& +&23, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623,& +& 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.241185721, 0.241185721, 0.241185721, 0.241185721, 0.617017436, 0.& +&617017436, 0.617017436, 0.617017436, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517& +&349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349& +&488, 0.517349488, 0.517349488, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493& +&, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.604526425, 0.604526425, 0& +&.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.60& +&4526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.610796623, 0.610796623, 0.61079& +&6623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.61079662& +&3, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.070423299, 0.070423299, 0.180161591, 0.180161591, 0.151059761, & +&0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.1& +&82903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.1765& +&14367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.1783451& +&89, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189,& +& 0.070423299, 0.070423299, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.& +&151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182& +&903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514& +&367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189& +&, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.180161591, 0.180161591, 0.151059761, 0& +&.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.18& +&2903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.17651& +&4367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.17834518& +&9, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.070423299, 0.180161591, & +&0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.1& +&82903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.1765& +&14367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.1783451& +&89, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.070423299, 0.180161591, 0.180161591, 0.151059761,& +& 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.& +&182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176& +&514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345& +&189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189 /) +real(wp), parameter, dimension(483) :: su_methylformamide_xtb = (/ -0.010882764, -0.011363546, -0.011643652, -0.01164365& +&2, -0.011124398, -0.011614606, -0.004687782, -0.011124398, -0.011614606, -0.004687782, -0.011010255, -0.011698026, -0.01& +&0833047, -0.002249885, -0.011010255, -0.011698026, -0.010833047, -0.002249885, -0.011251765, -0.011197603, -0.011251765,& +& -0.011197603, -0.010885924, -0.011069067, -0.010885924, -0.011069067, -0.011251287, -0.009643102, -0.002653668, -0.0112& +&51287, -0.009643102, -0.002653668, -0.01066417, -0.004684004, -0.011000165, -0.01066417, -0.004684004, -0.011000165, -0.& +&011015977, -0.010965026, -0.011015977, -0.010965026, -0.010797334, -0.011796311, -0.008072553, -0.010797334, -0.01179631& +&1, -0.008072553, -0.011205196, -0.01090086, -0.011205196, -0.01090086, -0.011027164, -0.011412459, -0.011027164, -0.0114& +&12459, -0.011051677, -0.010690761, -0.011256146, -0.011621541, -0.010837836, -0.002756325, -0.010837836, -0.002756325, -& +&0.01073352, -0.01073352, -0.010911824, -0.010911824, -0.011140807, -0.011140807, 0.004034248, 0.000838635, 0.000838635, & +&-7.5991e-05, 0.00506057, -7.5991e-05, 0.00506057, -0.000812155, 0.000774427, 0.000394797, 0.00134599, -0.000812155, 0.00& +&0774427, 0.000394797, 0.00134599, 0.004960783, 0.002964373, 0.004960783, 0.002964373, 0.000939571, 0.000939571, 0.004158& +&349, 0.004158349, 0.001859696, 0.001859696, -0.001828461, 0.002877946, 0.004990141, -0.001828461, 0.002877946, 0.0049901& +&41, -0.001914163, 4.168e-06, -0.00036071, 0.002693611, -0.001914163, 4.168e-06, -0.00036071, 0.002693611, 0.002714922, 0& +&.004286939, 0.002714922, 0.004286939, 0.004003201, 0.004003201, 0.001750253, 0.001405669, 0.004216247, -0.000713738, 0.0& +&00682253, -0.000713738, 0.000682253, 6.292e-06, 6.292e-06, -0.000826283, 0.002214132, -0.000826283, 0.002214132, 0.00542& +&6875, 0.005426875, 0.003051365, 0.002072205, 0.002180386, 0.002180386, 0.000638086, 0.002651401, 0.002647603, 0.00063808& +&6, 0.002651401, 0.002647603, 0.002057446, 0.001941329, 0.001919879, 0.001647581, 0.002057446, 0.001941329, 0.001919879, & +&0.001647581, 0.001818525, 0.002190238, 0.001818525, 0.002190238, 0.002801868, 0.002845107, 0.002801868, 0.002845107, -0.& +&000855057, 0.002258512, 0.002607472, -0.000855057, 0.002258512, 0.002607472, -0.000583871, 0.001635518, 0.00137843, -0.0& +&00583871, 0.001635518, 0.00137843, 0.002150033, 0.00246685, 0.002489471, 0.002150033, 0.00246685, 0.002489471, 0.0013518& +&78, 0.001961199, 0.000109303, 0.001558469, 0.001351878, 0.001961199, 0.000109303, 0.001558469, 0.00133262, 0.002505982, & +&0.003112136, 0.00133262, 0.002505982, 0.003112136, -0.00012767, 0.002530526, 0.00246569, -0.00012767, 0.002530526, 0.002& +&46569, 0.000101527, 0.001922572, 0.002769977, 0.002366193, 0.00246812, 0.000540181, 0.000933383, 0.000540181, 0.00093338& +&3, 0.00213224, 0.00213224, 0.002193404, 0.001937668, 0.002193404, 0.001937668, 0.002440937, 0.002440937, -0.000866885, 0& +&.003847393, -0.00031288, -0.00031288, 1.25e-07, 0.001614258, 1.25e-07, 0.001614258, -0.001779368, -0.000591809, 0.000213& +&235, 0.00143849, -0.001779368, -0.000591809, 0.000213235, 0.00143849, 0.000352321, 0.002756415, 0.004773558, 0.000352321& +&, 0.002756415, 0.004773558, 0.000530327, -0.001816997, 0.000530327, -0.001816997, 0.001890156, 0.001890156, -0.000801823& +&, -0.001259879, -0.000801823, -0.001259879, 0.000396226, -0.000806832, 0.001799803, 0.003250117, 0.000396226, -0.0008068& +&32, 0.001799803, 0.003250117, -0.000678662, -8.8981e-05, 0.00092777, 0.002528186, -0.000678662, -8.8981e-05, 0.00092777,& +& 0.002528186, 9.05e-06, 0.002255897, 0.002795722, 9.05e-06, 0.002255897, 0.002795722, 6.6365e-05, -0.000635657, 6.6365e-& +&05, -0.000635657, 0.001921885, -0.000171482, -0.001465036, 0.001146217, -0.001465036, 0.001146217, -0.00180925, -0.00180& +&925, -0.002063405, 0.001552495, -0.002063405, 0.001552495, 9.4234e-05, 0.002985108, 9.4234e-05, 0.002985108, 0.002804491& +&, 0.004083481, 0.004207242, 0.004132765, 0.003574787, 0.0041865, 0.003585437, 0.004188414, 4.601e-06, 0.003855482, 0.003& +&955602, 0.000810725, 0.000875776, 0.002530052, 0.002832874, 1e-08, 8.554e-06, 0.004130252, 0.004209218, 0.000926527, 0.0& +&03490935, 0.001236215, 0.003719478, 0.00109362, 0.004238731, 0.001286133, 0.004270817, 0.002191893, 0.002589203, 0.00408& +&4705, 0.004161348, 2.2367e-05, 0.000116597, 0.001795914, 0.002057238, 0.001084034, 0.004313351, 0.004080755, 0.003755941& +&, 0.003843762, 0.000475494, 0.000690291, 0.002804491, 0.004083481, 0.004207242, 0.004132765, 0.003574787, 0.0041865, 0.0& +&03585437, 0.004188414, 4.601e-06, 0.000810725, 0.000875776, 0.003855482, 0.003955602, 1e-08, 8.554e-06, 0.002530052, 0.0& +&02832874, 0.004130252, 0.004209218, 0.000926527, 0.003490935, 0.001236215, 0.003719478, 0.00109362, 0.004238731, 0.00128& +&6133, 0.004270817, 0.002191893, 0.002589203, 0.004084705, 0.004161348, 2.2367e-05, 0.000116597, 0.001795914, 0.002057238& +&, 0.001084034, 0.004313351, 0.004080755, 0.003755941, 0.003843762, 0.000475494, 0.000690291, 0.004044992, 0.003890962, 0& +&.003890962, 1.3589e-05, 1.3589e-05, 0.003892637, 0.003632793, 0.003892637, 0.003632793, 0.000266614, 0.000266614, 0.0035& +&53552, 1.96e-07, 0.003553552, 1.96e-07, 0.001270995, 0.001270995, 0.003390597, 0.001279691, 0.003390597, 0.001279691, 0.& +&00211747, 0.00211747, 0.003785985, 0.001572694, 0.003785985, 0.001572694, 0.00293019, 0.00293019, 0.003638738, 0.0015068& +&, 0.00339704, 8.102e-06, 8.102e-06, 0.000675429, 0.000675429, 0.003466985, 0.003466985, 5.8127e-05, 0.011884749, 0.01007& +&4804, 0.010074804, 0.011480485, 0.012041264, 0.011480485, 0.012041264, 0.004028001, 0.004028001, 0.011844039, 0.01184403& +&9, 0.001849066, 0.001849066, 0.004479493, 0.009378139, 0.004479493, 0.009378139, 0.003169994, 0.003169994, 0.00659515, 0& +&.012181121, 0.00659515, 0.012181121, 0.0084532, 0.0084532, 0.007317789, 0.012099072, 0.010516562, 4.9263e-05, 4.9263e-05& +&, 0.001431538, 0.001431538, 0.011307076, 0.011307076, -0.000296686, 0.000297508, 8.4338e-05, 8.4338e-05, 1.02e-07, 1.02e& +&-07, 0.000779818, 0.000323955, 0.000779818, 0.000323955, -4.3395e-05, 0.000271955, -4.3395e-05, 0.000271955, 0.000636023& +&, 0.000636023, 0.000187643, 0.000187643, 0.000521806, 4.6939e-05, 0.000521806, 4.6939e-05, 0.000206827, 0.000206827, 0.0& +&00877285, 0.000322242, 0.000877285, 0.000322242, 0.00025158, 0.00025158, 0.001198617, 0.000425575, 0.000768092, -2.5e-07& +&, -2.5e-07, 6.4281e-05, 6.4281e-05, 6.477e-05, 6.477e-05, 0.000599381, 0.000599381 /) +real(wp), parameter, dimension(483) :: spot_methylformamide_xtb = (/ -0.13370263, -0.130387566, -0.102088463, -0.1020884& +&63, -0.138480921, -0.090709416, -0.093120305, -0.138480921, -0.090709416, -0.093120305, -0.11685599, -0.102087587, -0.10& +&0562946, -0.081890981, -0.11685599, -0.102087587, -0.100562946, -0.081890981, -0.135801798, -0.122301678, -0.135801798, & +&-0.122301678, -0.137960598, -0.126872224, -0.137960598, -0.126872224, -0.143198122, -0.075498487, -0.089661706, -0.14319& +&8122, -0.075498487, -0.089661706, -0.132460712, -0.071192536, -0.117761686, -0.132460712, -0.071192536, -0.117761686, -0& +&.131594531, -0.116059926, -0.131594531, -0.116059926, -0.129672256, -0.099131033, -0.09730382, -0.129672256, -0.09913103& +&3, -0.09730382, -0.139076285, -0.108592775, -0.139076285, -0.108592775, -0.140067672, -0.114096942, -0.140067672, -0.114& +&096942, -0.141907747, -0.102457155, -0.142864252, -0.111597016, -0.119706146, -0.076250944, -0.119706146, -0.076250944, & +&-0.130788642, -0.130788642, -0.119530797, -0.119530797, -0.128392044, -0.128392044, 0.107345981, 0.022552358, 0.02255235& +&8, 0.041958805, 0.086863289, 0.041958805, 0.086863289, 0.000744465, 0.028128378, 0.02276204, 0.04086231, 0.000744465, 0.& +&028128378, 0.02276204, 0.04086231, 0.090008231, 0.115942261, 0.090008231, 0.115942261, 0.087140868, 0.087140868, 0.10948& +&6518, 0.109486518, 0.072062774, 0.072062774, -0.039601375, 0.05763966, 0.076617362, -0.039601375, 0.05763966, 0.07661736& +&2, -0.039397583, 0.049540212, 0.029043588, 0.062457954, -0.039397583, 0.049540212, 0.029043588, 0.062457954, 0.066809416& +&, 0.107611362, 0.066809416, 0.107611362, 0.088048631, 0.088048631, 0.071959475, 0.126081496, 0.097435836, -0.006931251, & +&0.053800954, -0.006931251, 0.053800954, 0.087304006, 0.087304006, 0.002595534, 0.048908011, 0.002595534, 0.048908011, 0.& +&087275038, 0.087275038, 0.060427718, 0.021181653, 0.035055289, 0.035055289, -0.032594891, 0.046082436, 0.072189613, -0.0& +&32594891, 0.046082436, 0.072189613, 0.017257763, 0.04277205, 0.027158392, 0.051031853, 0.017257763, 0.04277205, 0.027158& +&392, 0.051031853, 0.013044986, 0.02682643, 0.013044986, 0.02682643, 0.057679293, 0.063990655, 0.057679293, 0.063990655, & +&-0.056263349, 0.043133847, 0.075499387, -0.056263349, 0.043133847, 0.075499387, -0.050823345, 0.061685928, 0.070163083, & +&-0.050823345, 0.061685928, 0.070163083, 0.007688782, 0.031468672, 0.072116119, 0.007688782, 0.031468672, 0.072116119, -0& +&.006015093, 0.047506516, 0.022173539, 0.065022263, -0.006015093, 0.047506516, 0.022173539, 0.065022263, -0.005095296, 0.& +&034423795, 0.089156028, -0.005095296, 0.034423795, 0.089156028, -0.116264788, 0.053937253, 0.068882649, -0.116264788, 0.& +&053937253, 0.068882649, -0.010646969, 0.035094857, 0.095713246, 0.049984084, 0.068082144, -0.005568531, 0.062951054, -0.& +&005568531, 0.062951054, 0.065012037, 0.065012037, 0.024499791, 0.05017175, 0.024499791, 0.05017175, 0.02009483, 0.020094& +&83, -0.096805264, 0.054481988, -0.019210422, -0.019210422, -0.175251267, -0.007452264, -0.175251267, -0.007452264, -0.04& +&9190327, -0.021051128, -0.01627017, 0.006224739, -0.049190327, -0.021051128, -0.01627017, 0.006224739, -0.120761209, 0.0& +&39052912, 0.070708239, -0.120761209, 0.039052912, 0.070708239, -0.130144069, -0.066394185, -0.130144069, -0.066394185, -& +&0.003506889, -0.003506889, -0.100722702, -0.04390989, -0.100722702, -0.04390989, -0.136251412, -0.069324411, 0.017418931& +&, 0.046121138, -0.136251412, -0.069324411, 0.017418931, 0.046121138, -0.09832743, -0.019831856, -0.012067355, 0.03749375& +&8, -0.09832743, -0.019831856, -0.012067355, 0.037493758, -0.050932508, 0.018727631, 0.089164439, -0.050932508, 0.0187276& +&31, 0.089164439, -0.166281942, -0.034886554, -0.166281942, -0.034886554, 0.019344498, -0.029825727, -0.051665817, 0.0146& +&95504, -0.051665817, 0.014695504, -0.084613684, -0.084613684, -0.066941254, 0.014934724, -0.066941254, 0.014934724, -0.1& +&45160938, 0.043897036, -0.145160938, 0.043897036, 0.073138643, 0.055823229, 0.060144225, 0.071920824, 0.051293691, 0.056& +&531197, 0.055598317, 0.060342341, 0.058468194, 0.069104092, 0.072544056, 0.074118971, 0.07779635, 0.063567576, 0.0785563& +&41, 0.069343962, 0.085807189, 0.062709739, 0.066695725, 0.04881332, 0.055077955, 0.067353106, 0.071051566, 0.045971834, & +&0.057943956, 0.056213972, 0.06588345, 0.05867804, 0.078717297, 0.064671189, 0.072176973, 0.063599811, 0.086786261, 0.068& +&628397, 0.078383093, 0.047709428, 0.061641231, 0.067382413, 0.052324376, 0.06330306, 0.053328645, 0.078037597, 0.0731386& +&43, 0.055823229, 0.060144225, 0.071920824, 0.051293691, 0.056531197, 0.055598317, 0.060342341, 0.058468194, 0.074118971,& +& 0.07779635, 0.069104092, 0.072544056, 0.069343962, 0.085807189, 0.063567576, 0.078556341, 0.062709739, 0.066695725, 0.0& +&4881332, 0.055077955, 0.067353106, 0.071051566, 0.045971834, 0.057943956, 0.056213972, 0.06588345, 0.05867804, 0.0787172& +&97, 0.064671189, 0.072176973, 0.063599811, 0.086786261, 0.068628397, 0.078383093, 0.047709428, 0.061641231, 0.067382413,& +& 0.052324376, 0.06330306, 0.053328645, 0.078037597, 0.010649821, -0.028495979, -0.028495979, 0.003261937, 0.003261937, 0& +&.001561318, 0.018879393, 0.001561318, 0.018879393, -0.108124362, -0.108124362, -0.038485345, 0.041581933, -0.038485345, & +&0.041581933, -0.04853054, -0.04853054, -1.727e-06, 0.02281143, -1.727e-06, 0.02281143, -0.013492382, -0.013492382, -0.01& +&1507904, 0.028629568, -0.011507904, 0.028629568, -0.0651606, -0.0651606, -0.017163824, 0.030997026, -0.070721288, -0.024& +&586648, -0.024586648, 0.013777943, 0.013777943, 0.011206629, 0.011206629, 0.127318941, 0.124012971, 0.124864852, 0.12486& +&4852, 0.122514172, 0.124947896, 0.122514172, 0.124947896, 0.127631095, 0.127631095, 0.127276156, 0.127276156, 0.12296546& +&1, 0.122965461, 0.11815441, 0.12191321, 0.11815441, 0.12191321, 0.120209176, 0.120209176, 0.119769384, 0.125365044, 0.11& +&9769384, 0.125365044, 0.126793142, 0.126793142, 0.120530475, 0.126664252, 0.128079923, 0.124852254, 0.124852254, 0.11625& +&2165, 0.116252165, 0.122469799, 0.122469799, -0.028211631, 0.037311877, 0.008753404, 0.008753404, 0.012376584, 0.0123765& +&84, 0.02952965, 0.045529271, 0.02952965, 0.045529271, -0.040721553, -0.016896375, -0.040721553, -0.016896375, 0.00821775& +&4, 0.008217754, -0.006586512, -0.006586512, 0.023572011, 0.043155641, 0.023572011, 0.043155641, 0.009988411, 0.009988411& +&, 0.020008847, 0.056409362, 0.020008847, 0.056409362, -0.004248375, -0.004248375, 0.01837422, 0.063361625, -0.002915769,& +& -0.008090978, -0.008090978, -0.023929712, -0.023929712, 0.028377529, 0.028377529, 0.03549437, 0.03549437 /) diff --git a/DB/xtb/nitrobenzene.fh b/DB/xtb/nitrobenzene.fh new file mode 100644 index 0000000..428736c --- /dev/null +++ b/DB/xtb/nitrobenzene.fh @@ -0,0 +1,502 @@ +!>COSMO file for nitrobenzene from xtb +real(wp), parameter :: area_nitrobenzene_xtb = 294.3904202886254, volume_nitrobenzene_xtb = 0, energy_nitrobenzene_xtb =& +& -26.3549056246 +integer, parameter, dimension(14) :: aid_nitrobenzene_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14 /) +real(wp), parameter, dimension(14,3) :: axyz_nitrobenzene_xtb = reshape(btoa*(/ [2.04492381208773, 0.0, 5.47621062833933& +&], [-2.04492381208773, 0.0, 5.47621062833933], [0.0, 0.0, 4.37838353797541], [0.0, 0.0, 1.60713310610195], [2.3062893274& +&5577, 0.0, 0.34280193202446], [-2.30628932745577, 0.0, 0.34280193202446], [2.28688462746316, 0.0, -2.28117263081723], [-& +&2.28688462746316, 0.0, -2.28117263081723], [0.0, 0.0, -3.59055965445815], [4.06412483359122, 0.0, 1.39186888151705], [-4& +&.06412483359122, 0.0, 1.39186888151705], [4.06352106823758, 0.0, -3.30602115378696], [-4.06352106823758, 0.0, -3.3060211& +&5378696], [0.0, 0.0, -5.64259378298861] /), shape(axyz_nitrobenzene_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(14) :: aelement_nitrobenzene_xtb = (/ 'o', 'o', 'n', 'c', 'c', 'c', 'c', 'c', 'c'& +&, 'h', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(695) :: sid_nitrobenzene_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& +& 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& +& 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,& +& 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3,& +& 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3,& +& 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5,& +& 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5,& +& 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6,& +& 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7,& +& 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7,& +& 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8,& +& 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9,& +& 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9,& +& 9, 9, 9, 9, 9, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, & +&10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, & +&11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, & +&12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 13, 13, 13, & +&13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, & +&13, 13, 13, 13, 13, 13, 13, 13, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, & +&14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14 /) +real(wp), parameter, dimension(695,3) :: sxyz_nitrobenzene_xtb = reshape(btoa*(/ [5.506105456, 0.0, 5.476210628], [2.044& +&923812, 3.461181644, 5.476210628], [2.044923812, -3.461181644, 5.476210628], [2.044923812, 0.0, 8.937392272], [4.0432379& +&66, 1.998314154, 7.474524782], [0.046609658, 1.998314154, 7.474524782], [4.043237966, -1.998314154, 7.474524782], [0.046& +&609658, -1.998314154, 7.474524782], [4.043237966, 1.998314154, 3.477896474], [4.043237966, -1.998314154, 3.477896474], [& +&2.685642651, 0.640718839, 8.816680223], [1.404204973, 0.640718839, 8.816680223], [2.685642651, -0.640718839, 8.816680223& +&], [1.404204973, -0.640718839, 8.816680223], [2.685642651, 3.340469595, 6.116929467], [1.404204973, 3.340469595, 6.11692& +&9467], [2.685642651, -3.340469595, 6.116929467], [1.404204973, -3.340469595, 6.116929467], [2.685642651, 3.340469595, 4.& +&835491789], [1.404204973, 3.340469595, 4.835491789], [2.685642651, -3.340469595, 4.835491789], [1.404204973, -3.34046959& +&5, 4.835491789], [5.385393407, 0.640718839, 6.116929467], [5.385393407, -0.640718839, 6.116929467], [5.385393407, 0.6407& +&18839, 4.835491789], [5.385393407, -0.640718839, 4.835491789], [4.434596471, 2.389672659, 6.223678043], [4.434596471, -2& +&.389672659, 6.223678043], [4.434596471, 2.389672659, 4.728743214], [4.434596471, -2.389672659, 4.728743214], [4.43459647& +&1, 0.747467414, 7.865883288], [4.434596471, -0.747467414, 7.865883288], [2.792391227, 2.389672659, 7.865883288], [1.2974& +&56398, 2.389672659, 7.865883288], [2.792391227, -2.389672659, 7.865883288], [1.297456398, -2.389672659, 7.865883288], [3& +&.414476953, 1.369553141, 8.344734075], [0.675370671, 1.369553141, 8.344734075], [3.414476953, -1.369553141, 8.344734075]& +&, [0.675370671, -1.369553141, 8.344734075], [3.414476953, 2.868523446, 6.845763769], [0.675370671, 2.868523446, 6.845763& +&769], [3.414476953, -2.868523446, 6.845763769], [0.675370671, -2.868523446, 6.845763769], [3.414476953, 2.868523446, 4.1& +&06657487], [3.414476953, -2.868523446, 4.106657487], [4.913447258, 1.369553141, 6.845763769], [4.913447258, -1.369553141& +&, 6.845763769], [4.913447258, 1.369553141, 4.106657487], [4.913447258, -1.369553141, 4.106657487], [3.700645914, 3.03946& +&7502, 5.476210628], [3.700645914, -3.039467502, 5.476210628], [5.084391314, 1.655722102, 5.476210628], [5.084391314, -1.& +&655722102, 5.476210628], [3.700645914, 0.0, 8.51567813], [0.38920171, 0.0, 8.51567813], [5.084391314, 0.0, 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-5.200914543], [-4.968222473, -0.904701405, -5.200914543], & +&[-4.968222473, 1.894893389, -4.210722559], [-4.968222473, -1.894893389, -4.210722559], [-5.958414457, 0.904701405, -2.40& +&1319749], [-5.958414457, -0.904701405, -2.401319749], [-5.958414457, 0.904701405, -4.210722559], [-5.958414457, -0.90470& +&1405, -4.210722559], [-5.157260381, 2.007815862, -3.306021154], [-5.157260381, -2.007815862, -3.306021154], [-6.07133693& +&, 1.093739313, -3.306021154], [-6.07133693, -1.093739313, -3.306021154], [-5.157260381, 0.0, -5.313837015], [-6.07133693& +&, 0.0, -2.212281841], [-6.07133693, 0.0, -4.399760467], [-4.063521068, 1.093739313, -5.313837015], [-4.063521068, -1.093& +&739313, -5.313837015], [-4.063521068, 2.007815862, -4.399760467], [-4.063521068, -2.007815862, -4.399760467], [0.0, 0.0,& +& -7.928986186], [1.320049269, 1.320049269, -6.962643052], [-1.320049269, 1.320049269, -6.962643052], [1.320049269, -1.32& +&0049269, -6.962643052], [-1.320049269, -1.320049269, -6.962643052], [0.423246982, 0.423246982, -7.849246045], [-0.423246& +&982, 0.423246982, -7.849246045], [0.423246982, -0.423246982, -7.849246045], [-0.423246982, -0.423246982, -7.849246045], & +&[1.57857344, 0.493763111, -7.221167223], [-1.57857344, 0.493763111, -7.221167223], [1.57857344, -0.493763111, -7.2211672& +&23], [-1.57857344, -0.493763111, -7.221167223], [0.493763111, 1.57857344, -7.221167223], [-0.493763111, 1.57857344, -7.2& +&21167223], [0.493763111, -1.57857344, -7.221167223], [-0.493763111, -1.57857344, -7.221167223], [0.904701405, 0.90470140& +&5, -7.537487172], [-0.904701405, 0.904701405, -7.537487172], [0.904701405, -0.904701405, -7.537487172], [-0.904701405, -& +&0.904701405, -7.537487172], [0.904701405, 1.894893389, -6.547295188], [-0.904701405, 1.894893389, -6.547295188], [0.9047& +&01405, -1.894893389, -6.547295188], [-0.904701405, -1.894893389, -6.547295188], [1.894893389, 0.904701405, -6.547295188]& +&, [-1.894893389, 0.904701405, -6.547295188], [1.894893389, -0.904701405, -6.547295188], [-1.894893389, -0.904701405, -6.& +&547295188], [1.093739313, 0.0, -7.650409645], [-1.093739313, 0.0, -7.650409645], [2.007815862, 0.0, -6.736333096], [-2.0& +&07815862, 0.0, -6.736333096], [0.0, 1.093739313, -7.650409645], [0.0, -1.093739313, -7.650409645], [0.0, 2.007815862, -6& +&.736333096], [0.0, -2.007815862, -6.736333096] /), shape(sxyz_nitrobenzene_xtb),order=(/2,1/)) +real(wp), parameter, dimension(695) :: sarea_nitrobenzene_xtb = (/ 0.161385165, 0.161385165, 0.161385165, 0.161385165, 0& +&.412866318, 0.412866318, 0.412866318, 0.412866318, 0.412866318, 0.412866318, 0.346175271, 0.346175271, 0.346175271, 0.34& +&6175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.34617& +&5271, 0.346175271, 0.346175271, 0.346175271, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.41915084& +&7, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, & +&0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.4& +&08703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.4087& +&03771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.161385165, 0.161385165, 0.161385165, 0.161385165, 0.4128663& +&18, 0.412866318, 0.412866318, 0.412866318, 0.412866318, 0.412866318, 0.346175271, 0.346175271, 0.346175271, 0.346175271,& +& 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.& +&346175271, 0.346175271, 0.346175271, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419& +&150847, 0.419150847, 0.419150847, 0.419150847, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508& +&178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.408703771& +&, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0& +&.408703771, 0.408703771, 0.408703771, 0.408703771, 0.236199696, 0.236199696, 0.236199696, 0.604261852, 0.604261852, 0.60& +&4261852, 0.604261852, 0.506654336, 0.506654336, 0.506654336, 0.506654336, 0.506654336, 0.506654336, 0.506654336, 0.50665& +&4336, 0.506654336, 0.506654336, 0.506654336, 0.506654336, 0.613459747, 0.613459747, 0.613459747, 0.613459747, 0.61345974& +&7, 0.613459747, 0.613459747, 0.613459747, 0.613459747, 0.613459747, 0.613459747, 0.613459747, 0.592029067, 0.592029067, & +&0.592029067, 0.592029067, 0.592029067, 0.592029067, 0.592029067, 0.592029067, 0.592029067, 0.592029067, 0.592029067, 0.5& +&92029067, 0.598169642, 0.598169642, 0.598169642, 0.598169642, 0.598169642, 0.598169642, 0.598169642, 0.598169642, 0.5981& +&69642, 0.598169642, 0.598169642, 0.598169642, 0.598169642, 0.598169642, 0.241185721, 0.241185721, 0.517349488, 0.5173494& +&88, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.626409493, 0.626409493, 0.626409493,& +& 0.626409493, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.& +&610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.241185721, 0.241& +&185721, 0.241185721, 0.617017436, 0.617017436, 0.617017436, 0.617017436, 0.517349488, 0.517349488, 0.517349488, 0.517349& +&488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.626409493& +&, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.604526425, 0.604526425, 0& +&.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.60& +&4526425, 0.604526425, 0.604526425, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.61079& +&6623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.241185721, 0.241185721, 0.241185721, 0.61701743& +&6, 0.617017436, 0.617017436, 0.617017436, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, & +&0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.626409493, 0.626409493, 0.626409493, 0.6& +&26409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.6045& +&26425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.6045264& +&25, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623,& +& 0.610796623, 0.610796623, 0.610796623, 0.241185721, 0.241185721, 0.241185721, 0.241185721, 0.617017436, 0.617017436, 0.& +&617017436, 0.617017436, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517& 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+&26409493, 0.626409493, 0.626409493, 0.626409493, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.6045& +&26425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.6107966& +&23, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623,& +& 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.241185721, 0.241185721, 0.241185721, 0.617017436, 0.& +&617017436, 0.617017436, 0.617017436, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517& +&349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.626409493, 0.626409493, 0.626409493, 0.626409& +&493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.604526425& +&, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0& +&.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.610796623, 0.610796623, 0.610796623, 0.61& +&0796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.61079& +&6623, 0.610796623, 0.070423299, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.15105976& +&1, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, & +&0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.1& +&76514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.1783& +&45189, 0.070423299, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.1510597& +&61, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957,& +& 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.& +&178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070& +&423299, 0.070423299, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059& +&761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957& +&, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0& +&.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.17& +&8345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.070423299, 0.180161591, 0.180161591, 0.151059761, 0.15105& +&9761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.18290395& +&7, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, & +&0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.1& +&78345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.1801& +&61591, 0.180161591, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.1829039& +&57, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367,& +& 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.& +&178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189 /) +real(wp), parameter, dimension(695) :: su_nitrobenzene_xtb = (/ -0.008863535, -0.008726706, -0.008726706, -0.008080936, & +&-0.008471274, -0.003718652, -0.008471274, -0.003718652, -0.006717811, -0.006717811, -0.007862775, -0.009276075, -0.00786& +&2775, -0.009276075, -0.007262423, -0.009615136, -0.007262423, -0.009615136, -0.008012417, -0.002765524, -0.008012417, -0& +&.002765524, -0.008518054, -0.008518054, -0.008025949, -0.008025949, -0.008128191, -0.008128191, -0.006863071, -0.0068630& +&71, -0.008559317, -0.008559317, -0.007454538, -0.009036482, -0.007454538, -0.009036482, -0.008364115, -0.01083564, -0.00& +&8364115, -0.01083564, -0.007513602, -0.007677655, -0.007513602, -0.007677655, -0.007702065, -0.007702065, -0.00826514, -& +&0.00826514, -0.006291032, -0.006291032, -0.007194107, -0.007194107, -0.008023311, -0.008023311, -0.008901825, -0.0124287& +&49, -0.007788527, -0.006412831, -0.007661089, -0.007661089, -0.007928928, -0.007928928, -0.003663216, -0.003663216, -0.0& +&08863535, -0.008726706, -0.008726706, -0.008080936, -0.003718652, -0.008471274, -0.003718652, -0.008471274, -0.006717811& +&, -0.006717811, -0.009276075, -0.007862775, -0.009276075, -0.007862775, -0.009615136, -0.007262423, -0.009615136, -0.007& +&262423, -0.002765524, -0.008012417, -0.002765524, -0.008012417, -0.008518054, -0.008518054, -0.008025949, -0.008025949, & +&-0.008128191, -0.008128191, -0.006863071, -0.006863071, -0.008559317, -0.008559317, -0.009036482, -0.007454538, -0.00903& +&6482, -0.007454538, -0.01083564, -0.008364115, -0.01083564, -0.008364115, -0.007677655, -0.007513602, -0.007677655, -0.0& +&07513602, -0.007702065, -0.007702065, -0.00826514, -0.00826514, -0.006291032, -0.006291032, -0.007194107, -0.007194107, & +&-0.008023311, -0.008023311, -0.012428749, -0.008901825, -0.007788527, -0.006412831, -0.007661089, -0.007661089, -0.00792& +&8928, -0.007928928, -0.003663216, -0.003663216, 0.001946414, 0.001946414, 0.002232796, 2.09e-07, 2.09e-07, 2.09e-07, 2.0& +&9e-07, 0.002379391, 0.002379391, 0.002379391, 0.002379391, 0.001243967, 0.001243967, 0.001243967, 0.001243967, 0.0031258& +&48, 0.003125848, 0.003125848, 0.003125848, 0.001343787, 0.001343787, 0.001343787, 0.001343787, 0.004293468, 0.004293468,& +& 0.004293468, 0.004293468, 0.001110329, 0.001110329, 0.001110329, 0.001110329, 0.000311819, 0.000311819, 0.000311819, 0.& +&000311819, 0.002915561, 0.002915561, 0.002915561, 0.002915561, 0.003851421, 0.003851421, 0.003851421, 0.003851421, 0.002& +&355436, 0.002355436, 0.002355436, 0.002355436, 1.0499e-05, 1.0499e-05, 1.0499e-05, 1.0499e-05, 0.000126712, 0.000126712,& +& 0.000255169, 0.000255169, 0.002192305, 0.002192305, 0.002366525, 0.002366525, 0.001400475, 0.001400475, 0.001400475, 0.& +&001400475, 0.001867824, 0.001867824, 0.001867824, 0.001867824, 0.000131304, 0.000131304, 0.000131304, 0.000131304, -0.00& +&0637866, -0.000637866, -0.000637866, -0.000637866, 7.6057e-05, 7.6057e-05, 7.6057e-05, 7.6057e-05, 0.000972491, 0.000972& +&491, 0.000972491, 0.000972491, -0.000726184, -0.000726184, 0.000826047, 0.000826047, 0.002531299, 0.001369169, 0.0013691& +&69, 0.002238825, 0.002238825, 1.2646e-05, 1.2646e-05, 0.001404834, 0.001636972, 0.001404834, 0.001636972, 0.001014511, 0& +&.001085263, 0.001014511, 0.001085263, 0.001916574, 0.001916574, 0.00263533, 0.00263533, 0.002481433, 0.002481433, 0.0014& +&8036, 0.00148036, 0.001062373, 0.001062373, 0.000466585, 0.000466585, 0.000384849, 0.000384849, 0.001812329, 0.000116932& +&, 0.001812329, 0.000116932, 0.000889445, 0.000538109, 0.000889445, 0.000538109, 0.001967353, 0.001967353, 0.001611343, 0& +&.001611343, 0.001395696, 0.000995326, 0.001395696, 0.000995326, 0.002438014, 0.002438014, 0.000406414, 0.000831863, 0.00& +&0766696, 0.000766696, 0.000304417, 0.000304417, 0.002531299, 0.001369169, 0.001369169, 0.002238825, 0.002238825, 1.2646e& +&-05, 1.2646e-05, 0.001636972, 0.001404834, 0.001636972, 0.001404834, 0.001085263, 0.001014511, 0.001085263, 0.001014511,& +& 0.001916574, 0.001916574, 0.00263533, 0.00263533, 0.002481433, 0.002481433, 0.00148036, 0.00148036, 0.001062373, 0.0010& +&62373, 0.000466585, 0.000466585, 0.000384849, 0.000384849, 0.000116932, 0.001812329, 0.000116932, 0.001812329, 0.0005381& +&09, 0.000889445, 0.000538109, 0.000889445, 0.001967353, 0.001967353, 0.001611343, 0.001611343, 0.000995326, 0.001395696,& +& 0.000995326, 0.001395696, 0.002438014, 0.002438014, 0.000406414, 0.000831863, 0.000766696, 0.000766696, 0.000304417, 0.& +&000304417, 0.002374445, 0.001081428, 0.001081428, 0.000526906, 4.134e-06, 4.134e-06, 0.002554536, 0.002554536, 0.0024166& +&52, 0.002416652, 0.000922676, 0.000880739, 0.000922676, 0.000880739, 0.001203511, 0.000904301, 0.001203511, 0.000904301,& +& 0.002517527, 0.002517527, 0.001892507, 0.001892507, 0.001527209, 0.001527209, 0.002373358, 0.002373358, 0.001787449, 0.& +&001787449, 0.00175925, 0.00012223, 0.00175925, 0.00012223, 0.002650575, 0.002650575, 0.000705301, 0.000508118, 0.0007053& +&01, 0.000508118, 0.001844303, 6.1773e-05, 0.001844303, 6.1773e-05, 0.001555934, 0.001555934, 0.002014035, 0.002014035, 0& +&.001391636, 0.000503759, 0.001391636, 0.000503759, 0.002431318, 0.002431318, 0.002547091, 0.000657261, 0.000796533, 0.00& +&1141453, 0.001141453, 0.000285733, 0.000285733, 0.000886929, 0.000886929, 0.002374445, 0.001081428, 0.001081428, 0.00052& +&6906, 4.134e-06, 4.134e-06, 0.002554536, 0.002554536, 0.002416652, 0.002416652, 0.000880739, 0.000922676, 0.000880739, 0& +&.000922676, 0.000904301, 0.001203511, 0.000904301, 0.001203511, 0.002517527, 0.002517527, 0.001892507, 0.001892507, 0.00& +&1527209, 0.001527209, 0.002373358, 0.002373358, 0.001787449, 0.001787449, 0.00012223, 0.00175925, 0.00012223, 0.00175925& +&, 0.002650575, 0.002650575, 0.000508118, 0.000705301, 0.000508118, 0.000705301, 6.1773e-05, 0.001844303, 6.1773e-05, 0.0& +&01844303, 0.001555934, 0.001555934, 0.002014035, 0.002014035, 0.000503759, 0.001391636, 0.000503759, 0.001391636, 0.0024& +&31318, 0.002431318, 0.002547091, 0.000657261, 0.000796533, 0.001141453, 0.001141453, 0.000285733, 0.000285733, 0.0008869& +&29, 0.000886929, 0.001117784, 0.001117784, 0.000941266, 0.002070666, 0.002070666, 0.002070666, 0.002070666, 0.001602197,& +& 0.001602197, 0.001602197, 0.001602197, 0.000929769, 0.000929769, 0.000929769, 0.000929769, 0.001138554, 0.001138554, 0.& +&001138554, 0.001138554, 0.000399318, 0.000399318, 0.000399318, 0.000399318, 0.002480558, 0.002480558, 0.002480558, 0.002& +&480558, 0.002491614, 0.002491614, 0.002491614, 0.002491614, 0.002580172, 0.002580172, 0.002580172, 0.002580172, 5.0115e-& +&05, 5.0115e-05, 5.0115e-05, 5.0115e-05, 0.001377846, 0.001377846, 0.001377846, 0.001377846, 0.00025115, 0.00025115, 0.00& +&025115, 0.00025115, 0.000684878, 0.000684878, 0.000684878, 0.000684878, 0.002388796, 0.002388796, 0.00024709, 0.00024709& +&, 0.00246883, 0.00246883, 0.000683097, 0.000683097, 0.001801786, 0.001801786, 0.004114148, 0.003854707, 0.003854707, 0.0& +&00713489, 0.000713489, 8.633e-06, 8.633e-06, 0.004193452, 0.004193452, 0.003950138, 0.003950138, 0.003650617, 0.00365061& +&7, 0.001512828, 0.001512828, 0.004130182, 0.004130182, 0.001599581, 0.001599581, 0.002904427, 0.002904427, 0.002163495, & +&0.002163495, 0.004258769, 0.004258769, 0.001901459, 0.001901459, 0.000723333, 0.000723333, 0.004119713, 0.004119713, 0.0& +&03254731, 0.004449124, 0.001762088, 3.228e-06, 3.228e-06, 0.004114148, 0.003854707, 0.003854707, 0.000713489, 0.00071348& +&9, 8.633e-06, 8.633e-06, 0.004193452, 0.004193452, 0.003950138, 0.003950138, 0.003650617, 0.003650617, 0.001512828, 0.00& +&1512828, 0.004130182, 0.004130182, 0.001599581, 0.001599581, 0.002904427, 0.002904427, 0.002163495, 0.002163495, 0.00425& +&8769, 0.004258769, 0.001901459, 0.001901459, 0.000723333, 0.000723333, 0.004119713, 0.004119713, 0.003254731, 0.00444912& +&4, 0.001762088, 3.228e-06, 3.228e-06, 0.004251504, 0.001701281, 0.004219849, 0.004219849, 0.003307825, 0.000115198, 0.00& +&3307825, 0.000115198, 9.37e-06, 9.37e-06, 0.004042402, 0.004042402, 0.004332156, 0.004332156, 0.00163999, 0.00163999, 0.& +&003759762, 0.003759762, 0.004350747, 0.004350747, 0.002084888, 0.002084888, 0.004140633, 0.004140633, 0.002149212, 0.002& +&149212, 0.002043235, 0.002043235, 0.004399019, 0.004399019, 0.000787754, 0.000787754, 0.004218802, 0.004218802, 0.004255& +&297, 0.001955922, 0.004365551, 0.001034885, 0.001034885, 2.341e-06, 2.341e-06, 0.004251504, 0.001701281, 0.004219849, 0.& +&004219849, 0.000115198, 0.003307825, 0.000115198, 0.003307825, 9.37e-06, 9.37e-06, 0.004042402, 0.004042402, 0.004332156& +&, 0.004332156, 0.00163999, 0.00163999, 0.003759762, 0.003759762, 0.004350747, 0.004350747, 0.002084888, 0.002084888, 0.0& +&04140633, 0.004140633, 0.002149212, 0.002149212, 0.002043235, 0.002043235, 0.004399019, 0.004399019, 0.000787754, 0.0007& +&87754, 0.004218802, 0.004218802, 0.004255297, 0.001955922, 0.004365551, 0.001034885, 0.001034885, 2.341e-06, 2.341e-06, & +&0.004610493, 0.002847971, 0.002847971, 0.002847971, 0.002847971, 0.004557395, 0.004557395, 0.004557395, 0.004557395, 0.0& +&0398117, 0.00398117, 0.00398117, 0.00398117, 0.003856196, 0.003856196, 0.003856196, 0.003856196, 0.004483176, 0.00448317& +&6, 0.004483176, 0.004483176, 0.000687268, 0.000687268, 0.000687268, 0.000687268, 0.00070121, 0.00070121, 0.00070121, 0.0& +&0070121, 0.004451383, 0.004451383, 0.001613116, 0.001613116, 0.004531992, 0.004531992, 0.001538831, 0.001538831 /) +real(wp), parameter, dimension(695) :: spot_nitrobenzene_xtb = (/ -0.087491723, -0.073219258, -0.073219258, -0.127496109& +&, -0.109890851, -0.128213729, -0.109890851, -0.128213729, -0.037220871, -0.037220871, -0.12413303, -0.13002743, -0.12413& +&303, -0.13002743, -0.088618836, -0.083514532, -0.088618836, -0.083514532, -0.064580546, -0.050731346, -0.064580546, -0.0& +&50731346, -0.096501533, -0.096501533, -0.075774495, -0.075774495, -0.095928486, -0.095928486, -0.072184726, -0.072184726& +&, -0.114366751, -0.114366751, -0.113272393, -0.116718867, -0.113272393, -0.116718867, -0.118538209, -0.131688562, -0.118& +&538209, -0.131688562, -0.101386618, -0.101069512, -0.101386618, -0.101069512, -0.053628444, -0.053628444, -0.104433045, & +&-0.104433045, -0.057822389, -0.057822389, -0.082630939, -0.082630939, -0.086872043, -0.086872043, -0.120230039, -0.14090& +&6662, -0.107802644, -0.046674239, -0.122405428, -0.122405428, -0.10321591, -0.10321591, -0.029740601, -0.029740601, -0.0& +&87491723, -0.073219258, -0.073219258, -0.127496109, -0.128213729, -0.109890851, -0.128213729, -0.109890851, -0.037220871& +&, -0.037220871, -0.13002743, -0.12413303, -0.13002743, -0.12413303, -0.083514532, -0.088618836, -0.083514532, -0.0886188& +&36, -0.050731346, -0.064580546, -0.050731346, -0.064580546, -0.096501533, -0.096501533, -0.075774495, -0.075774495, -0.0& +&95928486, -0.095928486, -0.072184726, -0.072184726, -0.114366751, -0.114366751, -0.116718867, -0.113272393, -0.116718867& +&, -0.113272393, -0.131688562, -0.118538209, -0.131688562, -0.118538209, -0.101069512, -0.101386618, -0.101069512, -0.101& +&386618, -0.053628444, -0.053628444, -0.104433045, -0.104433045, -0.057822389, -0.057822389, -0.082630939, -0.082630939, & +&-0.086872043, -0.086872043, -0.140906662, -0.120230039, -0.107802644, -0.046674239, -0.122405428, -0.122405428, -0.10321& +&591, -0.10321591, -0.029740601, -0.029740601, -0.024875851, -0.024875851, -0.13822504, -0.139658686, -0.139658686, -0.13& +&9658686, -0.139658686, -0.141247237, -0.141247237, -0.141247237, -0.141247237, -0.04448378, -0.04448378, -0.04448378, -0& +&.04448378, -0.010206678, -0.010206678, -0.010206678, -0.010206678, -0.095414282, -0.095414282, -0.095414282, -0.09541428& +&2, -0.028592819, -0.028592819, -0.028592819, -0.028592819, -0.102979836, -0.102979836, -0.102979836, -0.102979836, -0.14& +&8077394, -0.148077394, -0.148077394, -0.148077394, -0.080104683, -0.080104683, -0.080104683, -0.080104683, 0.005080917, & +&0.005080917, 0.005080917, 0.005080917, -0.039854724, -0.039854724, -0.039854724, -0.039854724, -0.092608374, -0.09260837& +&4, -0.092608374, -0.092608374, -0.120174784, -0.120174784, -0.071237498, -0.071237498, 0.016609589, 0.016609589, 0.01798& +&3991, 0.017983991, 0.009602178, 0.009602178, 0.009602178, 0.009602178, 0.02556612, 0.02556612, 0.02556612, 0.02556612, 0& +&.002511013, 0.002511013, 0.002511013, 0.002511013, -0.007678817, -0.007678817, -0.007678817, -0.007678817, 0.036272308, & +&0.036272308, 0.036272308, 0.036272308, 0.018239666, 0.018239666, 0.018239666, 0.018239666, -0.005056059, -0.005056059, 0& +&.037238908, 0.037238908, 0.042680235, 0.026134214, 0.026134214, -0.004701299, -0.004701299, 0.061331563, 0.061331563, 0.& +&018438392, 0.021707118, 0.018438392, 0.021707118, 0.032540052, 0.033740707, 0.032540052, 0.033740707, 0.035607739, 0.035& +&607739, 0.047994187, 0.047994187, 0.022363417, 0.022363417, 0.039989098, 0.039989098, -0.015538114, -0.015538114, -0.022& +&133458, -0.022133458, -0.064476431, -0.064476431, 0.007945645, 0.022089169, 0.007945645, 0.022089169, 0.043174975, 0.043& +&960054, 0.043174975, 0.043960054, 0.019684729, 0.019684729, 0.055303014, 0.055303014, 0.027440872, 0.032841385, 0.027440& +&872, 0.032841385, 0.036814045, 0.036814045, 0.019479333, 0.067229401, 0.005317094, 0.005317094, 0.044329607, 0.044329607& +&, 0.042680235, 0.026134214, 0.026134214, -0.004701299, -0.004701299, 0.061331563, 0.061331563, 0.021707118, 0.018438392,& +& 0.021707118, 0.018438392, 0.033740707, 0.032540052, 0.033740707, 0.032540052, 0.035607739, 0.035607739, 0.047994187, 0.& +&047994187, 0.022363417, 0.022363417, 0.039989098, 0.039989098, -0.015538114, -0.015538114, -0.022133458, -0.022133458, -& +&0.064476431, -0.064476431, 0.022089169, 0.007945645, 0.022089169, 0.007945645, 0.043960054, 0.043174975, 0.043960054, 0.& +&043174975, 0.019684729, 0.019684729, 0.055303014, 0.055303014, 0.032841385, 0.027440872, 0.032841385, 0.027440872, 0.036& +&814045, 0.036814045, 0.019479333, 0.067229401, 0.005317094, 0.005317094, 0.044329607, 0.044329607, 0.061945958, 0.042575& +&368, 0.042575368, 0.090752179, 0.04398009, 0.04398009, 0.064186072, 0.064186072, 0.078686081, 0.078686081, 0.039360291, & +&0.0400155, 0.039360291, 0.0400155, 0.046713663, 0.047765579, 0.046713663, 0.047765579, 0.055909784, 0.055909784, 0.06712& +&0259, 0.067120259, 0.045659157, 0.045659157, 0.055012861, 0.055012861, 0.07543174, 0.07543174, 0.062522086, 0.06920635, & +&0.062522086, 0.06920635, 0.070806669, 0.070806669, 0.038212636, 0.040001342, 0.038212636, 0.040001342, 0.05386522, 0.058& +&253996, 0.05386522, 0.058253996, 0.050184123, 0.050184123, 0.068111068, 0.068111068, 0.045292914, 0.047456362, 0.0452929& +&14, 0.047456362, 0.055688869, 0.055688869, 0.075825613, 0.056628806, 0.077062948, 0.076243718, 0.076243718, 0.035228851,& +& 0.035228851, 0.055008609, 0.055008609, 0.061945958, 0.042575368, 0.042575368, 0.090752179, 0.04398009, 0.04398009, 0.06& +&4186072, 0.064186072, 0.078686081, 0.078686081, 0.0400155, 0.039360291, 0.0400155, 0.039360291, 0.047765579, 0.046713663& +&, 0.047765579, 0.046713663, 0.055909784, 0.055909784, 0.067120259, 0.067120259, 0.045659157, 0.045659157, 0.055012861, 0& +&.055012861, 0.07543174, 0.07543174, 0.06920635, 0.062522086, 0.06920635, 0.062522086, 0.070806669, 0.070806669, 0.040001& +&342, 0.038212636, 0.040001342, 0.038212636, 0.058253996, 0.05386522, 0.058253996, 0.05386522, 0.050184123, 0.050184123, & +&0.068111068, 0.068111068, 0.047456362, 0.045292914, 0.047456362, 0.045292914, 0.055688869, 0.055688869, 0.075825613, 0.0& +&56628806, 0.077062948, 0.076243718, 0.076243718, 0.035228851, 0.035228851, 0.055008609, 0.055008609, 0.048675494, 0.0486& +&75494, 0.088885639, 0.068718013, 0.068718013, 0.068718013, 0.068718013, 0.085256022, 0.085256022, 0.085256022, 0.0852560& +&22, 0.046767321, 0.046767321, 0.046767321, 0.046767321, 0.052444185, 0.052444185, 0.052444185, 0.052444185, 0.065111951,& +& 0.065111951, 0.065111951, 0.065111951, 0.077418004, 0.077418004, 0.077418004, 0.077418004, 0.066836477, 0.066836477, 0.& +&066836477, 0.066836477, 0.076074548, 0.076074548, 0.076074548, 0.076074548, 0.047516265, 0.047516265, 0.047516265, 0.047& +&516265, 0.05933531, 0.05933531, 0.05933531, 0.05933531, 0.080240595, 0.080240595, 0.080240595, 0.080240595, 0.053574863,& +& 0.053574863, 0.053574863, 0.053574863, 0.080963873, 0.080963873, 0.0893774, 0.0893774, 0.076817583, 0.076817583, 0.0435& +&29494, 0.043529494, 0.058631759, 0.058631759, 0.035729395, 0.006246776, 0.006246776, -0.047891834, -0.047891834, 0.02693& +&9694, 0.026939694, 0.028538006, 0.028538006, 0.042386776, 0.042386776, 0.026273734, 0.026273734, 0.043366655, 0.04336665& +&5, -0.000245882, -0.000245882, -0.007600703, -0.007600703, -0.018687642, -0.018687642, 0.016125568, 0.016125568, 0.01859& +&7971, 0.018597971, 0.050084054, 0.050084054, 0.03503954, 0.03503954, 0.035480678, 0.035480678, -0.022154025, 0.014787868& +&, 0.053293421, 0.009187067, 0.009187067, 0.035729395, 0.006246776, 0.006246776, -0.047891834, -0.047891834, 0.026939694,& +& 0.026939694, 0.028538006, 0.028538006, 0.042386776, 0.042386776, 0.026273734, 0.026273734, 0.043366655, 0.043366655, -0& +&.000245882, -0.000245882, -0.007600703, -0.007600703, -0.018687642, -0.018687642, 0.016125568, 0.016125568, 0.018597971,& +& 0.018597971, 0.050084054, 0.050084054, 0.03503954, 0.03503954, 0.035480678, 0.035480678, -0.022154025, 0.014787868, 0.0& +&53293421, 0.009187067, 0.009187067, 0.071788051, 0.087206114, 0.076293367, 0.076293367, 0.083520337, 0.09105232, 0.08352& +&0337, 0.09105232, 0.076951093, 0.076951093, 0.071738305, 0.071738305, 0.072363389, 0.072363389, 0.07272305, 0.07272305, & +&0.073799818, 0.073799818, 0.076112574, 0.076112574, 0.080453484, 0.080453484, 0.079615139, 0.079615139, 0.076596153, 0.0& +&76596153, 0.072449169, 0.072449169, 0.073782209, 0.073782209, 0.074143417, 0.074143417, 0.072265595, 0.072265595, 0.0791& +&46576, 0.072653791, 0.073864801, 0.085561363, 0.085561363, 0.081098502, 0.081098502, 0.071788051, 0.087206114, 0.0762933& +&67, 0.076293367, 0.09105232, 0.083520337, 0.09105232, 0.083520337, 0.076951093, 0.076951093, 0.071738305, 0.071738305, 0& +&.072363389, 0.072363389, 0.07272305, 0.07272305, 0.073799818, 0.073799818, 0.076112574, 0.076112574, 0.080453484, 0.0804& +&53484, 0.079615139, 0.079615139, 0.076596153, 0.076596153, 0.072449169, 0.072449169, 0.073782209, 0.073782209, 0.0741434& +&17, 0.074143417, 0.072265595, 0.072265595, 0.079146576, 0.072653791, 0.073864801, 0.085561363, 0.085561363, 0.081098502,& +& 0.081098502, 0.08526453, 0.088538117, 0.088538117, 0.088538117, 0.088538117, 0.085506935, 0.085506935, 0.085506935, 0.0& +&85506935, 0.088899481, 0.088899481, 0.088899481, 0.088899481, 0.086405274, 0.086405274, 0.086405274, 0.086405274, 0.0865& +&01787, 0.086501787, 0.086501787, 0.086501787, 0.088154261, 0.088154261, 0.088154261, 0.088154261, 0.092532335, 0.0925323& +&35, 0.092532335, 0.092532335, 0.086682553, 0.086682553, 0.09262461, 0.09262461, 0.085607103, 0.085607103, 0.086830173, 0& +&.086830173 /) diff --git a/DB/xtb/nitroethane.fh b/DB/xtb/nitroethane.fh new file mode 100644 index 0000000..54e9368 --- /dev/null +++ b/DB/xtb/nitroethane.fh @@ -0,0 +1,388 @@ +!>COSMO file for nitroethane from xtb +real(wp), parameter :: area_nitroethane_xtb = 195.4869368539728, volume_nitroethane_xtb = 0, energy_nitroethane_xtb = -1& +&7.8024382648 +integer, parameter, dimension(10) :: aid_nitroethane_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10 /) +real(wp), parameter, dimension(10,3) :: axyz_nitroethane_xtb = reshape(btoa*(/ [3.58880629371264, 2.00758908878099, 0.37& +&661836925824], [3.53055462563365, -2.08215846048459, 0.30855777432721], [2.5786195254533, -0.01571887623021, -0.11298864& +&141312], [-0.05105954390906, 0.03840971838862, -1.20790120921785], [-1.94594914099484, -0.0151966384786, 0.9572157372697& +&2], [-0.1831591755367, 1.77508544644715, -2.31176285964316], [-0.20850208449526, -1.62554830920121, -2.41602711148837], & +&[-1.74383859842589, -1.74049690670934, 2.07580223279536], [-1.71898766853527, 1.6337217260635, 2.18146820368303], [-3.84& +&648423290254, 0.02431321142366, 0.14901750442896] /), shape(axyz_nitroethane_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(10) :: aelement_nitroethane_xtb = (/ 'o', 'o', 'n', 'c', 'c', 'h', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(527) :: sid_nitroethane_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & +&1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & +&1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & +&2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, & +&3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, & +&3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, & +&4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, & +&5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, & +&5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, & +&6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, & +&7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, & +&8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, & +&9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 10, 10, 10, 10, 10, 10, 10, 10, 1& +&0, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 1& +&0 /) +real(wp), parameter, dimension(527,3) :: sxyz_nitroethane_xtb = reshape(btoa*(/ [7.049987938, 2.007589089, 0.376618369],& +& [3.588806294, 5.468770733, 0.376618369], [3.588806294, 2.007589089, 3.837800013], [3.588806294, 2.007589089, -3.0845632& +&75], [5.587120448, 4.005903243, 2.374932523], [1.59049214, 4.005903243, 2.374932523], [5.587120448, 0.009274935, 2.37493& +&2523], [5.587120448, 4.005903243, -1.621695785], [1.59049214, 4.005903243, -1.621695785], [5.587120448, 0.009274935, -1.& +&621695785], [4.229525133, 2.648307928, 3.717087964], [2.948087455, 2.648307928, 3.717087964], [4.229525133, 1.36687025, & +&3.717087964], [2.948087455, 1.36687025, 3.717087964], [4.229525133, 2.648307928, -2.963851225], [2.948087455, 2.64830792& +&8, -2.963851225], [4.229525133, 1.36687025, -2.963851225], [4.229525133, 5.348058683, 1.017337208], [2.948087455, 5.3480& +&58683, 1.017337208], [4.229525133, 5.348058683, -0.26410047], [2.948087455, 5.348058683, -0.26410047], [6.929275888, 2.6& +&48307928, 1.017337208], [6.929275888, 1.36687025, 1.017337208], [6.929275888, 2.648307928, -0.26410047], [6.929275888, 1& +&.36687025, -0.26410047], [5.978478953, 4.397261748, 1.124085784], [1.199133634, 4.397261748, 1.124085784], [5.978478953,& +& 4.397261748, -0.370849045], [1.199133634, 4.397261748, -0.370849045], [5.978478953, 2.755056503, 2.766291029], [1.19913& +&3634, 2.755056503, 2.766291029], [5.978478953, 1.260121674, 2.766291029], [5.978478953, 2.755056503, -2.01305429], [5.97& +&8478953, 1.260121674, -2.01305429], [4.336273708, 4.397261748, 2.766291029], [2.841338879, 4.397261748, 2.766291029], [4& +&.336273708, 4.397261748, -2.01305429], [2.841338879, 4.397261748, -2.01305429], [4.958359435, 3.37714223, 3.245141816], & +&[2.219253153, 3.37714223, 3.245141816], [4.958359435, 0.638035948, 3.245141816], [2.219253153, 0.638035948, 3.245141816]& +&, [4.958359435, 3.37714223, -2.491905077], [2.219253153, 3.37714223, -2.491905077], [4.958359435, 0.638035948, -2.491905& +&077], [4.958359435, 4.876112535, 1.74617151], [2.219253153, 4.876112535, 1.74617151], [4.958359435, 4.876112535, -0.9929& +&34772], [2.219253153, 4.876112535, -0.992934772], [6.45732974, 3.37714223, 1.74617151], [0.720282847, 3.37714223, 1.7461& +&7151], [6.45732974, 0.638035948, 1.74617151], [6.45732974, 3.37714223, -0.992934772], [6.45732974, 0.638035948, -0.99293& +&4772], [5.244528395, 5.047056591, 0.376618369], [1.933084192, 5.047056591, 0.376618369], [6.628273796, 3.66331119, 0.376& +&618369], [0.549338792, 3.66331119, 0.376618369], [6.628273796, 0.351866987, 0.376618369], [5.244528395, 2.007589089, 3.4& +&16085871], [1.933084192, 2.007589089, 3.416085871], [5.244528395, 2.007589089, -2.662849133], [6.628273796, 2.007589089,& +& 2.032340471], [6.628273796, 2.007589089, -1.279103732], [3.588806294, 3.66331119, 3.416085871], [3.588806294, 0.3518669& +&87, 3.416085871], [3.588806294, 3.66331119, -2.662849133], [3.588806294, 5.047056591, 2.032340471], [3.588806294, 5.0470& +&56591, -1.279103732], [6.99173627, -2.08215846, 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3.395851502]& +&, [-3.063887868, -3.060546176, 3.395851502], [-1.320591616, -1.317249924, 4.282454494], [-2.167085581, -1.317249924, 4.2& +&82454494], [-1.320591616, -2.163743889, 4.282454494], [-2.167085581, -2.163743889, 4.282454494], [-1.320591616, -3.94714& +&9168, 2.499049215], [-2.167085581, -3.947149168, 2.499049215], [-1.320591616, -3.947149168, 1.652555251], [-2.167085581,& +& -3.947149168, 1.652555251], [-0.165265159, -3.319070346, 2.569565344], [-3.322412038, -3.319070346, 2.569565344], [-0.1& +&65265159, -3.319070346, 1.582039121], [-3.322412038, -3.319070346, 1.582039121], [-0.165265159, -1.246733795, 3.65437567& +&3], [-0.165265159, -2.234260018, 3.654375673], [-3.322412038, -2.234260018, 3.654375673], [-1.250075487, -3.319070346, 3& +&.654375673], [-2.23760171, -3.319070346, 3.654375673], [-0.839137193, -2.645198312, 3.970695622], [-2.648540003, -2.6451& +&98312, 3.970695622], [-0.839137193, -3.635390296, 2.980503638], [-2.648540003, -3.635390296, 2.980503638], [-0.839137193& +&, -3.635390296, 1.171100828], [-2.648540003, -3.635390296, 1.171100828], [0.15105479, -2.645198312, 2.980503638], [-3.63& +&8731987, -2.645198312, 2.980503638], [-0.650099285, -3.748312768, 2.075802233], [-2.837577912, -3.748312768, 2.075802233& +&], [0.263977263, -2.83423622, 2.075802233], [-3.75165446, -2.83423622, 2.075802233], [-0.650099285, -1.740496907, 4.0836& +&18094], [-2.837577912, -1.740496907, 4.083618094], [0.263977263, -1.740496907, 3.169541546], [-1.743838598, -2.83423622,& +& 4.083618094], [-1.743838598, -3.748312768, 3.169541546], [-1.743838598, -3.748312768, 0.98206292], [-1.718987669, 3.920& +&114129, 2.181468204], [-1.718987669, 1.633721726, 4.467860606], [-0.398938399, 2.953770995, 3.501517473], [-3.039036938,& +& 2.953770995, 3.501517473], [-1.295740686, 2.056968708, 4.388120465], [-2.142234651, 2.056968708, 4.388120465], [-1.2957& +&40686, 1.210474744, 4.388120465], [-2.142234651, 1.210474744, 4.388120465], [-1.295740686, 3.840373988, 2.604715186], [-& +&2.142234651, 3.840373988, 2.604715186], [-1.295740686, 3.840373988, 1.758221221], [-2.142234651, 3.840373988, 1.75822122& +&1], [0.487664593, 2.056968708, 2.604715186], [-0.140414229, 3.212295166, 2.675231315], [-3.297561108, 3.212295166, 2.675& +&231315], [-0.140414229, 3.212295166, 1.687705092], [-3.297561108, 3.212295166, 1.687705092], [-0.140414229, 2.127484837,& +& 3.760041643], [-3.297561108, 2.127484837, 3.760041643], [-0.140414229, 1.139958615, 3.760041643], [-1.225224557, 3.2122& +&95166, 3.760041643], [-2.21275078, 3.212295166, 3.760041643], [-0.814286263, 2.538423131, 4.076361592], [-2.623689074, 2& +&.538423131, 4.076361592], [-0.814286263, 0.729020321, 4.076361592], [-0.814286263, 3.528615115, 3.086169609], [-2.623689& +&074, 3.528615115, 3.086169609], [-0.814286263, 3.528615115, 1.276766799], [-2.623689074, 3.528615115, 1.276766799], [0.1& +&7590572, 2.538423131, 3.086169609], [-3.613881057, 2.538423131, 3.086169609], [-0.625248355, 3.641537588, 2.181468204], & +&[-2.812726982, 3.641537588, 2.181468204], [0.288828193, 2.727461039, 2.181468204], [-3.72680353, 2.727461039, 2.18146820& +&4], [-0.625248355, 1.633721726, 4.189284065], [-2.812726982, 1.633721726, 4.189284065], [0.288828193, 1.633721726, 3.275& +&207517], [-1.718987669, 2.727461039, 4.189284065], [-1.718987669, 3.641537588, 3.275207517], [-1.718987669, 3.641537588,& +& 1.08772889], [-6.132876636, 0.024313211, 0.149017504], [-5.166533502, 1.344362481, 1.469066774], [-5.166533502, -1.2957& +&36058, 1.469066774], [-5.166533502, 1.344362481, -1.171031765], [-5.166533502, -1.295736058, -1.171031765], [-4.26973121& +&5, 0.447560194, -2.057634757], [-4.269731215, -0.398933771, -2.057634757], [-4.269731215, 2.230965473, -0.274229478], [-& +&4.269731215, -2.18233905, -0.274229478], [-6.053136494, 0.447560194, 0.572264487], [-6.053136494, -0.398933771, 0.572264& +&487], [-6.053136494, 0.447560194, -0.274229478], [-6.053136494, -0.398933771, -0.274229478], [-5.425057673, 1.602886651,& +& 0.642780616], [-5.425057673, -1.554260228, 0.642780616], [-5.425057673, 1.602886651, -0.344745607], [-5.425057673, -1.5& +&54260228, -0.344745607], [-5.425057673, 0.518076323, 1.727590944], [-5.425057673, -0.4694499, 1.727590944], [-5.42505767& +&3, 0.518076323, -1.429555935], [-5.425057673, -0.4694499, -1.429555935], [-4.340247344, 1.602886651, -1.429555935], [-4.& +&340247344, -1.554260228, -1.429555935], [-4.751185638, 0.929014616, -1.745875884], [-4.751185638, -0.880388194, -1.74587& +&5884], [-4.751185638, 1.9192066, 1.053718909], [-4.751185638, 1.9192066, -0.755683901], [-4.751185638, -1.870580177, -0.& +&755683901], [-5.741377622, 0.929014616, 1.053718909], [-5.741377622, -0.880388194, 1.053718909], [-5.741377622, 0.929014& +&616, -0.755683901], [-5.741377622, -0.880388194, -0.755683901], [-4.940223546, 2.032129073, 0.149017504], [-4.940223546,& +& -1.98350265, 0.149017504], [-5.854300095, 1.118052525, 0.149017504], [-5.854300095, -1.069426102, 0.149017504], [-4.940& +&223546, 0.024313211, -1.858798357], [-5.854300095, 0.024313211, 1.242756818], [-5.854300095, 0.024313211, -0.944721809] & +&/), shape(sxyz_nitroethane_xtb),order=(/2,1/)) +real(wp), parameter, dimension(527) :: sarea_nitroethane_xtb = (/ 0.161385165, 0.161385165, 0.161385165, 0.161385165, 0.& +&412866318, 0.412866318, 0.412866318, 0.412866318, 0.412866318, 0.412866318, 0.346175271, 0.346175271, 0.346175271, 0.346& +&175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175& +&271, 0.346175271, 0.346175271, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847& +&, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.404508178, 0.404508178, 0.404508178, 0& +&.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.40& +&4508178, 0.404508178, 0.404508178, 0.404508178, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.40870& +&3771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.40870377& +&1, 0.161385165, 0.161385165, 0.161385165, 0.161385165, 0.412866318, 0.412866318, 0.412866318, 0.412866318, 0.412866318, & +&0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.3& +&46175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.419150847, 0.419150847, 0.419150847, 0.4191& +&50847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.4191508& +&47, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178,& +& 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.408703771, 0.& +&408703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.408& +&703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.236199696, 0.236199696, 0.236199696, 0.604261852, 0.604261& +&852, 0.506654336, 0.506654336, 0.506654336, 0.506654336, 0.506654336, 0.506654336, 0.506654336, 0.506654336, 0.506654336& +&, 0.506654336, 0.506654336, 0.506654336, 0.506654336, 0.506654336, 0.613459747, 0.613459747, 0.613459747, 0.613459747, 0& +&.613459747, 0.613459747, 0.613459747, 0.613459747, 0.613459747, 0.613459747, 0.592029067, 0.592029067, 0.592029067, 0.59& +&2029067, 0.592029067, 0.592029067, 0.592029067, 0.592029067, 0.592029067, 0.592029067, 0.592029067, 0.592029067, 0.59816& +&9642, 0.598169642, 0.598169642, 0.598169642, 0.598169642, 0.598169642, 0.598169642, 0.598169642, 0.598169642, 0.59816964& +&2, 0.598169642, 0.598169642, 0.598169642, 0.241185721, 0.241185721, 0.241185721, 0.617017436, 0.617017436, 0.617017436, & +&0.617017436, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.5& +&17349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.626409493, 0.626409493, 0.626409493, 0.6264& +&09493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.6264094& +&93, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425,& +& 0.604526425, 0.604526425, 0.604526425, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.& +&610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.241185721, 0.241185721, 0.241& +&185721, 0.241185721, 0.617017436, 0.617017436, 0.617017436, 0.617017436, 0.617017436, 0.617017436, 0.517349488, 0.517349& +&488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488& +&, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.626409493, 0.626409493, 0.626409493, 0& +&.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.62& +&6409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.604526425, 0.604526425, 0.604526425, 0.60452& +&6425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.60452642& +&5, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.610796623, 0.610796623, 0.610796623, 0.610796623, & +&0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.6& +&10796623, 0.610796623, 0.610796623, 0.610796623, 0.070423299, 0.070423299, 0.180161591, 0.180161591, 0.151059761, 0.1510& +&59761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.1829039& +&57, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367,& +& 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.& +&178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.070423299, 0.180161591, 0.180& +&161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059& +&761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367& +&, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0& +&.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.070423299, 0.18& +&0161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.15105& +&9761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.18290395& +&7, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, & +&0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.0& +&70423299, 0.070423299, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.1510& +&59761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.1829039& +&57, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367,& +& 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.& +&178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.180161591, 0.180161591, 0.180161591, 0.180161591, 0.151& +&059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903& +&957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367& +&, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0& +&.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189 /) +real(wp), parameter, dimension(527) :: su_nitroethane_xtb = (/ -0.007026541, -0.008294965, -0.007570985, -0.004064675, -& +&0.008130831, -0.006858171, -0.008509683, -0.007103003, -0.005906181, -7.65e-07, -0.00679469, -0.007359329, -0.008611164,& +& -0.009546876, -0.008330526, -0.007044745, -0.001304036, -0.007865137, -0.007761847, -0.008073244, -0.007426882, -0.0069& +&45664, -0.008227251, -0.006967465, -0.008568013, -0.008155894, -0.00683636, -0.007861507, -0.006055328, -0.00759212, -0.& +&008272407, -0.008526747, -0.007379816, -0.009520206, -0.007831684, -0.007372383, -0.006939318, -0.006200823, -0.00751086& +&7, -0.00732849, -0.010132155, -0.000124067, -0.007178868, -0.007480476, -8.1222e-05, -0.007541598, -0.006844523, -0.0073& +&83982, -0.005494252, -0.007986899, -0.008025703, -0.010009893, -0.007422407, -0.010170208, -0.00763942, -0.006396839, -0& +&.008012562, -0.007124355, -0.01134506, -0.007363659, -0.009091298, -0.008845352, -0.007351866, -0.00770258, -0.007427344& +&, -0.003857979, -0.007344271, -0.007656131, -0.007111048, -0.007041271, -0.008308018, -0.007919456, -0.00537478, -0.0067& +&92579, -0.008164477, -0.006851427, -0.007192895, -0.005918105, -0.009233208, -0.009568967, -0.006887616, -0.007369456, -& +&0.002027882, -0.008280148, -0.007842503, -0.007780336, -0.007799389, -0.008122239, -0.007594872, -0.00835886, -0.0068321& +&74, -0.008669632, -0.006967783, -0.008237037, -0.006791406, -0.007836247, -0.006432335, -0.008801812, -0.007443508, -0.0& +&08255965, -0.009443822, -0.007313941, -0.007801533, -0.007455625, -0.007052062, -0.005931469, -0.010494093, -1.1143e-05,& +& -0.007381227, -0.007304017, -0.000139342, -0.00722095, -0.007139206, -0.007576013, -0.006912279, -0.007504221, -0.00565& +&4463, -0.010392021, -0.007923705, -0.007829852, -0.009842956, -0.007406508, -0.000259733, -0.007570358, -0.006584461, -0& +&.011129157, -0.008001183, -0.008003565, -0.007619991, -0.00906668, -0.00867559, -0.007246213, -0.007716873, -0.002209341& +&, -0.00728565, -0.007187423, -0.007703746, -0.007215689, 0.002309249, 4.8835e-05, 0.005795837, 0.004052209, 0.003758989,& +& 0.001138363, 0.001665546, 0.000820803, 0.00160347, 0.004238662, 0.000445097, 0.00419389, 0.000614622, 0.001321129, 0.00& +&0282967, 0.003127419, 0.00309287, 0.002701338, 0.002466102, 0.002917664, 0.003018198, 0.001174981, 0.001155137, 0.004329& +&595, 0.004390055, 0.005338308, 0.00289971, 0.00546675, 0.004094217, 0.001872491, 0.004199874, 0.002642676, 0.004261695, & +&0.002915346, 0.002966483, 0.005732844, 0.005059803, 0.001990005, 3.6692e-05, 0.003693656, 0.003609943, 0.004152196, 0.00& +&5697649, 0.001344011, 0.00060523, 0.001582725, 0.002617403, 0.000592887, 0.004363589, 0.004229739, 0.005507415, 0.005455& +&599, 0.004580327, 0.002700204, 0.003415456, 0.003182377, 0.005041267, 0.00272503, 0.004141241, 0.0022829, 0.004001911, 0& +&.005412594, 0.004516378, 0.005447448, 0.004484822, 0.002539273, 0.003504253, 0.001820429, 0.003181682, 0.003017848, 0.00& +&2554072, 0.002764596, 0.002833732, 0.000912479, 0.000834464, 0.0, 0.003294449, 0.003184688, 0.001563333, 0.003924504, 0.& +&001557397, 0.004041043, -0.000192259, -2.9139e-05, 0.003289021, 0.002537915, 0.002840256, 0.002196661, 0.004765057, 0.00& +&4358912, 0.004683651, 0.004216916, 0.000297336, 4.5799e-05, 0.002943843, 0.002324178, 0.002390436, 0.002397782, 0.003476& +&76, 0.003562645, 0.003048104, 0.003079313, 6.4419e-05, 8.954e-06, 0.004957998, 0.004286909, 0.002615409, 0.003954583, 0.& +&003669157, 0.001608437, 0.001099463, 0.001664643, 0.001727714, 0.001933525, 0.002470952, 0.002282665, 0.001942175, 0.001& +&772538, 0.002209102, 0.001867483, 0.002168353, 0.002999249, 0.002931284, 0.002027952, 0.001970785, 0.002080805, 0.002005& +&021, 9.8e-08, 0.00180617, 0.001891809, 0.001511656, 0.001729937, 0.002695183, 0.002407271, 0.002601015, 0.002367324, 0.0& +&02660078, 0.002658576, 0.001053684, 0.001175386, 0.000252206, 0.002396805, 0.000184322, 0.002388156, 0.00274803, 0.00270& +&5084, 0.001410548, 0.001536115, 0.001322046, 0.001488595, 0.002110342, 0.002267671, 0.000569185, 0.001288439, 0.00078745& +&9, 0.001324524, 0.00192333, 0.001835038, 0.002170468, 0.002074305, 0.002284275, 0.002085694, 0.002505713, 0.002516332, 0& +&.001160264, 0.001857111, 0.001136936, 0.001802676, 3.1651e-05, 0.002447593, 0.000197471, 0.002293422, 0.002386457, 0.002& +&32124, 0.001857127, 0.002043637, 0.001753377, 0.002280132, 0.001577167, 0.002253228, 0.002470201, 0.002522875, 0.0026730& +&84, 0.001731829, 0.002460154, 0.002006054, 0.000379142, 0.001234577, 0.001394644, 0.000598967, 0.0004695, 0.002093043, 0& +&.002161872, 0.006257737, 0.003368918, 0.006137718, 0.006241484, 0.005597212, 0.005711958, 0.000537793, 0.000772019, 0.00& +&6412964, 0.005826929, 0.006734823, 0.00650302, 0.000291891, 0.00050523, 0.002977685, 0.005135239, 0.006247124, 0.0034872& +&27, 0.004470566, 3.127e-06, 0.00648743, 0.006741605, 0.006708044, 0.006402886, 0.002520568, 0.003148995, 0.006588262, 0.& +&006839977, 0.00239664, 0.004560191, 0.007183082, 0.006608262, 0.002057834, 0.002033224, 0.00280232, 0.00025234, 0.006647& +&858, 0.002683427, 0.006732078, 0.006373765, 0.004337373, 0.006544259, 0.006423288, 0.001152704, 0.001552562, 0.00616839,& +& 0.006314929, 0.005154925, 0.005772552, 0.006825054, 0.00663913, 0.000403066, 0.002467908, 0.004581511, 0.006350484, 9.6& +&499e-05, 0.003914047, 0.004969775, 0.006425264, 0.006591218, 0.006826886, 0.006605076, 0.001080432, 0.002394238, 0.00689& +&7947, 0.006755557, 0.002493917, 0.004865884, 0.005197543, 0.00631703, 0.002050115, 0.002749487, 0.003723603, 0.00052937,& +& 0.006547154, 0.001801338, 0.006815576, 0.00401102, 0.002091366, 0.00383748, 0.00354722, 0.000566637, 0.000319787, 0.003& +&592687, 0.003157555, 0.003852875, 0.004052089, 0.003683862, 0.003410474, 0.004515231, 0.002892614, 0.002103754, 0.000625& +&49, 2.7982e-05, 0.002807955, 0.001555594, 0.003897098, 0.003778456, 0.003799501, 0.00348833, 0.003692426, 0.003853952, 0& +&.001855372, 0.000998236, 0.003909298, 0.00130544, 0.003769139, 0.003383245, 0.002221925, 0.000151109, 0.001853763, 0.000& +&910738, 0.000370155, 0.004078807, 0.003932739, 0.001423111, 0.003953352, 0.002594975, 0.003773985, 0.003557625, 0.003816& +&095, 0.003387421, 0.001073039, 0.000697505, 0.003809456, 0.004026362, 0.003431142, 0.003125783, 0.000188677, 0.004576594& +&, 0.002687441, 0.00190655, 0.000316121, 0.003080652, 0.001764019, 0.00017413, 0.003916979, 0.003773646, 0.003860224, 0.0& +&03557698, 2.67e-07, 0.003696784, 0.003843637, 0.001361801, 0.000544981, 0.003929138, 0.001254126, 0.00378854, 0.00309937& +&, 0.002189294, 6.6499e-05, 0.002444306, 0.001306156, 0.000621914, 0.004026901, 0.003922535, 0.000875249, 0.005110284, 0.& +&000213468, 0.00011579, 0.005059243, 0.00498325, 0.00294375, 0.00284071, 3.1542e-05, 1.026e-06, 0.00512305, 0.005127363, & +&0.005182527, 0.00517804, 0.003099144, 0.002717858, 0.00489247, 0.004726863, 0.000591539, 0.000517832, 0.005279831, 0.005& +&251934, 0.001962917, 0.001596263, 0.00471534, 0.004590617, 1.175e-06, 0.002688323, 0.002229874, 0.003788367, 0.003594075& +&, 0.005250705, 0.00523382, 0.001614399, 0.001173825, 0.005208726, 0.005192094, 0.005137056, 0.003886517, 0.005250393 /) +real(wp), parameter, dimension(527) :: spot_nitroethane_xtb = (/ -0.101289985, -0.074651608, -0.073730938, -0.001441887,& +& -0.097283705, -0.044268401, -0.113254657, -0.07884931, 0.002584002, -0.066994035, -0.084556428, -0.065520225, -0.082644& +&759, -0.057791413, -0.03337445, 0.005681235, -0.011790627, -0.083928759, -0.069411604, -0.077973571, -0.061851259, -0.10& +&25855, -0.105538255, -0.096532581, -0.097787112, -0.097105152, -0.031642554, -0.090990619, -0.014808516, -0.100564175, -& +&0.020879275, -0.103597279, -0.074840382, -0.068208919, -0.087967854, -0.070412234, -0.06242089, -0.035196161, -0.0929475& +&6, -0.055459379, -0.09580882, -0.027033595, -0.060140839, 0.00970681, -0.032152595, -0.091880518, -0.059767137, -0.07971& +&9881, -0.038722155, -0.101611366, -0.008210919, -0.110334446, -0.089347711, -0.088859731, -0.089753127, -0.047595687, -0& +&.098134532, 0.007620506, -0.107955462, -0.095246156, -0.036571007, -0.051659727, -0.104771174, -0.086284003, -0.07898450& +&7, -0.070150373, -0.035463035, -0.080014322, -0.061807731, -0.101394176, -0.076170067, -0.073183998, -0.003793714, -0.11& +&5621386, -0.097617317, -0.045230741, -0.079816012, -0.00365864, -0.08222779, -0.056594633, -0.084394727, -0.065164208, -& +&0.012630563, -0.035157904, 0.001983129, -0.084982111, -0.07092817, -0.079419344, -0.064027362, -0.105826415, -0.10279992& +&6, -0.097641967, -0.096686755, -0.097617169, -0.033931782, -0.091707163, -0.019270415, -0.104069278, -0.100739756, -0.02& +&0990285, -0.067521505, -0.07527188, -0.088396283, -0.071041202, -0.064277961, -0.038680334, -0.096247454, -0.024323571, & +&-0.093075607, -0.055611516, -0.030735368, -0.06144753, 0.004185961, -0.09252134, -0.061140784, -0.080990235, -0.04220052& +&5, -0.111333169, -0.101890081, -0.009651, -0.087940118, -0.089783637, 0.035514043, -0.09063584, -0.050102437, -0.1083545& +&73, -0.098515006, 0.003543968, -0.095267898, -0.035713205, -0.052072079, -0.105054774, -0.086169297, -0.069064411, -0.07& +&9131204, -0.038204633, -0.080884442, -0.064012307, -0.097749644, -0.034996588, 0.052158932, -0.058721097, -0.062534046, & +&-0.058138175, -0.017228076, -0.057128954, -0.017153, 0.028740219, 0.076406533, 0.027635855, 0.076091073, -0.033390024, -& +&0.044918244, -0.112920899, -0.111094068, -0.089536293, -0.089068281, -0.10986279, -0.10694731, -0.034423538, -0.03545883& +&5, -0.044424558, -0.045697773, -0.016012778, 0.058642963, -0.022108154, 0.050606599, -0.099315296, 0.004555624, -0.09564& +&8459, 0.003524146, -0.006334922, -0.008950905, -0.019445239, -0.024049954, 0.043570045, -0.135182029, -0.079835992, -0.0& +&80733492, 0.01625167, 0.007458727, -0.08219812, 0.020885825, -0.002596536, -0.110406213, -0.058703857, -0.056667746, -0.& +&055534466, 0.040237892, 0.036812647, -0.023598514, -0.033624802, 0.044697499, 0.039243933, 0.073367403, 0.037668843, 0.0& +&84473351, 0.035532097, 0.084937657, 0.068576436, 0.077562186, 0.069086662, 0.078355008, 0.008626372, 0.0492582, 0.001244& +&623, 0.046008668, 0.041723859, 0.069056023, 0.035268873, 0.064998555, 0.097888057, 0.098019873, 0.077103259, 0.080552909& +&, 0.079828595, 0.041948081, 0.081140958, 0.041665699, 0.081566619, -0.010311615, -0.012326212, 0.070477392, 0.08781349, & +&0.069723012, 0.088570103, 0.059948734, 0.082664712, 0.060029885, 0.083972033, 0.06195922, 0.062651395, 0.038072956, 0.08& +&3864879, 0.032944883, 0.082349287, 0.083900823, 0.084005525, 0.070401467, 0.068441032, 0.091431674, 0.091419863, 0.05622& +&8215, 0.079675652, 0.084260306, 0.078571681, 0.079962111, 0.023849872, 0.02120945, 0.077853902, 0.07488854, 0.074410184,& +& 0.047797475, 0.04630646, 0.033647877, 0.010059434, 0.050727604, 0.008472013, 0.050003104, 0.076166117, 0.074319209, 0.0& +&2977732, 0.038684228, 0.02900816, 0.038067563, 0.102416998, 0.038989981, 0.050686276, 0.03770252, 0.050183468, 0.0477493& +&2, 0.055758498, 0.044016318, 0.053880529, 0.06560788, 0.065104502, 0.080876749, 0.079974572, -0.015942046, 0.057056604, & +&-0.019547053, 0.056172566, 0.066367644, 0.064767875, 0.004594309, 0.04842669, 0.004116665, 0.048066936, 0.086139846, 0.0& +&85200824, 0.037941009, 0.048775199, 0.03606222, 0.047591399, 0.083459057, 0.080484419, 0.023849505, 0.044940815, 0.02238& +&8286, 0.044057125, 0.0870688, 0.08592504, 0.025174298, 0.052372699, 0.023473344, 0.051867554, 0.064869528, 0.065427582, & +&0.05529403, 0.063358381, 0.056164187, 0.05551389, 0.08031347, 0.078625214, 0.019053889, 0.056686308, 0.014609749, 0.0556& +&55603, 0.067528552, 0.066256336, 0.017112616, 0.042824352, 0.088542605, 0.054969252, 0.088989092, 0.040126409, 0.0384532& +&25, 0.047579735, 0.046917506, 0.071221451, 0.066521253, 0.068774462, 0.095197579, 0.068486083, 0.090680532, 0.088220742,& +& 0.093075118, 0.098474871, 0.102504775, 0.059993484, 0.073084925, 0.066106097, 0.075966608, 0.104763242, 0.036230274, 0.& +&090510832, 0.053813287, 0.090444118, 0.077286671, 0.098645672, 0.10914597, 0.075865672, 0.083628626, 0.079394677, 0.0915& +&07258, 0.046444949, 0.080426231, 0.065399253, 0.083429927, 0.062855994, 0.097618115, 0.052795116, 0.08295468, 0.09790557& +&, 0.088734469, 0.100649727, 0.106320334, 0.084601571, 0.064917864, 0.075441259, 0.068142463, 0.094097996, 0.068124431, 0& +&.090240165, 0.09709602, 0.101000343, 0.087435591, 0.092199412, 0.059114897, 0.072714437, 0.065371213, 0.075500589, 0.104& +&501336, 0.090666569, 0.053368862, 0.090251234, 0.107843799, 0.07708194, 0.097954041, 0.075328053, 0.08311341, 0.07888285& +&7, 0.090854553, 0.045329806, 0.080521909, 0.064761605, 0.083045991, 0.063169872, 0.097260726, 0.051792456, 0.082778406, & +&0.097917031, 0.087962298, 0.099566058, 0.105609056, 0.083984575, 0.064537573, 0.074893014, 0.046067993, 0.045412232, 0.0& +&28607815, 0.053571217, 0.044136404, 0.050614687, 0.040497063, 0.047205619, 0.039719258, 0.04806907, 0.04436745, 0.052998& +&229, 0.024277355, 0.058481252, 0.028766408, 0.065385182, 0.034879115, 0.028477442, 0.056968644, 0.037394336, 0.046063559& +&, 0.034623519, 0.049947195, 0.033127774, 0.050661152, 0.043600682, 0.062220707, 0.021370144, 0.060988709, 0.032992715, 0& +&.056311896, 0.019059727, 0.06734257, 0.036180158, 0.053938671, 0.026827872, 0.042366774, 0.042269468, 0.055976749, 0.047& +&644704, 0.045109247, 0.029526051, 0.0540343, 0.040490619, 0.047127418, 0.043564212, 0.050025955, 0.041146419, 0.04928266& +&9, 0.046392764, 0.054708083, 0.022236575, 0.025958701, 0.059336862, 0.031493064, 0.066817644, 0.028889054, 0.057001888, & +&0.034423444, 0.038096677, 0.046613487, 0.035015416, 0.050121149, 0.042748553, 0.034344456, 0.051498521, 0.046327721, 0.0& +&64067829, 0.022559278, 0.061405867, 0.034946333, 0.057580696, 0.021404317, 0.068319147, 0.036028924, 0.053647614, 0.0271& +&03249, 0.042674202, 0.043204494, 0.058342101, 0.081329607, 0.080846024, 0.08070694, 0.08775562, 0.087535168, 0.097523574& +&, 0.097439737, 0.087844392, 0.087475283, 0.080620907, 0.080578145, 0.082455387, 0.082407492, 0.081829197, 0.081680294, 0& +&.084187482, 0.083984324, 0.079459404, 0.079388616, 0.087649632, 0.087573191, 0.093302808, 0.092918899, 0.092312505, 0.09& +&2136979, 0.083011238, 0.087818459, 0.087477999, 0.080275089, 0.080183731, 0.084469085, 0.084350305, 0.08422752, 0.084008& +&576, 0.081927717, 0.081810593, 0.091656675, 0.079616066, 0.084650949 /) diff --git a/DB/xtb/nitromethane.fh b/DB/xtb/nitromethane.fh new file mode 100644 index 0000000..1b1744d --- /dev/null +++ b/DB/xtb/nitromethane.fh @@ -0,0 +1,309 @@ +!>COSMO file for nitromethane from xtb +real(wp), parameter :: area_nitromethane_xtb = 159.8208819717041, volume_nitromethane_xtb = 0, energy_nitromethane_xtb =& +& -14.6370596604 +integer, parameter, dimension(7) :: aid_nitromethane_xtb = (/ 1, 2, 3, 4, 5, 6, 7 /) +real(wp), parameter, dimension(7,3) :: axyz_nitromethane_xtb = reshape(btoa*(/ [-2.67600998011496, -2.02069831182442, 0.& +&01314611408923], [-2.63079172699414, 2.06781925085167, 0.00253227736163], [-1.57310379029932, 0.01136305948104, -0.02090& +&722514646], [1.25393694803963, -0.01459992009877, -0.02598632122464], [1.90865421422038, 1.63924865737192, -1.0613604481& +&21], [1.88426698768447, -1.78535829406932, -0.86204675669482], [1.83304734746399, 0.10222555828792, 1.95462235973611] /)& +&, shape(axyz_nitromethane_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(7) :: aelement_nitromethane_xtb = (/ 'o', 'o', 'n', 'c', 'h', 'h', 'h' /) +integer, parameter, dimension(417) :: sid_nitromethane_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& +& 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& +& 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,& +& 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,& +& 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3,& +& 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4,& +& 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4,& +& 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5,& +& 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6,& +& 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7,& +& 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7 /) +real(wp), parameter, dimension(417,3) :: sxyz_nitromethane_xtb = reshape(btoa*(/ [-6.137191624, -2.020698312, 0.01314611& +&4], [-2.67600998, -5.481879956, 0.013146114], [-2.67600998, -2.020698312, 3.474327758], [-2.67600998, -2.020698312, -3.4& +&4803553], [-4.674324134, -0.022384158, 2.011460268], [-0.677695826, -4.019012466, 2.011460268], [-4.674324134, -4.019012& +&466, 2.011460268], [-4.674324134, -0.022384158, -1.98516804], [-0.677695826, -4.019012466, -1.98516804], [-4.674324134, & +&-4.019012466, -1.98516804], [-2.035291141, -1.379979473, 3.353615709], [-3.316728819, -1.379979473, 3.353615709], [-2.03& +&5291141, -2.661417151, 3.353615709], [-3.316728819, -2.661417151, 3.353615709], [-2.035291141, -1.379979473, -3.32732348& +&], [-3.316728819, -1.379979473, -3.32732348], [-2.035291141, -2.661417151, -3.32732348], [-3.316728819, -2.661417151, -3& +&.32732348], [-2.035291141, -5.361167906, 0.653864953], [-3.316728819, -5.361167906, 0.653864953], [-2.035291141, -5.3611& +&67906, -0.627572725], [-3.316728819, -5.361167906, -0.627572725], [-6.016479575, -1.379979473, 0.653864953], [-6.0164795& +&75, -2.661417151, 0.653864953], [-6.016479575, -1.379979473, -0.627572725], [-6.016479575, -2.661417151, -0.627572725], & +&[-0.286337321, -4.410370971, 0.760613529], [-5.065682639, -4.410370971, 0.760613529], [-0.286337321, -4.410370971, -0.73& +&43213], [-5.065682639, -4.410370971, -0.7343213], [-5.065682639, -1.273230897, 2.402818773], [-0.286337321, -2.768165726& +&, 2.402818773], [-5.065682639, -2.768165726, 2.402818773], [-5.065682639, -1.273230897, -2.376526545], [-0.286337321, -2& +&.768165726, -2.376526545], [-5.065682639, -2.768165726, -2.376526545], [-1.928542566, -4.410370971, 2.402818773], [-3.42& +&3477395, -4.410370971, 2.402818773], [-1.928542566, -4.410370971, -2.376526545], [-3.423477395, -4.410370971, -2.3765265& +&45], [-4.045563121, -0.651145171, 2.88166956], [-1.306456839, -3.390251453, 2.88166956], [-4.045563121, -3.390251453, 2.& +&88166956], [-4.045563121, -0.651145171, -2.855377332], [-1.306456839, -3.390251453, -2.855377332], [-4.045563121, -3.390& +&251453, -2.855377332], [-1.306456839, -4.889221758, 1.382699255], [-4.045563121, -4.889221758, 1.382699255], [-1.3064568& +&39, -4.889221758, -1.356407027], [-4.045563121, -4.889221758, -1.356407027], [-5.544533426, -0.651145171, 1.382699255], & +&[0.192513466, -3.390251453, 1.382699255], [-5.544533426, -3.390251453, 1.382699255], [-5.544533426, -0.651145171, -1.356& +&407027], [0.192513466, -3.390251453, -1.356407027], [-5.544533426, -3.390251453, -1.356407027], [-1.020287878, -5.060165& +&814, 0.013146114], [-4.331732082, -5.060165814, 0.013146114], [-5.715477482, -0.36497621, 0.013146114], [0.363457522, -3& +&.676420413, 0.013146114], [-5.715477482, -3.676420413, 0.013146114], [-1.020287878, -2.020698312, 3.052613616], [-4.3317& +&32082, -2.020698312, 3.052613616], [-1.020287878, -2.020698312, -3.026321388], [-4.331732082, -2.020698312, -3.026321388& +&], [-5.715477482, -2.020698312, 1.668868216], [-5.715477482, -2.020698312, -1.642575988], [-2.67600998, -3.676420413, 3.& +&052613616], [-2.67600998, -3.676420413, -3.026321388], [-2.67600998, -5.060165814, 1.668868216], [-2.67600998, -5.060165& +&814, -1.642575988], [-6.091973371, 2.067819251, 0.002532277], [-2.630791727, 5.529000895, 0.002532277], [-2.630791727, 2& +&.067819251, 3.463713921], [-2.630791727, 2.067819251, -3.458649367], [-0.632477573, 4.066133405, 2.000846431], [-4.62910& +&5881, 4.066133405, 2.000846431], [-4.629105881, 0.069505097, 2.000846431], [-0.632477573, 4.066133405, -1.995781877], [-& +&4.629105881, 4.066133405, -1.995781877], [-4.629105881, 0.069505097, -1.995781877], [-1.990072888, 2.70853809, 3.3430018& +&72], [-3.271510566, 2.70853809, 3.343001872], [-1.990072888, 1.427100412, 3.343001872], [-3.271510566, 1.427100412, 3.34& +&3001872], [-1.990072888, 2.70853809, -3.337937317], [-3.271510566, 2.70853809, -3.337937317], [-1.990072888, 1.427100412& +&, -3.337937317], [-3.271510566, 1.427100412, -3.337937317], [-1.990072888, 5.408288845, 0.643251116], [-3.271510566, 5.4& +&08288845, 0.643251116], [-1.990072888, 5.408288845, -0.638186562], [-3.271510566, 5.408288845, -0.638186562], [-5.971261& +&322, 2.70853809, 0.643251116], [-5.971261322, 1.427100412, 0.643251116], [-5.971261322, 2.70853809, -0.638186562], [-5.9& +&71261322, 1.427100412, -0.638186562], [-0.241119068, 4.45749191, 0.749999692], [-5.020464386, 4.45749191, 0.749999692], & +&[-0.241119068, 4.45749191, -0.744935137], [-5.020464386, 4.45749191, -0.744935137], [-0.241119068, 2.815286665, 2.392204& +&937], [-5.020464386, 2.815286665, 2.392204937], [-5.020464386, 1.320351836, 2.392204937], [-0.241119068, 2.815286665, -2& +&.387140382], [-5.020464386, 2.815286665, -2.387140382], [-5.020464386, 1.320351836, -2.387140382], [-1.883324313, 4.4574& +&9191, 2.392204937], [-3.378259141, 4.45749191, 2.392204937], [-1.883324313, 4.45749191, -2.387140382], [-3.378259141, 4.& +&45749191, -2.387140382], [-1.261238586, 3.437372392, 2.871055724], [-4.000344868, 3.437372392, 2.871055724], [-4.0003448& +&68, 0.69826611, 2.871055724], [-1.261238586, 3.437372392, -2.865991169], [-4.000344868, 3.437372392, -2.865991169], [-4.& +&000344868, 0.69826611, -2.865991169], [-1.261238586, 4.936342697, 1.372085418], [-4.000344868, 4.936342697, 1.372085418]& +&, [-1.261238586, 4.936342697, -1.367020864], [-4.000344868, 4.936342697, -1.367020864], [0.237731719, 3.437372392, 1.372& +&085418], [-5.499315173, 3.437372392, 1.372085418], [-5.499315173, 0.69826611, 1.372085418], [0.237731719, 3.437372392, -& +&1.367020864], [-5.499315173, 3.437372392, -1.367020864], [-5.499315173, 0.69826611, -1.367020864], [-0.975069625, 5.1072& +&86753, 0.002532277], [-4.286513829, 5.107286753, 0.002532277], [0.408675775, 3.723541352, 0.002532277], [-5.670259229, 3& +&.723541352, 0.002532277], [-5.670259229, 0.412097149, 0.002532277], [-0.975069625, 2.067819251, 3.041999779], [-4.286513& +&829, 2.067819251, 3.041999779], [-0.975069625, 2.067819251, -3.036935225], [-4.286513829, 2.067819251, -3.036935225], [-& +&5.670259229, 2.067819251, 1.658254379], [-5.670259229, 2.067819251, -1.653189824], [-2.630791727, 3.723541352, 3.0419997& +&79], [-2.630791727, 3.723541352, -3.036935225], [-2.630791727, 5.107286753, 1.658254379], [-2.630791727, 5.107286753, -1& +&.653189824], [-5.760386207, 0.011363059, -0.020907225], [-1.57310379, 0.011363059, 4.166375192], [-1.57310379, 0.0113630& +&59, -4.208189642], [0.84442484, 2.42889169, 2.396621405], [-3.990632421, 2.42889169, 2.396621405], [0.84442484, -2.40616& +&5571, 2.396621405], [-3.990632421, 2.42889169, -2.438435856], [-3.990632421, -2.406165571, -2.438435856], [-0.797972345,& +& 0.786494504, 4.020339677], [-2.348235235, 0.786494504, 4.020339677], [-0.797972345, -0.763768385, 4.020339677], [-2.348& +&235235, -0.763768385, 4.020339677], [-0.797972345, 0.786494504, -4.062154127], [-2.348235235, 0.786494504, -4.062154127]& +&, [-0.797972345, -0.763768385, -4.062154127], [-2.348235235, -0.763768385, -4.062154127], [-0.797972345, 4.052609962, 0.& +&75422422], [-0.797972345, -4.029883843, 0.75422422], [-0.797972345, 4.052609962, -0.79603867], [-0.797972345, -4.0298838& +&43, -0.79603867], [-5.614350692, 0.786494504, 0.75422422], [-5.614350692, -0.763768385, 0.75422422], [-5.614350692, 0.78& +&6494504, -0.79603867], [-5.614350692, -0.763768385, -0.79603867], [-4.464091706, 0.91563723, 2.870080691], [-4.464091706& +&, -0.892911111, 2.870080691], [-4.464091706, 0.91563723, -2.911895141], [-4.464091706, -0.892911111, -2.911895141], [-0.& +&668829619, 2.902350975, 2.870080691], [-2.477377961, 2.902350975, 2.870080691], [-0.668829619, -2.879624857, 2.870080691& +&], [-2.477377961, -2.879624857, 2.870080691], [-0.668829619, 2.902350975, -2.911895141], [-2.477377961, 2.902350975, -2.& +&911895141], [-0.668829619, -2.879624857, -2.911895141], [-2.477377961, -2.879624857, -2.911895141], [0.083759783, 1.6682& +&26632, 3.449386745], [-3.229967363, 1.668226632, 3.449386745], [0.083759783, -1.645500514, 3.449386745], [-3.229967363, & +&-1.645500514, 3.449386745], [0.083759783, 1.668226632, -3.491201195], [-3.229967363, 1.668226632, -3.491201195], [0.0837& +&59783, -1.645500514, -3.491201195], [-3.229967363, -1.645500514, -3.491201195], [0.083759783, 3.481657029, 1.635956348],& +& [0.083759783, -3.45893091, 1.635956348], [0.083759783, 3.481657029, -1.677770798], [0.083759783, -3.45893091, -1.677770& +&798], [-5.04339776, 1.668226632, 1.635956348], [-5.04339776, -1.645500514, 1.635956348], [-5.04339776, 1.668226632, -1.6& +&77770798], [-5.04339776, -1.645500514, -1.677770798], [0.429962433, 3.688462425, -0.020907225], [0.429962433, -3.6657363& +&06, -0.020907225], [0.429962433, 0.011363059, 3.65619214], [-3.576170013, 0.011363059, 3.65619214], [0.429962433, 0.0113& +&63059, -3.698006591], [-3.576170013, 0.011363059, -3.698006591], [-5.250203156, 0.011363059, 1.982158998], [-5.250203156& +&, 0.011363059, -2.023973448], [-1.57310379, 2.014429283, 3.65619214], [-1.57310379, -1.991703164, 3.65619214], [-1.57310& +&379, 2.014429283, -3.698006591], [-1.57310379, -1.991703164, -3.698006591], [-1.57310379, -3.665736306, 1.982158998], [-& +&1.57310379, 3.688462425, -2.023973448], [-1.57310379, -3.665736306, -2.023973448], [5.485183997, -0.01459992, -0.0259863& +&21], [1.253936948, 4.216647129, -0.025986321], [1.253936948, -4.24584697, -0.025986321], [1.253936948, -0.01459992, 4.20& +&5260728], [1.253936948, -0.01459992, -4.257233371], [3.696848571, 2.428311703, 2.416925302], [3.696848571, -2.457511543,& +& 2.416925302], [3.696848571, 2.428311703, -2.468897944], 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0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367,& +& 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.& +&178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.070& +&423299, 0.070423299, 0.180161591, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059& +&761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957& +&, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0& +&.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.17& +&8345189, 0.178345189, 0.070423299, 0.070423299, 0.180161591, 0.180161591, 0.180161591, 0.180161591, 0.151059761, 0.15105& +&9761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.18290395& +&7, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, & +&0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.1& +&78345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189 /) +real(wp), parameter, dimension(417) :: su_nitromethane_xtb = (/ -0.007464675, -0.00840715, -0.008054835, -0.008242566, -& +&0.004068478, -0.006677579, -0.007931129, -0.003235561, -0.006258814, -0.007911042, -0.003199881, -0.009327813, -0.007248& +&701, -0.006506018, -0.001991284, -0.008820218, -0.007531348, -0.006640513, -0.007631176, -0.007953615, -0.007642694, -0.& +&007965765, -0.008576373, -0.007243282, -0.008606401, -0.007227526, -0.005949347, -0.008037461, -0.005736208, -0.00804058& +&9, -0.008369674, -0.005815585, -0.006774783, -0.008326372, -0.004141731, -0.006662314, -0.006335659, -0.00752365, -0.006& +&221355, -0.007506983, -0.007924182, -0.007214973, -0.006846647, -0.006753108, -0.007147838, -0.00683982, -0.005894847, -& +&0.00772939, -0.005764776, -0.00773122, -0.010099702, -0.00404239, -0.007745474, -0.010162346, -0.003218516, -0.007702432& +&, -0.005834907, -0.007184948, -0.011681548, -0.003132817, -0.008358551, -0.00391822, -0.007330602, -0.00276286, -0.00720& +&017, -0.00692078, -0.006894625, -0.006364039, -0.006508871, -0.007537013, -0.00749525, -0.007500295, -0.008427583, -0.00& +&8038989, -0.00818429, -0.006811443, -0.007950829, -0.003111663, -0.006344802, -0.007951279, -0.002565925, -0.007244358, & +&-0.006473696, -0.003071106, -0.009205749, -0.007486382, -0.00658707, -0.002226681, -0.008796771, -0.007691249, -0.007951& +&207, -0.007718328, -0.007965265, -0.007209512, -0.00875226, -0.00717312, -0.008759539, -0.006220149, -0.008076356, -0.00& +&5953525, -0.008078307, -0.00662007, -0.006764563, -0.008476724, -0.00543931, -0.006694964, -0.008428955, -0.006398049, -& +&0.007548321, -0.006282223, -0.007514985, -0.007260007, -0.006822869, -0.00726282, -0.007178909, -0.006836833, -0.0064016& +&54, -0.006006136, -0.007746625, -0.005892261, -0.007751242, -0.005199387, -0.00774409, -0.010325711, -0.004437276, -0.00& +&7691248, -0.010332922, -0.006021579, -0.007203138, -0.00433625, -0.008329537, -0.011882778, -0.004140377, -0.007326118, & +&-0.003329785, -0.0072301, -0.006976096, -0.006939915, -0.00638939, -0.006495497, -0.007565375, -0.007525725, 0.003263012& +&, 0.003248398, 0.002807725, 5.9032e-05, 1.05e-07, 1.0366e-05, 2.1186e-05, 1.1777e-05, 0.005030885, 0.002059059, 0.004974& +&431, 0.00214162, 0.004255458, 0.002223756, 0.004167497, 0.002222246, 1.0062e-05, 0.000104739, 2.5898e-05, 0.000193169, 0& +&.003199958, 0.003136724, 0.003272343, 0.003257579, 0.002075225, 0.002259664, 0.001630767, 0.001715676, 0.005676023, 0.00& +&119666, 0.005456508, 0.001186228, 0.00584845, 0.001736858, 0.00558117, 0.002016477, 0.005964455, 0.00372502, 0.005737528& +&, 0.003964936, 0.005667601, 0.003701508, 0.005426997, 0.003792271, 0.007169987, 0.006710605, 0.007250312, 0.006639991, 0& +&.000484582, 0.000222383, 0.000713844, 0.000460432, 0.003813387, 0.002888337, 0.003007134, 0.001084504, 0.003143693, 0.00& +&1260751, 0.00117107, 0.000609984, 0.00366612, 0.00356385, 0.00339249, 0.003236621, 2.781e-06, 7.697e-06, 7.1665e-05, 0.0& +&0283868, 0.004036269, 0.003761467, 0.003020734, 0.0048005, 0.005160969, 0.005202042, 0.003226535, 0.003694435, 0.0021567& +&26, 0.003320061, 0.003039369, 0.003875041, 0.005530525, 0.003551578, 0.005321659, 0.003135334, 0.004993918, 0.002368994,& +& 0.004820368, 0.002845311, 0.003289957, 0.002594077, 0.002402372, 0.002253983, 0.003736857, 0.003665436, 0.003829717, 0.& +&003751826, 0.005006288, 0.004874028, 0.004249744, 0.004111017, 0.004637159, 0.004788217, 0.0046624, 0.004622282, 0.00560& +&3824, 0.003193273, 0.005564887, 0.002651081, 0.002319956, 0.002420346, 0.003227131, 0.002751983, 0.003581964, 0.00166999& +&9, 0.004343871, 0.001781089, 0.004375583, 0.001156448, 0.004706301, 0.000930333, 0.005411294, -8.665e-05, 0.005274651, -& +&5.5278e-05, 0.00162207, 0.0003396, 0.001437101, 0.000365613, 0.005176077, 0.00505989, 0.005116342, 0.005062332, 0.004441& +&217, 0.003826529, 0.004630765, 0.004593033, 0.001990836, 0.000111801, 0.004518213, -0.00066463, 0.00540586, 0.004780654,& +& 0.004977342, 0.005492925, 0.005039307, 0.005188024, 0.004035477, 0.003983375, 0.001758638, 0.001679437, 0.0003093, 0.00& +&7769437, 0.00344876, 0.00067072, 0.007923361, 0.005745202, 0.00657312, 0.005234768, 0.001225848, 0.00010036, 0.007549239& +&, 0.006203356, 0.007612919, 0.007653866, 0.00076293, 0.004124064, 1.9645e-05, 0.006351053, 0.007572585, 0.001586509, 0.0& +&07455613, 0.001111993, 7.5519e-05, 0.007454488, 0.008695357, 0.00779333, 0.006636679, 7.16e-07, 0.004984709, 0.000528343& +&, 0.007866883, 0.008126257, 0.001033847, 0.007016356, 0.008021377, 0.004365129, 0.006031065, 0.005049123, 0.000158599, 0& +&.003613105, 0.007412269, 0.002544373, 0.007525821, 0.000219627, 0.007683567, 0.00128832, 0.001890131, 0.007790627, 0.004& +&791776, 0.000120148, 0.005271502, 0.003478662, 0.007332063, 0.006709474, 0.007909476, 0.007968358, 0.000952344, 0.003771& +&107, 0.006893721, 0.007419723, 0.002258417, 0.000204377, 0.006551787, 0.000972775, 1.54e-05, 0.007128315, 0.007872266, 0& +&.007614749, 0.005737885, 0.006278057, 0.001763136, 0.007916015, 0.007589816, 0.001843882, 0.006955138, 0.007760544, 0.00& +&5543405, 0.006208852, 0.003208977, 0.002318702, 0.007490453, 0.004433644, 0.007387414, 0.000120059, 0.00833097, 0.008065& +&027, 0.002050743, 0.007347095, 0.000787251, 0.008378314, 0.008781176, 0.008284557, 0.008657945, 0.000149177, 0.002639671& +&, 0.002214507, 0.002200932, 0.000843972, 0.008339558, 0.002859465, 0.008320778, 0.002118773, 0.008296292, 0.007075383, 0& +&.007524329, 0.005548745, 0.008603805, 0.00839224, 0.008545965, 0.007681097, 0.00445576, 0.000356342, 0.002319895, 1.14e-& +&06, 0.006402796, 0.005599244, 9.082e-05, 6.12e-07, 0.008372472, 0.00796682, 0.007353936, 0.008767628, 0.008783885, 0.003& +&94069, 0.001718976 /) +real(wp), parameter, dimension(417) :: spot_nitromethane_xtb = (/ -0.101680964, -0.071440755, -0.040031559, -0.039004373& +&, -0.092839983, -0.018255426, -0.087896222, -0.091621263, -0.012837454, -0.087365576, -0.010103792, -0.05009272, -0.0322& +&76256, -0.060381113, -0.009476276, -0.048892568, -0.030901535, -0.059347048, -0.061626612, -0.07884698, -0.06102312, -0.& +&078549576, -0.102389663, -0.09982642, -0.10219123, -0.099671887, -0.011814839, -0.093478353, -0.008166313, -0.093291315,& +& -0.087526052, 0.024363824, -0.088359392, -0.08667803, 0.03280623, -0.087738516, -0.051599968, -0.074624013, -0.04955572& +&4, -0.073700196, -0.067210684, -0.024820229, -0.077017252, -0.065755738, -0.021773405, -0.076185887, -0.044725994, -0.08& +&4746812, -0.042577727, -0.084290261, -0.100956299, 0.028708055, -0.095569727, -0.100401379, 0.044560209, -0.095247723, -& +&0.039630717, -0.088435145, -0.108912311, 0.037772418, -0.097906692, 0.015053645, -0.075004074, 0.016041081, -0.074075818& +&, -0.096294787, -0.095837329, -0.057671076, -0.056294851, -0.068902883, -0.067899413, -0.101867291, -0.072360998, -0.039& +&429415, -0.038869732, -0.019505186, -0.088118503, -0.093095354, -0.014627652, -0.087679814, -0.091244567, -0.031964286, & +&-0.060148828, -0.008936669, -0.049304962, -0.03111048, -0.059409321, -0.009097721, -0.048393563, -0.062742266, -0.079533& +&802, -0.062219143, -0.079284043, -0.099990935, -0.102648701, -0.099836961, -0.102406665, -0.014495237, -0.093796034, -0.& +&011264463, -0.093638706, 0.024322649, -0.088375325, -0.087416617, 0.032272786, -0.087819127, -0.086479611, -0.052246584,& +& -0.074977954, -0.050507698, -0.074230842, -0.025054793, -0.077066195, -0.06650914, -0.022499478, -0.076407543, -0.06493& +&8053, -0.04604491, -0.085192017, -0.04415338, -0.084815838, 0.025924463, -0.095738759, -0.101344851, 0.0402877, -0.09545& +&0141, -0.100575579, -0.041514918, -0.088927306, 0.031722402, -0.098140916, -0.109649248, 0.015993033, -0.074734114, 0.01& +&6115233, -0.07392052, -0.096381786, -0.095901288, -0.057829068, -0.056763806, -0.069611183, -0.068763412, -0.106441114, & +&0.016488314, 0.012508295, 0.083309781, -0.108862471, 0.081610263, -0.104903828, -0.104788803, 0.039112744, -0.008774512,& +& 0.038800613, -0.008844944, 0.031141517, -0.009586154, 0.031107625, -0.009333491, -0.05036852, -0.044429186, -0.04672848& +&3, -0.040138573, -0.109174261, -0.110513049, -0.108107457, -0.109246461, -0.072360767, -0.073099226, -0.069843893, -0.07& +&0037727, 0.006058155, -0.065793963, 0.00713135, -0.065136883, 0.009788535, -0.06222336, 0.01161042, -0.060111097, 0.0651& +&18575, -0.048506204, 0.063509925, -0.048872123, 0.05637198, -0.046533995, 0.055237131, -0.046015835, 0.017760731, 0.0214& +&32486, 0.030087713, 0.034995272, -0.115904458, -0.118310908, 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-0.006766009, 0.098789792, -0.001360508, 0.099203013, 0.002750& +&011, 0.091019779, 0.090077578, 0.092642205, 0.091190895, 0.086811378, 0.090216655, 0.089777374, 0.089737215, 0.111779375& +&, 0.052593398, 0.082411629, 0.041928878, 0.093783764, 0.087743678, 0.079635188, 0.075276771, 0.070916313, 0.067524246, 0& +&.051060564, 0.051895324, 0.069734826, 0.070813271, 0.120187491, 0.082717959, 0.100117545, 0.113235172, 0.099007865, 0.06& +&984487, 0.098646928, 0.092702615, 0.107523613, 0.10327299, 0.090126447, 0.077475537, 0.087641227, 0.076251066, 0.1186554& +&7, 0.113399234, 0.122070009, 0.105595142, 0.101142276, 0.055386314, 0.105793897, 0.11545742, 0.10614793, 0.090921013, 0.& +&080751516, 0.098241676, 0.082672379, 0.11742931, 0.100368385, 0.071658937, 0.093217535, 0.070523555, 0.116652226, 0.1062& +&09718, 0.096510224, 0.063432658, 0.109118962, 0.10668391, 0.093545672, 0.113576132, 0.090009213, 0.089937697, 0.08342417& +&5, 0.119809288, 0.081294766, 0.101457217, 0.109748313, 0.098629264, 0.067976436, 0.109901822, 0.099384075, 0.093075791, & +&0.088295311, 0.075867234, 0.086421356, 0.075021406, 0.117390165, 0.113062344, 0.103650362, 0.100144468, 0.053060467, 0.1& +&17506277, 0.106259478, 0.101903474, 0.087792865, 0.09039662, 0.079833356, 0.098401259, 0.081898993, 0.097818441, 0.06965& +&6381, 0.09232889, 0.069158661, 0.114288004, 0.105880637, 0.095008312, 0.062031438, 0.107926602, 0.108079594, 0.114277146& +&, 0.089791471, 0.087271896, 0.082464054, 0.127060622, 0.100863738, 0.111528725, 0.094766124, 0.113176888, 0.097982913, 0& +&.103114161, 0.098494926, 0.103570754, 0.099039114, 0.113398865, 0.122368909, 0.122921514, 0.119550661, 0.122109614, 0.11& +&1525056, 0.095638418, 0.11205903, 0.096901817, 0.1052735, 0.098527956, 0.107354996, 0.101078279, 0.106553918, 0.09608463& +&8, 0.107548526, 0.097571699, 0.112080172, 0.097595095, 0.115123425, 0.10213037, 0.117107554, 0.118248723, 0.126540613, 0& +&.128291025, 0.107474028, 0.096073555, 0.116489071, 0.100889387, 0.102250628, 0.104109217, 0.107618406 /) diff --git a/DB/xtb/nonane.fh b/DB/xtb/nonane.fh new file mode 100644 index 0000000..90c9842 --- /dev/null +++ b/DB/xtb/nonane.fh @@ -0,0 +1,949 @@ +!>COSMO file for nonane from xtb +real(wp), parameter :: area_nonane_xtb = 430.5881471242391, volume_nonane_xtb = 0, energy_nonane_xtb = -29.4924364688 +integer, parameter, dimension(29) :: aid_nonane_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, & +&19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29 /) +real(wp), parameter, dimension(29,3) :: axyz_nonane_xtb = reshape(btoa*(/ [-5.299742622e-05, 0.65043707474187, -0.006825& +&38382241], [-2.41166935336169, -0.93907922261196, 0.00772071049418], [2.41181850574248, -0.93869673266597, 0.00423387587& +&849], [-4.82389527149852, 0.64879955006315, -0.00058131782438], [4.82374204807671, 0.64961511317773, -0.01019251645519],& +& [-7.2367611631202, -0.93967858883117, 0.01476805140873], [7.23704157189739, -0.93829533532145, 0.0018563159206], [-9.63& +&409626486217, 0.67034483892253, 0.00542389739548], [9.63395678725654, 0.67227671945119, -0.01367285336006], [-0.00131087& +&888927, 1.88375061323987, -1.68029676160028], [0.00099865314321, 1.91047966463424, 1.64659045545915], [-2.41342018473445& +&, -2.19776886001495, -1.64677456638087], [-2.40904793039271, -2.17383892870608, 1.68016728633763], [2.41277995562767, -2& +&.17200793231157, 1.67774321902359], [2.41043200069712, -2.19882029153146, -1.64916009204136], [-4.82887186042943, 1.8836& +&8054809612, -1.67317846929061], [-4.82404343298593, 1.90840346493123, 1.65347097134371], [4.82678101103633, 1.9106415586& +&2293, 1.64279106327362], [4.82522637283317, 1.88311883496183, -1.6838193136145], [-7.23075032636792, -2.17188381197646, & +&1.68644523086294], [-7.23504187797527, -2.19754806197844, -1.63769263342052], [7.23457267881121, -2.16896152181127, 1.67& +&469109711978], [7.23229724569236, -2.19777143462273, -1.64938271717806], [-9.70593389297049, 1.87789867291972, -1.676612& +&44812926], [-11.33852217539866, -0.50386280051335, 0.01712189815189], [-9.70115098389105, 1.90428096866186, 1.6684075804& +&0705], [11.33863670462106, -0.50159997041413, -0.00460682022012], [9.70419734042888, 1.90755769104296, 1.64816752541146]& +&, [9.70208771843993, 1.87852817984376, -1.69680328515075] /), shape(axyz_nonane_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(29) :: aelement_nonane_xtb = (/ 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'h',& +& 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(1295) :: sid_nonane_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& +&, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& +&, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& +&, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3& +&, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4& +&, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5& +&, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6& +&, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6& +&, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7& +&, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8& +&, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8& +&, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9& +&, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9& +&, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 10, 10, 10, 10, 10, 10, 10, & +&10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, & +&11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, & +&11, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, & +&12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, & +&13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 14, 14, 14, 14, 14, 14, 14, 14, 14, & +&14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 15, 15, & +&15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, & +&15, 15, 15, 15, 15, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, & +&16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, & +&17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, & +&18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 19, 19, 19, 19, & +&19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, & +&19, 19, 19, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, & +&20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, & +&21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, & +&22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 23, & +&23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, & +&23, 23, 23, 23, 23, 23, 23, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, & +&24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, & +&25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 26, 26, 26, & +&26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, & +&26, 26, 26, 26, 26, 26, 26, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, & +&27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, & +&28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 29, 29, & +&29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, & +&29, 29, 29, 29, 29, 29, 29 /) +real(wp), parameter, dimension(1295,3) :: sxyz_nonane_xtb = reshape(btoa*(/ [-5.2997e-05, 4.881684124, -0.006825384], [-& +&5.2997e-05, 0.650437075, 4.224421666], [-5.2997e-05, 0.650437075, -4.238072433], [2.442858626, 3.093348698, 2.436086239]& +&, [-2.44296462, 3.093348698, 2.436086239], [2.442858626, 3.093348698, -2.449737007], [-2.44296462, 3.093348698, -2.44973& +&7007], [0.783216988, 1.433707061, 4.076852842], [-0.783322983, 1.433707061, 4.076852842], [0.783216988, -0.132832911, 4.& +&076852842], [-0.783322983, -0.132832911, 4.076852842], [0.783216988, 1.433707061, -4.09050361], [-0.783322983, 1.4337070& +&61, -4.09050361], [0.783216988, -0.132832911, -4.09050361], [-0.783322983, -0.132832911, -4.09050361], [0.783216988, 4.7& +&34115301, 0.776444602], [-0.783322983, 4.734115301, 0.776444602], [0.783216988, 4.734115301, -0.79009537], [-0.783322983& +&, 4.734115301, -0.79009537], [2.921289026, 3.571779099, 0.90694327], [-2.921395021, 3.571779099, 0.90694327], [2.9212890& +&26, 3.571779099, -0.920594038], [-2.921395021, 3.571779099, -0.920594038], [0.913715656, 3.571779099, 2.91451664], [-0.9& +&13821651, 3.571779099, 2.91451664], [0.913715656, 3.571779099, -2.928167408], [-0.913821651, 3.571779099, -2.928167408],& +& [1.674206918, 2.32469699, 3.499905154], [-1.674312913, 2.32469699, 3.499905154], [1.674206918, -1.023822841, 3.49990515& +&4], [-1.674312913, -1.023822841, 3.499905154], [1.674206918, 2.32469699, -3.513555922], [-1.674312913, 2.32469699, -3.51& +&3555922], [1.674206918, -1.023822841, -3.513555922], [-1.674312913, -1.023822841, -3.513555922], [1.674206918, 4.1571676& +&13, 1.667434532], [-1.674312913, 4.157167613, 1.667434532], [1.674206918, 4.157167613, -1.681085299], [-1.674312913, 4.1& +&57167613, -1.681085299], [2.024044544, 4.366144374, -0.006825384], [-2.024150539, 4.366144374, -0.006825384], [2.0240445& +&44, 0.650437075, 3.708881916], [-2.024150539, 0.650437075, 3.708881916], [2.024044544, 0.650437075, -3.722532683], [-2.0& +&24150539, 0.650437075, -3.722532683], [-5.2997e-05, 2.674534616, 3.708881916], [-5.2997e-05, -1.373660467, 3.708881916],& +& [-5.2997e-05, 2.674534616, -3.722532683], [-5.2997e-05, -1.373660467, -3.722532683], [-5.2997e-05, 4.366144374, 2.01727& +&2158], [-5.2997e-05, 4.366144374, -2.030922926], [-2.411669353, -5.170326272, 0.00772071], [-2.411669353, -0.939079223, & +&4.23896776], [-2.411669353, -0.939079223, -4.223526339], [0.03124227, -3.381990846, 2.450632333], [-4.854580976, -3.3819& +&90846, 2.450632333], [0.03124227, -3.381990846, -2.435190913], [-4.854580976, -3.381990846, -2.435190913], [-1.628399368& +&, -0.155809237, 4.091398936], [-3.194939339, -0.155809237, 4.091398936], [-1.628399368, -1.722349208, 4.091398936], [-3.& +&194939339, -1.722349208, 4.091398936], [-1.628399368, -0.155809237, -4.075957515], [-3.194939339, -0.155809237, -4.07595& +&7515], [-1.628399368, -1.722349208, -4.075957515], [-3.194939339, -1.722349208, -4.075957515], [-1.628399368, -5.0227574& +&48, 0.790990696], [-3.194939339, -5.022757448, 0.790990696], [-1.628399368, -5.022757448, -0.775549275], [-3.194939339, & +&-5.022757448, -0.775549275], [0.50967267, -3.860421246, 0.921489364], [-5.333011377, -3.860421246, 0.921489364], [0.5096& +&7267, -3.860421246, -0.906047943], [-5.333011377, -3.860421246, -0.906047943], [-1.497900699, -3.860421246, 2.929062734]& +&, [-3.325438007, -3.860421246, 2.929062734], [-1.497900699, -3.860421246, -2.913621313], [-3.325438007, -3.860421246, -2& +&.913621313], [-0.737409438, 0.735180693, 3.514451248], 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[11.338636705, -1.595339284, -2.012422682], [11.338636705, -2.5094& +&15832, 1.089132493], [11.338636705, -2.509415832, -1.098346133], [9.70419734, 4.193950094, 1.648167525], [9.70419734, 1.& +&907557691, 3.934559928], [11.02424661, 3.22760696, 2.968216795], [8.384148071, 3.22760696, 2.968216795], [10.127444323, & +&2.330804673, 3.854819787], [9.280950358, 2.330804673, 3.854819787], [10.127444323, 1.484310709, 3.854819787], [9.2809503& +&58, 1.484310709, 3.854819787], [10.127444323, 4.114209953, 2.071414508], [9.280950358, 4.114209953, 2.071414508], [10.12& +&7444323, 4.114209953, 1.224920543], [9.280950358, 4.114209953, 1.224920543], [11.910849602, 2.330804673, 2.071414508], [& +&11.28277078, 3.486131131, 2.141930637], [8.125623901, 3.486131131, 2.141930637], [11.28277078, 3.486131131, 1.154404414]& +&, [8.125623901, 3.486131131, 1.154404414], [11.28277078, 2.401320802, 3.226740965], [8.125623901, 2.401320802, 3.2267409& +&65], [11.28277078, 1.41379458, 3.226740965], [8.125623901, 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-0.0041664& +&56, 0.001622085, -0.000258, 0.004048516, -0.004645033, 0.002143877, 0.00397839, 0.004877939, 0.00273104, 0.004648027, -0& +&.003063025, 0.00081381, 0.002847511, 0.004626581, -0.001575168, 0.003774239, 0.000547358, 0.003324585, 0.002148746, 0.00& +&0230815, 0.003423384, 0.002659769, 0.004314008, -0.001169368, 0.004363043, 0.005581352, 0.000889475, 0.004338721, 0.0043& +&20883, -7.2504e-05, -0.000110614, 0.002477779, -0.001392119, 0.002470066, -0.001402463, 0.005011721, 0.005765337, 0.0050& +&05383, 0.005760511, 0.005257668, 0.005251573, 0.003359166, 0.004293565, 0.003335464, 0.004274241, 0.001891443, 0.0018602& +&55, 0.002577875, 0.002548596, 0.003711778, 0.003697538, 0.003712229, 0.005451818, 0.003693559, 0.005441472, 0.004383027,& +& 0.003706133, 0.005858555, 0.00230233, 0.002276649, 0.004957188, 0.004943371, -0.001243464, -0.001297776, 0.000456535, 0& +&.000430601, 0.002823774, 0.002620408, 0.00473323, 0.001938612, 0.003851218, 0.002860688, 0.002046943, 0.000701888, 0.003& +&919593, 0.003041419, 0.002246595, 0.001092209, 0.002095391, 0.003890833, -5.2558e-05, 0.001637817, -0.004167041, 0.00405& +&1455, -0.000274789, 0.002144019, -0.00467805, 0.004878894, 0.003975471, 0.004648135, 0.002722543, 0.000807104, -0.003088& +&953, 0.004631688, 0.002845444, 0.003782307, -0.001591462, 0.003334447, 0.000548442, 0.002163915, 0.00342141, 0.000213777& +&, 0.002665941, 0.004310671, -0.001185207, 0.004364517, 0.002739887, 0.00271077, 0.004727791, 0.001946024, 0.003909699, 0& +&.002933116, 0.002154771, 0.000834144, 0.002144453, 0.000974476, 0.00386086, 0.00297666, 0.002081978, 0.00153493, 0.00384& +&7332, -0.000110455, 0.004078909, -0.000195895, 0.002219314, -0.004477083, 0.004877638, 0.00397839, 0.004674474, 0.002768& +&974, 0.000937146, -0.002878256, 0.004599074, 0.002809518, 0.003772422, -0.001577402, 0.003260121, 0.000447442, 0.0021043& +&71, 0.003486743, 0.000330705, 0.00269601, 0.004340898, -0.000999316, 0.00433637 /) diff --git a/DB/xtb/nonanol.fh b/DB/xtb/nonanol.fh new file mode 100644 index 0000000..696db59 --- /dev/null +++ b/DB/xtb/nonanol.fh @@ -0,0 +1,1007 @@ +!>COSMO file for nonanol from xtb +real(wp), parameter :: area_nonanol_xtb = 454.3963696991765, volume_nonanol_xtb = 0, energy_nonanol_xtb = -33.5543460404 +integer, parameter, dimension(30) :: aid_nonanol_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18,& +& 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30 /) +real(wp), parameter, dimension(30,3) :: axyz_nonanol_xtb = reshape(btoa*(/ [11.48457523041257, 0.50798904826698, 0.10555& +&160836236], [-0.41974482890104, -0.69683912027394, -0.10950569163011], [2.01738228672231, 0.85233696741308, -0.116492014& +&76285], [-2.80518307667389, 0.93096852101535, -0.12817613626537], [4.39485956489787, -0.78688636035539, -0.0767295199005& +&1], [-5.23904223065436, -0.62220858658658, -0.07110374671547], [6.83395578492564, 0.76127195268631, -0.01913321423928], & +&[-7.63005596599035, 0.9986689526089, -0.07768813135109], [9.16956975004022, -0.91415680011905, 0.04011363877019], [-10.0& +&4723486388353, -0.57931005290856, 0.00096213214552], [-0.4429146739092, -1.92524125407515, 1.56735255224839], [-0.436537& +&67558944, -1.96071233077748, -1.75976541562428], [2.03067021477597, 2.11668908642359, 1.53305715473613], [2.052977868441& +&02, 2.07751830956899, -1.79482772641099], [-2.77223093713571, 2.21304261580337, 1.50786854171248], [-2.79966544940582, 2& +&.14057798416586, -1.81874848800707], [4.33442960963428, -2.03553291948156, 1.58335225796371], [4.40258281998677, -2.0268& +&5140114782, -1.74450679975114], [-5.23995043577627, -1.83362328069686, 1.6186048014761], [-5.2766762525349, -1.904383409& +&74045, -1.7072494420489], [6.92865125878827, 2.00196773510897, -1.68101531665118], [6.83632143744575, 1.98830081530681, & +&1.65882932548042], [-7.5844025954903, 2.28595650871957, 1.55133375273628], [-7.63511826414515, 2.20008845723565, -1.7715& +&8804263682], [9.07684189674936, -2.21001618015116, 1.66605125983348], [9.27017649933376, -2.0669613395492, -1.6780419124& +&2484], [-11.73658771631073, 0.6164792420349, -0.00602381256304], [-10.15720825899341, -1.84419086283019, -1.636294962773& +&12], [-10.10682332873088, -1.7531848830558, 1.70719132266667], [11.49638233197115, 1.46824258539087, 1.65662202562437] /& +&), shape(axyz_nonanol_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(30) :: aelement_nonanol_xtb = (/ 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c'& +&, 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(1382) :: sid_nonanol_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & +&1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & +&1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & +&2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, & +&3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, & +&4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, & +&4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, & +&5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, & +&6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, & +&7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, & +&8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, & +&8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, & +&9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, & +&9, 9, 9, 9, 9, 9, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10& +&, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10& +&, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 11, 11, 11, 11, 11& +&, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11& +&, 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12& +&, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13& +&, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14& +&, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 15, 15, 15, 15& +&, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15& +&, 15, 15, 15, 15, 15, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16& +&, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17& +&, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 18, 18, 18, 18, 18, 18, 18, 18& +&, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18& +&, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19& +&, 19, 19, 19, 19, 19, 19, 19, 19, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20& +&, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21& +&, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 22, 22, 22, 22& +&, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22& +&, 22, 22, 22, 22, 22, 22, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23& +&, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24& +&, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 25, 25, 25, 25& +&, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25& +&, 25, 25, 25, 25, 25, 25, 25, 25, 25, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26& +&, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27& +&, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 28& +&, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28& +&, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29& +&, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30& +&, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30& +&, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30 /) +real(wp), parameter, dimension(1382,3) :: sxyz_nonanol_xtb = reshape(btoa*(/ [14.945756875, 0.507989048, 0.105551608], [& +&11.48457523, 3.969170692, 0.105551608], [11.48457523, 0.507989048, 3.566733252], [11.48457523, 0.507989048, -3.355630036& +&], [13.482889384, 2.506303202, 2.103865762], [9.486261076, 2.506303202, 2.103865762], [13.482889384, -1.490325106, 2.103& +&865762], [13.482889384, 2.506303202, -1.892762546], [9.486261076, 2.506303202, -1.892762546], [13.482889384, -1.49032510& +&6, -1.892762546], [12.12529407, 1.148707887, 3.446021203], [10.843856391, 1.148707887, 3.446021203], [12.12529407, -0.13& +&2729791, 3.446021203], [10.843856391, -0.132729791, 3.446021203], [12.12529407, 1.148707887, -3.234917986], [10.84385639& +&1, 1.148707887, -3.234917986], [12.12529407, -0.132729791, -3.234917986], [10.843856391, -0.132729791, -3.234917986], [1& +&2.12529407, 3.848458643, 0.746270447], [10.843856391, 3.848458643, 0.746270447], [12.12529407, -2.832480546, 0.746270447& +&], [12.12529407, 3.848458643, -0.535167231], [10.843856391, 3.848458643, -0.535167231], [12.12529407, -2.832480546, -0.5& +&35167231], [14.825044825, 1.148707887, 0.746270447], [14.825044825, -0.132729791, 0.746270447], [14.825044825, 1.1487078& +&87, -0.535167231], [14.825044825, -0.132729791, -0.535167231], [13.87424789, 2.897661708, 0.853019023], [13.87424789, -1& +&.881683611, 0.853019023], [13.87424789, 2.897661708, -0.641915806], [13.87424789, -1.881683611, -0.641915806], [13.87424& +&789, 1.255456463, 2.495224268], [13.87424789, -0.239478366, 2.495224268], [13.87424789, 1.255456463, -2.284121051], [13.& +&87424789, -0.239478366, -2.284121051], [12.232042645, -1.881683611, 2.495224268], [12.232042645, 2.897661708, -2.2841210& +&51], [10.737107816, 2.897661708, -2.284121051], [12.232042645, -1.881683611, -2.284121051], [12.854128371, 1.877542189, & +&2.974075055], [10.115022089, 1.877542189, 2.974075055], [12.854128371, -0.861564093, 2.974075055], [12.854128371, 1.8775& +&42189, -2.762971838], [10.115022089, 1.877542189, -2.762971838], [12.854128371, -0.861564093, -2.762971838], [12.8541283& +&71, 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-3.0732341& +&52, 3.027240592], [-9.683576346, -1.329937901, 3.913843584], [-10.530070311, -1.329937901, 3.913843584], [-9.683576346, & +&-2.176431865, 3.913843584], [-10.530070311, -2.176431865, 3.913843584], [-9.683576346, -3.959837145, 2.130438305], [-10.& +&530070311, -3.959837145, 2.130438305], [-9.683576346, -3.959837145, 1.28394434], [-10.530070311, -3.959837145, 1.2839443& +&4], [-12.31347559, -2.176431865, 2.130438305], [-8.528249889, -3.331758323, 2.200954434], [-11.685396768, -3.331758323, & +&2.200954434], [-11.685396768, -3.331758323, 1.213428211], [-8.528249889, -1.259421772, 3.285764762], [-11.685396768, -1.& +&259421772, 3.285764762], [-8.528249889, -2.246947994, 3.285764762], [-11.685396768, -2.246947994, 3.285764762], [-9.6130& +&60217, -3.331758323, 3.285764762], [-10.60058644, -3.331758323, 3.285764762], [-9.202121924, -0.848483478, 3.602084711],& +& [-11.011524734, -0.848483478, 3.602084711], [-9.202121924, -2.657886288, 3.602084711], [-11.011524734, -2.657886288, 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+&9629314, 1.044995603, 3.863274287], [11.07313535, 1.044995603, 3.863274287], [11.919629314, 3.674894847, 2.079869008], [& +&11.07313535, 3.674894847, 2.079869008], [11.919629314, 3.674894847, 1.233375043], [11.07313535, 3.674894847, 1.233375043& +&], [13.703034594, 1.891489568, 2.079869008], [13.703034594, 1.044995603, 2.079869008], [13.703034594, 1.891489568, 1.233& +&375043], [13.074955772, 3.046816025, 2.150385137], [9.917808892, 3.046816025, 2.150385137], [13.074955772, 3.046816025, & +&1.162858914], [9.917808892, 3.046816025, 1.162858914], [13.074955772, 1.962005697, 3.235195465], [9.917808892, 1.9620056& +&97, 3.235195465], [13.074955772, 0.974479474, 3.235195465], [9.917808892, 0.974479474, 3.235195465], [11.990145443, 3.04& +&6816025, 3.235195465], [11.002619221, 3.046816025, 3.235195465], [11.990145443, -0.110330854, 3.235195465], [11.00261922& +&1, -0.110330854, 3.235195465], [12.401083737, 2.37294399, 3.551515414], [10.591680927, 2.37294399, 3.551515414], [12.401& 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0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761& +&, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0& +&.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.17& +&6514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.17651& +&4367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.17834518& +&9, 0.178345189, 0.178345189 /) +real(wp), parameter, dimension(1382) :: su_nonanol_xtb = (/ -0.007848915, -0.003186697, -0.005307549, -0.010452285, -0.0& +&05002018, -0.003051099, -0.006210906, -0.00855049, -0.00021586, -0.009967577, -0.000482618, -0.000657888, -0.004225727, & +&-0.004038069, -0.009762834, -0.010065069, -0.010370605, -0.004204379, -0.003211668, -0.003335722, -0.000957708, -0.00462& +&6219, -0.004986421, -0.000734716, 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0.006719404, 0.023394785, 0.013590529, 0.018079241, 0.021799086, 0.026& +&179316, 0.013035608, 0.020933215, 0.009178561, 0.018768612, 0.019693692, -0.002225332, 0.023596975, 0.00506418, 0.019305& +&854, -0.012117513, 0.023582938, 0.014936951, 0.02356499, -0.004644052, 0.024605719, 0.026644335, 0.017499439, 0.01488024& +&6, 0.007324503, -0.007918555, -0.012985179, 0.010091587, -0.016687084, -0.006725646, -0.009196388, -0.001367405, 0.00457& +&1927, 0.012112754, 0.002390679, 0.009036954, -0.049441489, -0.016267154, -0.015159854, 0.014679099, -0.042522293, 0.0033& +&99204, -0.025080735, 0.008294126, -0.002560946, 0.00505797, -0.03264687, -0.00535801, -0.010927708, 0.004827443, -0.0043& +&05307, 0.010111023, -0.027779883, 0.013497344, -0.005030614, 0.014473793, -0.03162034, -0.022080908, 0.001907933, -0.047& +&170909, -0.018545497, -0.001174069, 0.003877916, 0.007350736, 0.003264304, 0.006436556, 0.006212328, 0.002314943, 0.0017& +&92866, 0.001182086, 0.004758436, 0.001073439, 0.004675958, 0.00759315, 0.006798757, 0.007531861, 0.006741063, 0.00724701& +&6, 0.007168307, 0.006325973, 0.00533461, 0.006060439, 0.005075654, 0.004227623, 0.003917515, 0.004809931, 0.004444608, 0& +&.005893114, 0.005732299, 0.007386618, 0.005543396, 0.007247159, 0.005423717, 0.006452072, 0.007716244, 0.005455613, 0.00& +&4462273, 0.004063935, 0.006845647, 0.006681384, 0.00127433, 0.000805641, 0.002922242, 0.002686643, 0.005203325, 0.004629& +&55, 0.004351118, 0.006716717, 0.002753798, 0.004001205, 0.004951632, 0.005825996, 0.003639547, 0.004628866, 0.005429859,& +& 0.006155192, 0.004118319, -0.001333387, 0.003898997, 0.002568489, 0.00596387, -0.00247329, 0.004052392, 0.002087736, 0.& +&005969457, 0.006191805, 0.006936057, -0.001003875, 0.002731995, 0.004950689, 0.006606383, 0.003285858, 0.005251122, 0.00& +&6724698, 0.000971532, 0.005760128, 0.00316236, 0.005543851, 0.004287724, 0.002402513, 0.005334463, 0.004599736, 0.000797& +&638, 0.006379605, 0.00656807, 0.005315346, 0.005801363, 0.005277281, 0.007196199, 0.004155951, 0.005156544, 0.006111182,& +& 0.006795335, 0.00574691, 0.006389392, 0.00359357, 0.004549833, 0.004294037, 0.003182989, 0.006144719, 0.003689992, -0.0& +&00583884, 0.004824356, 0.003426439, 0.006577712, 0.006978024, 0.007566816, 0.000773218, 0.003836454, 0.006040516, 0.0073& +&40785, 0.005845348, 0.007083875, 0.002056593, 0.006089693, 0.00338629, 0.005581094, 0.004260546, 0.003852757, 0.0062059,& +& -0.001718556, 0.005080503, 0.002280135, 0.007267734, 0.007080607, -0.001903929, 0.057158171, 0.083071012, 0.07231371, 0& +&.084217076, 0.029338314, 0.083927056, 0.087673912, 0.07485262, 0.079273057, 0.065619676, 0.069087503, 0.040833607, 0.044& +&524404, 0.028755565, 0.007658414, -0.011686432, 0.054480102, 0.069764164, 0.020429827, 0.036781678, 0.067041749, 0.08304& +&1323, 0.052692146, 0.072268146, 0.083261948, 0.087242854, 0.03922611, 0.047674818, 0.08101028, 0.088870722, 0.058427483,& +& 0.069899711, 0.071360654, 0.078956209, 0.012495679, 0.021221214, 0.054469446, 0.074922426, 0.018679403, 0.048581369, 0.& +&058410422, 0.027832085, 0.072531953, 0.083525394, 0.044587618, 0.088403198, 0.063993935, 0.079988242, 0.010221631 /) diff --git a/DB/xtb/octane.fh b/DB/xtb/octane.fh new file mode 100644 index 0000000..8f4fb1e --- /dev/null +++ b/DB/xtb/octane.fh @@ -0,0 +1,863 @@ +!>COSMO file for octane from xtb +real(wp), parameter :: area_octane_xtb = 390.6123804183077, volume_octane_xtb = 0, energy_octane_xtb = -26.3277859823 +integer, parameter, dimension(26) :: aid_octane_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, & +&19, 20, 21, 22, 23, 24, 25, 26 /) +real(wp), parameter, dimension(26,3) :: axyz_octane_xtb = reshape(btoa*(/ [-1.17883767205915, -0.83446182407384, -0.0014& +&9232932786], [1.17881197768625, 0.83417446009385, 0.00159449859316], [-3.64192386526988, 0.67328517457457, -0.0011118832& +&5659], [3.64197472217362, -0.67340211339149, -0.00063890440121], [-6.0014304599952, -0.99354166836001, -0.00214078600526& +&], [6.00133790657182, 0.99358983557281, 0.0050868731271], [-8.45010476380464, 0.53721305615127, -0.00308271462698], [8.4& +&5013599555041, -0.53698870381749, 0.00209331014701], [-1.13817055125977, -2.08220816046899, 1.66074173842447], [-1.13645& +&755688153, -2.07861413657635, -1.66637488015576], [1.13704527517422, 2.07729991102755, 1.66726671471817], [1.13745166689& +&421, 2.08297149318213, -1.6598402589037], [-3.68523865502562, 1.92054058149418, -1.66394734803151], [-3.6856991561325, 1& +&.91902168058583, 1.66286335728751], [3.68665011515706, -1.91568882091667, -1.66716656809325], [3.68455592073377, -1.9241& +&1496829032, 1.65963433004838], [-5.95745262474292, -2.23790395385731, 1.65993811505892], [-5.95609539386027, -2.23772733& +&889038, -1.66433769885121], [5.95578709433414, 2.2333260106952, 1.67058408893282], [5.9574016742347, 2.24240308723193, -& +&1.65366998047936], [-8.55984385014325, 1.75561158003929, 1.66908793443509], [-8.55920759165114, 1.75455122964182, -1.676& +&06125800052], [-10.11517929438946, -0.69222011097917, -0.00297409644492], [10.11511354144271, 0.69257244844498, 0.006675& +&18211351], [8.56067787733827, -1.75000667471153, -1.67392334233693], [8.55869766792422, -1.75968207440177, 1.67119590602& +&882] /), shape(axyz_octane_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(26) :: aelement_octane_xtb = (/ 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'h', 'h',& +& 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(1178) :: sid_octane_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& +&, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& +&, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& +&, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3& +&, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4& +&, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5& +&, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6& +&, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6& +&, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7& +&, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7& +&, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8& +&, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8& +&, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9& +&, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10,& +& 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 11, 11, 11, 11, 11, 11, 11, 11, 11,& +& 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 12,& +& 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12,& +& 12, 12, 12, 12, 12, 12, 12, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13,& +& 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14,& +& 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 15, 15, 15, 15, 15, 15, 15,& +& 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15,& +& 15, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16,& +& 16, 16, 16, 16, 16, 16, 16, 16, 16, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17,& +& 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18,& +& 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 19, 19, 19,& +& 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19,& +& 19, 19, 19, 19, 19, 19, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20,& +& 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21,& +& 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 22, 22, 22, 22, 22, 22,& +& 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22,& +& 22, 22, 22, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23,& +& 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24,& +& 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 25, 25, 25, 25, 25,& +& 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25,& +& 25, 25, 25, 25, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26,& +& 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26 /) +real(wp), parameter, dimension(1178,3) :: sxyz_octane_xtb = reshape(btoa*(/ [-1.178837672, -5.065708874, -0.001492329], & +&[-1.178837672, -0.834461824, 4.22975472], [-1.178837672, -0.834461824, -4.232739379], [1.264073951, -3.277373447, 2.4414& +&19294], [-3.621749295, -3.277373447, 2.441419294], [1.264073951, -3.277373447, -2.444403952], [-3.621749295, -3.27737344& +&7, -2.444403952], [-0.395567686, -0.051191838, 4.082185896], [-1.962107658, -0.051191838, 4.082185896], [-0.395567686, -& +&1.61773181, 4.082185896], [-1.962107658, -1.61773181, 4.082185896], [-0.395567686, -0.051191838, -4.085170555], [-1.9621& +&07658, -0.051191838, -4.085170555], [-0.395567686, -1.61773181, -4.085170555], [-1.962107658, -1.61773181, -4.085170555]& +&, [-0.395567686, -4.91814005, 0.781777657], [-1.962107658, -4.91814005, 0.781777657], [-0.395567686, -4.91814005, -0.784& +&762315], [-1.962107658, -4.91814005, -0.784762315], [1.742504352, -3.755803848, 0.912276325], [-4.100179696, -3.75580384& +&8, 0.912276325], [1.742504352, -3.755803848, -0.915260983], [-4.100179696, -3.755803848, -0.915260983], [-0.265069018, -& +&3.755803848, 2.919849695], [-2.092606326, -3.755803848, 2.919849695], [-0.265069018, -3.755803848, -2.922834353], [-2.09& +&2606326, -3.755803848, -2.922834353], [0.495422243, 0.839798091, 3.505238209], [-2.853097587, 0.839798091, 3.505238209],& +& [0.495422243, -2.508721739, 3.505238209], [-2.853097587, -2.508721739, 3.505238209], [0.495422243, 0.839798091, -3.5082& +&22867], [-2.853097587, 0.839798091, -3.508222867], [0.495422243, -2.508721739, -3.508222867], [-2.853097587, -2.50872173& +&9, -3.508222867], [0.495422243, -4.341192362, 1.672767586], [-2.853097587, -4.341192362, 1.672767586], [0.495422243, -4.& +&341192362, -1.675752245], [-2.853097587, -4.341192362, -1.675752245], [0.84525987, -4.550169123, -0.001492329], [-3.2029& +&35214, -4.550169123, -0.001492329], [0.84525987, -0.834461824, 3.71421497], [-3.202935214, -0.834461824, 3.71421497], [0& +&.84525987, -0.834461824, -3.717199629], [-3.202935214, -0.834461824, -3.717199629], [-1.178837672, 1.189635718, 3.714214& +&97], [-1.178837672, -2.858559366, 3.71421497], [-1.178837672, 1.189635718, -3.717199629], [-1.178837672, -2.858559366, -& +&3.717199629], [-1.178837672, -4.550169123, 2.022605212], [-1.178837672, -4.550169123, -2.025589871], [1.178811978, 5.065& +&42151, 0.001594499], [1.178811978, 0.83417446, 4.232841548], [1.178811978, 0.83417446, -4.229652551], [3.621723601, 3.27& +&7086083, 2.444506122], [-1.264099645, 3.277086083, 2.444506122], [3.621723601, 3.277086083, -2.441317124], [-1.264099645& +&, 3.277086083, -2.441317124], [1.962081964, 1.617444446, 4.085272724], [0.395541992, 1.617444446, 4.085272724], [1.96208& +&1964, 0.050904474, 4.085272724], [0.395541992, 0.050904474, 4.085272724], [1.962081964, 1.617444446, -4.082083727], [0.3& +&95541992, 1.617444446, -4.082083727], [1.962081964, 0.050904474, -4.082083727], [0.395541992, 0.050904474, -4.082083727]& +&, [1.962081964, 4.917852686, 0.784864484], [0.395541992, 4.917852686, 0.784864484], [1.962081964, 4.917852686, -0.781675& +&487], [0.395541992, 4.917852686, -0.781675487], [4.100154002, 3.755516484, 0.915363153], [-1.742530046, 3.755516484, 0.9& +&15363153], [4.100154002, 3.755516484, -0.912174155], [-1.742530046, 3.755516484, -0.912174155], [2.092580632, 3.75551648& +&4, 2.922936522], [0.265043324, 3.755516484, 2.922936522], [2.092580632, 3.755516484, -2.919747525], [0.265043324, 3.7555& +&16484, -2.919747525], [2.853071893, 2.508434375, 3.508325036], [-0.495447938, 2.508434375, 3.508325036], [2.853071893, -& +&0.840085455, 3.508325036], [-0.495447938, -0.840085455, 3.508325036], [2.853071893, 2.508434375, -3.505136039], [-0.4954& +&47938, 2.508434375, -3.505136039], [2.853071893, -0.840085455, -3.505136039], [-0.495447938, -0.840085455, -3.505136039]& +&, [2.853071893, 4.340904998, 1.675854414], [-0.495447938, 4.340904998, 1.675854414], [2.853071893, 4.340904998, -1.67266& +&5417], [-0.495447938, 4.340904998, -1.672665417], [3.202909519, 4.54988176, 0.001594499], [-0.845285564, 4.54988176, 0.0& +&01594499], [3.202909519, 0.83417446, 3.717301798], [-0.845285564, 0.83417446, 3.717301798], [3.202909519, 0.83417446, -3& +&.714112801], [-0.845285564, 0.83417446, -3.714112801], [1.178811978, 2.858272002, 3.717301798], [1.178811978, -1.1899230& +&82, 3.717301798], [1.178811978, 2.858272002, -3.714112801], [1.178811978, -1.189923082, -3.714112801], [1.178811978, 4.5& +&4988176, 2.02569204], [1.178811978, 4.54988176, -2.022503043], [-3.641923865, 4.904532224, -0.001111883], [-3.641923865,& +& 0.673285175, 4.230135166], [-3.641923865, 0.673285175, -4.232358933], [-1.199012242, 3.116196798, 2.44179974], [-6.0848& +&35488, 3.116196798, 2.44179974], [-1.199012242, 3.116196798, -2.444023506], [-6.084835488, 3.116196798, -2.444023506], [& +&-2.858653879, 1.45655516, 4.082566343], [-4.425193851, 1.45655516, 4.082566343], [-2.858653879, -0.109984811, 4.08256634& +&3], [-4.425193851, -0.109984811, 4.082566343], [-2.858653879, 1.45655516, -4.084790109], [-4.425193851, 1.45655516, -4.0& +&84790109], [-2.858653879, -0.109984811, -4.084790109], [-4.425193851, -0.109984811, -4.084790109], [-2.858653879, 4.7569& +&634, 0.782158103], [-4.425193851, 4.7569634, 0.782158103], [-2.858653879, 4.7569634, -0.784381869], [-4.425193851, 4.756& +&9634, -0.784381869], [-0.720581841, 3.594627198, 0.912656771], [-6.563265889, 3.594627198, 0.912656771], [-0.720581841, & +&3.594627198, -0.914880537], [-6.563265889, 3.594627198, -0.914880537], [-2.728155211, 3.594627198, 2.920230141], [-4.555& +&692519, 3.594627198, 2.920230141], [-2.728155211, 3.594627198, -2.922453907], [-4.555692519, 3.594627198, -2.922453907],& +& [-1.96766395, 2.34754509, 3.505618655], [-5.316183781, 2.34754509, 3.505618655], [-1.96766395, -1.000974741, 3.50561865& +&5], [-5.316183781, -1.000974741, 3.505618655], [-1.96766395, 2.34754509, -3.507842421], [-5.316183781, 2.34754509, -3.50& +&7842421], [-1.96766395, -1.000974741, -3.507842421], [-5.316183781, -1.000974741, -3.507842421], [-1.96766395, 4.1800157& +&12, 1.673148032], [-5.316183781, 4.180015712, 1.673148032], [-1.96766395, 4.180015712, -1.675371799], [-5.316183781, 4.1& +&80015712, -1.675371799], [-1.617826324, 4.388992474, -0.001111883], [-5.666021407, 4.388992474, -0.001111883], [-1.61782& +&6324, 0.673285175, 3.714595416], [-5.666021407, 0.673285175, 3.714595416], [-1.617826324, 0.673285175, -3.716819183], [-& +&5.666021407, 0.673285175, -3.716819183], [-3.641923865, 2.697382716, 3.714595416], [-3.641923865, -1.350812367, 3.714595& +&416], [-3.641923865, 2.697382716, -3.716819183], [-3.641923865, -1.350812367, -3.716819183], [-3.641923865, 4.388992474,& +& 2.022985658], [-3.641923865, 4.388992474, -2.025209425], [3.641974722, -4.904649163, -0.000638904], [3.641974722, -0.67& +&3402113, 4.230608145], [3.641974722, -0.673402113, -4.231885954], [6.084886345, -3.116313736, 2.442272719], [1.199063099& +&, -3.116313736, 2.442272719], [6.084886345, -3.116313736, -2.443550527], [1.199063099, -3.116313736, -2.443550527], [4.4& +&25244708, 0.109867872, 4.083039321], [2.858704736, 0.109867872, 4.083039321], [4.425244708, -1.456672099, 4.083039321], & +&[2.858704736, -1.456672099, 4.083039321], [4.425244708, 0.109867872, -4.08431713], [2.858704736, 0.109867872, -4.0843171& +&3], [4.425244708, -1.456672099, -4.08431713], [2.858704736, -1.456672099, -4.08431713], [4.425244708, -4.757080339, 0.78& +&2631081], [2.858704736, -4.757080339, 0.782631081], [4.425244708, -4.757080339, -0.78390889], [2.858704736, -4.757080339& +&, -0.78390889], [6.563316746, -3.594744137, 0.91312975], [0.720632698, -3.594744137, 0.91312975], [6.563316746, -3.59474& +&4137, -0.914407558], [0.720632698, -3.594744137, -0.914407558], [4.555743376, -3.594744137, 2.920703119], [2.728206068, & +&-3.594744137, 2.920703119], [4.555743376, -3.594744137, -2.921980928], [2.728206068, -3.594744137, -2.921980928], [5.316& +&234638, 1.000857802, 3.506091633], [1.967714807, 1.000857802, 3.506091633], [5.316234638, 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+&027397, 0.002006018, 0.002605388, 0.002583306, 0.003832209, 0.003822472, 0.005431229, 0.003495872, 0.005423872, 0.003485& +&017, 0.004496902, 0.00584974, 0.00346013, 0.002216538, 0.002194704, 0.004852482, 0.004842957, -0.001091311, -0.00112968,& +& 0.000717591, 0.000699991, 0.002565521, 0.002588485, 0.004677829, 0.001640671, 0.002087352, 0.000678278, 0.003812491, 0.& +&00275849, 0.002019458, 0.0007291, 0.003734806, 0.002763951, 0.002140738, 0.001573042, 0.003827966, -0.000505907, 0.00225& +&6162, -0.004893327, 0.004063516, -0.000577262, 0.004765154, 0.003783587, 0.000948787, -0.00309325, 0.004601285, 0.002531& +&092, 0.004514906, 0.002555545, 0.003777959, -0.002066453, 0.003205753, 0.000114268, 0.002158753, 0.003454247, 6.1645e-05& +&, 0.002736568, -0.00107042, 0.0041972, 0.004178678, 0.002593349, 0.002563194, 0.004677523, 0.001645954, 0.002055171, 0.0& +&00642167, 0.003795519, 0.002740071, 0.003753443, 0.002787734, 0.002050876, 0.000769245, 0.00213626, 0.003837593, -0.0004& +&76346, 0.001598836, 0.002229651, -0.00493952, 0.004052203, -0.000591228, 0.004766177, 0.003786357, 0.000907726, -0.00314& +&9239, 0.004592714, 0.002522222, 0.004524114, 0.002572385, 0.003776163, -0.002056373, 0.003226375, 0.000153741, 0.0021692& +&43, 0.003432997, 3.3549e-05, 0.00272166, -0.001125093, 0.004190057, 0.004189433 /) diff --git a/DB/xtb/octanol.fh b/DB/xtb/octanol.fh new file mode 100644 index 0000000..254ca29 --- /dev/null +++ b/DB/xtb/octanol.fh @@ -0,0 +1,912 @@ +!>COSMO file for octanol from xtb +real(wp), parameter :: area_octanol_xtb = 412.6119691161286, volume_octanol_xtb = 0, energy_octanol_xtb = -30.3896621352 +integer, parameter, dimension(27) :: aid_octanol_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18,& +& 19, 20, 21, 22, 23, 24, 25, 26, 27 /) +real(wp), parameter, dimension(27,3) :: axyz_octanol_xtb = reshape(btoa*(/ [10.26500170916444, -0.62591968904043, 0.0270& +&1715368883], [0.79030910851726, -0.73823405945311, 0.12763314373806], [-1.60904656622252, 0.86772172499582, 0.0634198492& +&9394], [3.20690281064205, 0.84259012948237, 0.08253677839699], [-4.03196690757751, -0.70295369493801, 0.08666176717052],& +& [5.60835874122509, -0.76446318948323, 0.09234806132577], [-6.43098809270221, 0.90335820681083, -0.0101731146178], [7.98& +&456827808847, 0.85255431154159, 0.02594662050044], [-8.84118485028452, -0.68692253270493, 0.0051256845564], [0.778493060& +&46319, -1.92977057748409, 1.83035486332413], [0.7910179428265, -2.03562530794465, -1.49606397808334], [-1.61344832767091& +&, 2.16260509392055, 1.68953899419638], [-1.585011403848, 2.06430544321484, -1.63629963301127], [3.22339671680869, 2.1192& +&9295323659, 1.72228845866783], [3.19792471402014, 2.05461288726468, -1.60553985255943], [-4.06913958605951, -1.888040461& +&74551, 1.79441714113137], [-4.01916834033547, -2.00992925789933, -1.53011697905981], [5.60222955164584, -2.0299009046258& +&6, -1.55678639431122], [5.65192848096542, -1.96801693098067, 1.78340660148008], [-6.44434828833209, 2.2071008604396, 1.6& +&0623885177361], [-6.38807002055087, 2.08793182810736, -1.71543096687729], [7.94538860794253, 2.11067373632297, -1.631490& +&53059353], [8.09008098315069, 2.04371944759431, 1.71743760452824], [-8.95113729140523, -1.84533532604097, 1.719320652415& +&2], [-8.89091692886294, -1.96714875606079, -1.62311410933371], [-10.53517630448176, 0.50002648972133, -0.06882494847631]& +&, [10.27400220287328, -1.62423242425129, -1.49985171926399] /), shape(axyz_octanol_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(27) :: aelement_octanol_xtb = (/ 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'h'& +&, 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(1251) :: sid_octanol_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & +&1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & +&1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & +&2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, & +&3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, & +&4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, & +&4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, & +&5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, & +&6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, & +&7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, & +&7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, & +&8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, & +&9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, & +&9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 10, 10& +&, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10& +&, 10, 10, 10, 10, 10, 10, 10, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11& +&, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12& +&, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 13, 13, 13, 13, 13& +&, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13& +&, 13, 13, 13, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14& +&, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15& +&, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16& +&, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 17, 17, 17, 17& +&, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17& +&, 17, 17, 17, 17, 17, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18& +&, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19& +&, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 20, 20, 20, 20, 20, 20, 20, 20& +&, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20& +&, 20, 20, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21& +&, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22& +&, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 23, 23, 23, 23, 23, 23, 23, 23& +&, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23& +&, 23, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24& +&, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25& +&, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 26, 26, 26, 26, 26, 26, 26, 26, 26& +&, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26& +&, 26, 26, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27& +&, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27 /) +real(wp), parameter, dimension(1251,3) :: sxyz_octanol_xtb = reshape(btoa*(/ [13.726183353, -0.625919689, 0.027017154], & +&[10.265001709, -4.087101333, 0.027017154], [10.265001709, -0.625919689, 3.488198798], [10.265001709, -0.625919689, -3.43& +&416449], [12.263315863, 1.372394465, 2.025331308], [12.263315863, -2.624233843, 2.025331308], [8.266687555, -2.624233843& +&, 2.025331308], [12.263315863, 1.372394465, -1.971297], [12.263315863, -2.624233843, -1.971297], [8.266687555, -2.624233& +&843, -1.971297], [10.905720548, 0.01479915, 3.367486748], [9.62428287, 0.01479915, 3.367486748], [10.905720548, -1.26663& +&8528, 3.367486748], [9.62428287, -1.266638528, 3.367486748], [10.905720548, 0.01479915, -3.313452441], [9.62428287, 0.01& +&479915, -3.313452441], [10.905720548, -1.266638528, -3.313452441], [9.62428287, -1.266638528, -3.313452441], [10.9057205& +&48, 2.714549906, 0.667735993], [10.905720548, -3.966389284, 0.667735993], [9.62428287, -3.966389284, 0.667735993], [10.9& +&05720548, 2.714549906, -0.613701685], [10.905720548, -3.966389284, -0.613701685], [9.62428287, -3.966389284, -0.61370168& +&5], [13.605471304, 0.01479915, 0.667735993], [13.605471304, -1.266638528, 0.667735993], [13.605471304, 0.01479915, -0.61& +&3701685], [13.605471304, -1.266638528, -0.613701685], [12.654674369, 1.76375297, 0.774484568], [12.654674369, -3.0155923& +&48, 0.774484568], [12.654674369, 1.76375297, -0.720450261], [12.654674369, -3.015592348, -0.720450261], [12.654674369, 0& +&.121547725, 2.416689813], [12.654674369, -1.373387103, 2.416689813], [12.654674369, 0.121547725, -2.362655506], [12.6546& +&74369, -1.373387103, -2.362655506], [11.012469124, 1.76375297, 2.416689813], [11.012469124, -3.015592348, 2.416689813], & +&[9.517534295, -3.015592348, 2.416689813], [11.012469124, 1.76375297, -2.362655506], [11.63455485, 0.743633452, 2.8955406& +&], [11.63455485, -1.99547283, 2.8955406], [8.895448568, -1.99547283, 2.8955406], [11.63455485, 0.743633452, -2.841506293& +&], [11.63455485, -1.99547283, -2.841506293], [8.895448568, -1.99547283, -2.841506293], [11.63455485, 2.242603757, 1.3965& +&70295], [11.63455485, -3.494443135, 1.396570295], [8.895448568, -3.494443135, 1.396570295], [11.63455485, 2.242603757, -& +&1.342535987], [11.63455485, -3.494443135, -1.342535987], [8.895448568, -3.494443135, -1.342535987], [13.133525155, 0.743& +&633452, 1.396570295], [13.133525155, -1.99547283, 1.396570295], [13.133525155, 0.743633452, -1.342535987], [13.133525155& +&, -1.99547283, -1.342535987], [11.920723811, 2.413547813, 0.027017154], [11.920723811, -3.665387191, 0.027017154], [8.60& +&9279608, -3.665387191, 0.027017154], [13.304469211, 1.029802413, 0.027017154], [13.304469211, -2.281641791, 0.027017154]& +&, [11.920723811, -0.625919689, 3.066484656], [8.609279608, -0.625919689, 3.066484656], [11.920723811, -0.625919689, -3.0& +&12450348], [8.609279608, -0.625919689, -3.012450348], [13.304469211, -0.625919689, 1.682739255], [13.304469211, -0.62591& +&9689, -1.628704948], [10.265001709, 1.029802413, 3.066484656], [10.265001709, -2.281641791, 3.066484656], [10.265001709,& +& 1.029802413, -3.012450348], [10.265001709, -3.665387191, 1.682739255], [10.265001709, -3.665387191, -1.628704948], [0.7& +&90309109, -4.969481109, 0.127633144], [0.790309109, -0.738234059, 4.358880193], [0.790309109, -0.738234059, -4.103613906& +&], [3.233220732, -3.181145682, 2.570544767], [-1.652602514, -3.181145682, 2.570544767], [3.233220732, -3.181145682, -2.3& +&15278479], [-1.652602514, -3.181145682, -2.315278479], [1.573579094, 0.045035926, 4.21131137], [0.007039123, 0.045035926& +&, 4.21131137], [1.573579094, -1.521504045, 4.21131137], [0.007039123, -1.521504045, 4.21131137], [1.573579094, 0.0450359& +&26, -3.956045082], [0.007039123, 0.045035926, -3.956045082], [1.573579094, -1.521504045, -3.956045082], [0.007039123, -1& +&.521504045, -3.956045082], [1.573579094, -4.821912285, 0.91090313], [0.007039123, -4.821912285, 0.91090313], [1.57357909& +&4, -4.821912285, -0.655636842], [0.007039123, -4.821912285, -0.655636842], [3.711651132, -3.659576083, 1.041401798], [-2& +&.131032915, -3.659576083, 1.041401798], [3.711651132, -3.659576083, -0.78613551], [-2.131032915, -3.659576083, -0.786135& +&51], [1.704077762, -3.659576083, 3.048975168], [-0.123459545, -3.659576083, 3.048975168], [1.704077762, -3.659576083, -2& +&.79370888], [-0.123459545, -3.659576083, -2.79370888], [2.464569024, 0.936025856, 3.634363682], [-0.883950807, 0.9360258& +&56, 3.634363682], [2.464569024, -2.412493975, 3.634363682], [-0.883950807, 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-3.639306392], [6.851649295, 2.110673736, -3.639306392], [9.95320447, 2.110673736, -2.725229844], [5.9375727& +&46, 2.110673736, -2.725229844], [7.945388608, 3.20441305, -3.639306392], [7.945388608, 1.016934423, -3.639306392], [7.94& +&5388608, 4.118489598, -2.725229844], [8.090080983, 4.33011185, 1.717437605], [8.090080983, 2.043719448, 4.003830007], [9& +&.410130252, 3.363768717, 3.037486874], [6.770031714, 3.363768717, 3.037486874], [8.513327965, 2.46696643, 3.924089866], & +&[7.666834001, 2.46696643, 3.924089866], [8.513327965, 1.620472465, 3.924089866], [7.666834001, 1.620472465, 3.924089866]& +&, [8.513327965, 4.250371709, 2.140684587], [7.666834001, 4.250371709, 2.140684587], [8.513327965, 4.250371709, 1.2941906& +&22], [7.666834001, 4.250371709, 1.294190622], [10.296733245, 2.46696643, 2.140684587], [9.668654423, 3.622292887, 2.2112& +&00716], [6.511507543, 3.622292887, 2.211200716], [9.668654423, 3.622292887, 1.223674493], [9.668654423, 2.537482559, 3.2& +&96011044], 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-1.845335326, 4.005713055], [-7.631088022, -3.165384595, 3.039369922], [-10.271186561, -3.165384595, 3.039369922]& +&, [-8.527890309, -1.422088344, 3.925972914], [-9.374384274, -1.422088344, 3.925972914], [-8.527890309, -2.268582308, 3.9& +&25972914], [-9.374384274, -2.268582308, 3.925972914], [-8.527890309, -4.051987588, 2.142567635], [-9.374384274, -4.05198& +&7588, 2.142567635], [-8.527890309, -4.051987588, 1.29607367], [-9.374384274, -4.051987588, 1.29607367], [-11.157789553, & +&-2.268582308, 2.142567635], [-7.372563852, -3.423908766, 2.213083764], [-10.529710731, -3.423908766, 2.213083764], [-10.& +&529710731, -3.423908766, 1.225557541], [-7.372563852, -1.351572215, 3.297894092], [-10.529710731, -1.351572215, 3.297894& +&092], [-7.372563852, -2.339098437, 3.297894092], [-10.529710731, -2.339098437, 3.297894092], [-8.45737418, -3.423908766,& +& 3.297894092], [-9.444900403, -3.423908766, 3.297894092], [-8.046435886, -0.940633921, 3.614214041], [-9.855838696, -0.9& +&40633921, 3.614214041], [-8.046435886, -2.750036731, 3.614214041], [-9.855838696, -2.750036731, 3.614214041], [-8.046435& +&886, -3.740228715, 2.624022057], [-9.855838696, -3.740228715, 2.624022057], [-7.056243903, -2.750036731, 2.624022057], [& +&-10.84603068, -2.750036731, 2.624022057], [-7.857397978, -3.853151188, 1.719320652], [-10.044876605, -3.853151188, 1.719& +&320652], [-10.958953153, -2.939074639, 1.719320652], [-7.857397978, -1.845335326, 3.727136514], [-10.044876605, -1.84533& +&5326, 3.727136514], [-10.958953153, -1.845335326, 2.813059966], [-8.951137291, -0.751596013, 3.727136514], [-8.951137291& +&, -2.939074639, 3.727136514], [-8.951137291, -3.853151188, 2.813059966], [-8.890916929, -4.253541159, -1.623114109], [-8& +&.890916929, -1.967148756, -3.909506512], [-7.57086766, -3.287198025, -2.943163379], [-10.210966198, -3.287198025, -2.943& +&163379], [-8.467669947, -1.543901774, -3.829766371], [-9.314163911, -1.543901774, -3.829766371], [-8.467669947, -2.39039& +&5738, -3.829766371], [-9.314163911, -2.390395738, -3.829766371], [-8.467669947, -4.173801018, -1.199867127], [-9.3141639& +&11, -4.173801018, -1.199867127], [-8.467669947, -4.173801018, -2.046361092], [-9.314163911, -4.173801018, -2.046361092],& +& [-11.09756919, -2.390395738, -2.046361092], [-7.312343489, -3.545722196, -1.129350998], [-10.469490369, -3.545722196, -& +&1.129350998], [-7.312343489, -3.545722196, -2.116877221], [-10.469490369, -3.545722196, -2.116877221], [-7.312343489, -1& +&.473385645, -3.201687549], [-10.469490369, -1.473385645, -3.201687549], [-7.312343489, -2.460911867, -3.201687549], [-10& +&.469490369, -2.460911867, -3.201687549], [-8.397153817, -3.545722196, -3.201687549], [-9.38468004, -3.545722196, -3.2016& +&87549], [-7.986215524, -1.062447351, -3.518007498], [-9.795618334, -1.062447351, -3.518007498], [-7.986215524, -2.871850& +&161, -3.518007498], [-9.795618334, -2.871850161, -3.518007498], [-9.795618334, -3.862042145, -0.718412704], [-7.98621552& +&4, -3.862042145, -2.527815514], [-9.795618334, -3.862042145, -2.527815514], [-6.99602354, -2.871850161, -2.527815514], [& +&-10.785810318, -2.871850161, -2.527815514], [-7.797177616, -3.974964618, -1.623114109], [-9.984656242, -3.974964618, -1.& +&623114109], [-10.898732791, -3.060888069, -1.623114109], [-7.797177616, -1.967148756, -3.630929971], [-9.984656242, -1.9& +&67148756, -3.630929971], [-10.898732791, -1.967148756, -2.716853423], [-8.890916929, -0.873409443, -3.630929971], [-8.89& +&0916929, -3.060888069, -3.630929971], [-8.890916929, -3.974964618, -2.716853423], [-12.821568707, 0.50002649, -0.0688249& +&48], [-10.535176304, 2.786418893, -0.068824948], [-11.855225574, 1.820075759, 1.251224321], [-11.855225574, 1.820075759,& +& -1.388874218], [-10.958423287, 0.923273472, 2.137827313], [-10.958423287, 0.923273472, -2.27547721], [-10.111929322, 2.& +&706678751, 0.354422034], [-10.958423287, 2.706678751, 0.354422034], [-10.111929322, 2.706678751, -0.492071931], [-10.958& +&423287, 2.706678751, -0.492071931], [-12.741828566, 0.923273472, 0.354422034], [-12.741828566, 0.076779507, 0.354422034]& +&, [-12.741828566, 0.923273472, -0.492071931], [-12.741828566, 0.076779507, -0.492071931], [-12.113749744, 2.078599929, 0& +&.424938163], [-12.113749744, 2.078599929, -0.56258806], [-12.113749744, 0.993789601, 1.509748491], [-12.113749744, 0.006& +&263378, 1.509748491], [-12.113749744, 0.993789601, -1.647398388], [-12.113749744, 0.006263378, -1.647398388], [-11.02893& +&9416, 2.078599929, 1.509748491], [-11.028939416, 2.078599929, -1.647398388], [-11.43987771, 1.404727895, 1.82606844], [-& +&11.43987771, 1.404727895, -1.963718337], [-11.43987771, 2.394919879, 0.835876457], [-11.43987771, 2.394919879, -0.973526& +&354], [-12.430069693, 1.404727895, 0.835876457], [-12.430069693, -0.404674915, 0.835876457], [-12.430069693, 1.404727895& +&, -0.973526354], [-12.430069693, -0.404674915, -0.973526354], [-11.628915618, 2.507842351, -0.068824948], [-12.542992166& +&, 1.593765803, -0.068824948], [-12.542992166, -0.593712823, -0.068824948], [-11.628915618, 0.50002649, 1.938990913], [-1& +&1.628915618, 0.50002649, -2.07664081], [-12.542992166, 0.50002649, 1.024914365], [-12.542992166, 0.50002649, -1.16256426& +&2], [-10.535176304, 1.593765803, 1.938990913], [-10.535176304, 1.593765803, -2.07664081], [-10.535176304, 2.507842351, 1& +&.024914365], [-10.535176304, 2.507842351, -1.162564262], [12.560394606, -1.624232424, -1.499851719], [10.274002203, -3.9& +&10624827, -1.499851719], [10.274002203, -1.624232424, -3.786244122], [11.594051472, -0.304183155, -2.819900988], [11.594& +&051472, -2.944281693, -2.819900988], [8.953952934, -2.944281693, -2.819900988], [10.697249185, -1.200985442, -3.70650398& +&1], [9.850755221, -1.200985442, -3.706503981], [10.697249185, -2.047479407, -3.706503981], [9.850755221, -2.047479407, -& +&3.706503981], [10.697249185, -3.830884686, -1.076604737], [9.850755221, -3.830884686, -1.076604737], [10.697249185, -3.8& +&30884686, -1.923098702], [9.850755221, -3.830884686, -1.923098702], [12.480654464, -2.047479407, -1.076604737], [12.4806& +&54464, -1.200985442, -1.923098702], [12.480654464, -2.047479407, -1.923098702], [11.852575643, -3.202805864, -1.00608860& +&8], [8.695428763, -3.202805864, -1.006088608], [11.852575643, -3.202805864, -1.993614831], [8.695428763, -3.202805864, -& +&1.993614831], [11.852575643, -1.130469313, -3.078425159], [8.695428763, -1.130469313, -3.078425159], [11.852575643, -2.1& +&17995536, -3.078425159], [8.695428763, -2.117995536, -3.078425159], [10.767765314, -0.045658984, -3.078425159], [10.7677& +&65314, -3.202805864, -3.078425159], [9.780239091, -3.202805864, -3.078425159], [11.178703608, -0.719531019, -3.394745108& +&], [9.369300798, -0.719531019, -3.394745108], [11.178703608, -2.528933829, -3.394745108], [9.369300798, -2.528933829, -3& +&.394745108], [11.178703608, -3.519125813, -0.595150314], [9.369300798, -3.519125813, -0.595150314], [11.178703608, -3.51& +&9125813, -2.404553124], [9.369300798, -3.519125813, -2.404553124], [12.168895592, -0.719531019, -2.404553124], [12.16889& +&5592, -2.528933829, -2.404553124], [8.379108814, -2.528933829, -2.404553124], [11.367741516, -3.632048286, -1.499851719]& +&, [9.18026289, -3.632048286, -1.499851719], [12.281818065, -2.717971737, -1.499851719], [11.367741516, -1.624232424, -3.& +&507667581], [9.18026289, -1.624232424, -3.507667581], [12.281818065, -1.624232424, -2.593591032], [10.274002203, -0.5304& +&93111, -3.507667581], [10.274002203, -2.717971737, -3.507667581], [10.274002203, -3.632048286, -0.406112406], [10.274002& +&203, -3.632048286, -2.593591032] /), shape(sxyz_octanol_xtb),order=(/2,1/)) +real(wp), parameter, dimension(1251) :: sarea_octanol_xtb = (/ 0.161385165, 0.161385165, 0.161385165, 0.161385165, 0.412& +&866318, 0.412866318, 0.412866318, 0.412866318, 0.412866318, 0.412866318, 0.346175271, 0.346175271, 0.346175271, 0.346175& +&271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271& +&, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0& +&.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.404508178, 0.40& +&4508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.40450& +&8178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.408703771, 0.408703771, 0.408703771, 0.40870377& +&1, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, & +&0.408703771, 0.408703771, 0.408703771, 0.241185721, 0.241185721, 0.241185721, 0.617017436, 0.617017436, 0.617017436, 0.6& +&17017436, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.5173& +&49488, 0.517349488, 0.517349488, 0.517349488, 0.626409493, 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0.012294806, 0.01590425, 0.011631882, 0.01045325, 0.015856249, 0.01575384, 0.008423894, 0.005636945, 0.008354, 0.006& +&846966, 0.006715851, 0.00632008, 0.004552849, 0.00412578, 0.00883086, 0.008325019, 0.008219738, 0.007613927, 0.008303691& +&, 0.006153263, 0.006703657, 0.004066091, 0.006615071, 0.00471081, 0.002696368, 0.000631246, 0.008556938, 0.008069155, 0.& +&007685428, 0.006782613, 0.002266154, 0.001200115, 0.008895152, 0.007866024, 0.00723012, 0.005709314, 0.007210402, 0.0045& +&32661, 0.008468719, 0.006961528, 0.005573558, 0.004406629, 0.00774178, 0.001776716, 0.008713558, 0.009875911, 0.00969703& +&2, 0.012081367, 0.009149275, 0.010856275, 0.009888878, 0.009102067, 0.008027035, 0.009378211, 0.00856325, 0.01084274, 0.& +&010028632, 0.008204383, 0.004592497, 0.011225396, 0.007652407, 0.011313855, 0.007360182, 0.008126046, 0.003624172, 0.011& +&802821, 0.010798066, 0.011762647, 0.009751177, 0.007386484, 0.004847111, 0.011689664, 0.009855769, 0.011304788, 0.006462& +&645, 0.010361939, 0.008119105, 0.010401766, 0.007662945, 0.008739106, 0.011183241, 0.006207411, 0.011176257, 0.013104476& +&, 0.007931055, 0.011694335, 0.010354197, 0.008883987, 0.008893524, 0.00669013, 0.006762248, 0.013079475, 0.012448367, 0.& +&013768562, 0.012765005, 0.013588125, 0.010303509, 0.014822313, 0.009164942, 0.00964148, 0.008206669, 0.005724797, 0.0043& +&66536, 0.011436107, 0.011156856, 0.010094184, 0.009776881, 0.00460453, 0.004498495, 0.012666104, 0.011580557, 0.01239412& +&6, 0.008498312, 0.013930414, 0.011520145, 0.007700026, 0.007487342, 0.010307647, 0.004479643, 0.012149563, 0.016812964, & +&0.018226356, 0.020659636, 0.015998697, 0.019285271, 0.017698106, 0.018641009, 0.016686922, 0.016867738, 0.015454793, 0.0& +&17967088, 0.016713427, 0.018789284, 0.011403682, 0.020504759, 0.01435168, 0.021550989, 0.014678031, 0.020560887, 0.01174& +&6832, 0.019198037, 0.017709508, 0.020151585, 0.016968815, 0.018680419, 0.013702913, 0.019302426, 0.016501786, 0.02224086& +&9, 0.0134758, 0.018590249, 0.014762162, 0.020348669, 0.015516032, 0.010516838, 0.018650186, 0.01618916, 0.018047168, 0.0& +&06815972, 0.004988232, 0.007139622, 0.005612369, 0.003888967, 0.003526836, 0.005983026, 0.005622549, 0.00740537, 0.00684& +&7529, 0.006414883, 0.005717301, 0.006604217, 0.004230711, 0.004310325, 0.001150896, 0.001621485, -0.000160794, 0.0054529& +&58, 0.003656188, 0.007562296, 0.007070811, 0.001506282, 0.000647996, 0.006776894, 0.005917163, 0.007603179, 0.006506393,& +& 0.005555085, 0.00276317, 0.006722394, 0.005009021, 0.004724037, 0.003691549, -0.000931879, 0.001209081, 0.006927551, 0.& +&007551392, 0.008305533, 0.007198109, 0.0098971, 0.007151198, 0.006210223, 0.005338983, 0.008488429, 0.007661992, 0.00779& +&671, 0.006939807, 0.009235164, 0.008414124, 0.006266594, 0.002341031, 0.009115749, 0.005529336, 0.004384519, 0.000566476& +&, 0.008469345, 0.004949823, 0.009951971, 0.009015435, 0.003806248, 0.001785234, 0.009503748, 0.007715039, 0.006269838, 0& +&.004276242, 0.009898905, 0.00810694, 0.008558008, 0.00390116, 0.008623618, 0.006302629, 0.007498528, 0.005191024, 0.0029& +&05865, 0.00920666, 0.009523126, 0.023319519, 0.030328481, 0.037766499, 0.02485765, 0.031940092, 0.027614079, 0.032914971& +&, 0.028745915, 0.021594381, 0.020733662, 0.026436963, 0.024311917, 0.022682393, 0.017785202, 0.034897244, 0.022110181, 0& +&.041617581, 0.02090731, 0.043368921, 0.023761688, 0.03179781, 0.027721116, 0.03357387, 0.023663181, 0.035884866, 0.02689& +&2728, 0.031346094, 0.024896144, 0.045699601, 0.021885243, 0.026312892, 0.021474709, 0.035528709, 0.03758266, 0.025344012& +&, 0.027717909, 0.030494789, 0.02786644, 0.006844408, -0.000379812, -0.009138386, 0.007940914, -0.004133546, 0.001202165,& +& -0.002544051, 0.002639854, 0.003338933, 0.007564561, 0.005741148, 0.009454365, -0.011372611, 0.009456021, -0.009133686,& +& 0.009793566, -0.021108935, 0.003790438, -0.016682929, 0.006779285, -0.000275501, 0.005313092, -0.010029906, 0.001923222& +&, -0.00570359, 0.005578542, -0.002122332, 0.008029352, -0.022273029, 0.008356606, -0.001754219, 0.009842903, -0.02512772& +&9, -0.01038766, 0.004454359, -0.032341933, -0.00209813, 0.001677301, 0.004250935, 0.006480388, 0.003928386, 0.00601089, & +&0.00527827, 0.004919928, 0.004772048, 0.002548057, 0.002462467, 0.006793018, 0.006570989, 0.005990043, 0.00579478, 0.005& +&472086, 0.004626488, 0.003438836, 0.002994555, 0.004002935, 0.003317351, -0.000321252, -0.000487645, 0.006715398, 0.0064& +&58646, 0.005692036, 0.005279125, -0.000330864, -0.000443208, 0.006732698, 0.006233428, 0.004515016, 0.004184565, 0.00407& +&2301, 0.003061389, 0.005918139, 0.005390598, 0.001660208, 0.003315679, 0.003006833, 0.006097623, -0.000412441, 0.0069404& +&03, 0.007012082, 0.005955273, 0.007710655, 0.006272917, 0.006938423, 0.006507908, 0.004882449, 0.004468072, 0.006344514,& +& 0.006059268, 0.007615233, 0.007246049, 0.003864909, 0.002958263, 0.006715616, 0.005164812, 0.006257319, 0.004510538, 0.& +&002567704, 0.00101927, 0.008205603, 0.007697329, 0.007623151, 0.006662879, 0.002443347, 0.001540449, 0.007954508, 0.0070& +&64459, 0.005950627, 0.003808896, 0.006633384, 0.005757266, 0.001821044, 0.005719925, 0.004604657, 0.00269505, 0.00772389& +&7, 0.002031722, 0.008022163, 0.013807389, 0.020882402, 0.007580596, 0.021214523, 0.017630959, 0.020766646, 0.021132128, & +&0.023613217, 0.010719394, 0.016313348, 0.011641204, 0.016269345, -0.0162989, -0.004154956, 0.022058892, 0.001413443, 0.0& +&21623166, 0.006929318, 0.023300895, 0.009732797, 0.024830216, 0.013671714, 0.018093538, 0.013061268, 0.020865779, 0.0212& +&25397, 0.025959204, 0.009394667, 0.018822674, -0.001608484, 0.023537692, 0.005368971, 0.01940106, -0.011251695, 0.014758& +&635, 0.023407506, -0.003878843, 0.024410891, 0.017459071, 0.026216241, 0.014977731, 0.007482567, -0.008740059, -0.012882& +&312, 0.009741356, -0.009812728, -0.001989303, -0.017814402, -0.007712617, 0.002610042, 0.009026715, 0.004966728, 0.01215& +&7097, -0.048352308, -0.014503065, 0.014403721, -0.014907314, -0.025353479, 0.007720362, -0.043769518, 0.002565815, -0.00& +&266684, 0.004810603, -0.011236552, 0.00436423, -0.034401447, -0.006480196, -0.004083563, 0.00993549, -0.027326281, 0.013& +&04446, -0.004402832, 0.01432775, -0.030163926, -0.022902827, 0.001174893, -0.047380485, -0.001542261, -0.020143119, 0.00& +&3844393, 0.005673013, 0.005552932, 0.00518919, 0.007280096, 0.003862394, 0.004960417, 0.005851409, 0.006614087, 0.005975& +&831, 0.006644276, 0.004074804, 0.005026378, 0.004661603, 0.003290933, 0.006425774, 0.004208665, -0.000936608, 0.00486485& +&5, 0.003201591, 0.00661997, 0.006895773, 0.007547827, 0.000446357, 0.003753375, 0.005828564, 0.007271548, 0.005913673, 0& +&.007240546, 0.001976942, 0.006301753, 0.003703764, 0.005955595, 0.004701416, 0.00354259, 0.006117777, 0.005263257, 0.002& +&069825, 0.007109803, 0.007152858, 0.006548579, 0.006434408, 0.006472577, 0.007987027, 0.004715138, 0.005653715, 0.006885& +&209, 0.007478045, 0.005020128, 0.005777682, 0.006989335, 0.00747414, 0.004980779, 0.000627546, 0.0047616, 0.00468816, 0.& +&007029073, 5.4113e-05, 0.005274948, 0.004462359, 0.007217393, 0.008004829, 0.008451193, 0.001163853, 0.004170088, 0.0070& +&02565, 0.008073118, 0.004223314, 0.007086713, 0.008018103, 0.003433222, 0.006820564, 0.004904173, 0.006625776, 0.0051337& +&28, 0.00462018, 0.006766689, 0.00564553, 0.002554976, 0.008116834, 0.008127805, 0.007823728, 0.003771038, 0.006564847, 0& +&.007031607, 0.002071759, 0.003163359, 0.001533935, 0.005114283, 0.001781903, 0.005296556, 0.007961006, 0.007194585, 0.00& +&8088058, 0.007331077, 0.007580029, 0.007741235, 0.006413615, 0.005449306, 0.006954636, 0.006025183, 0.004225039, 0.00493& +&3784, 0.004752313, 0.005524872, 0.006114028, 0.006460691, 0.007635728, 0.005847554, 0.007918792, 0.006181952, 0.00691390& +&3, 0.008165289, 0.005989413, 0.004407021, 0.005201319, 0.007075149, 0.007425898, 0.001016407, 0.002171144, 0.003041447, & +&0.003601951, -0.002039562, 0.058466428, 0.082590401, 0.027497429, 0.072548742, 0.08436475, 0.074129949, 0.07862983, 0.08& +&3613132, 0.0873881, 0.042604918, 0.04621383, 0.066602973, 0.070005552, -0.010914761, 0.006793648, 0.028820926, 0.0221258& +&38, 0.038149691, 0.055220584, 0.070259486, 0.051781515, 0.071642755, 0.066805755, 0.082854976, 0.037385431, 0.083506468,& +& 0.087457989, 0.057290443, 0.069037645, 0.080927381, 0.088793602, 0.014974567, 0.023511205, 0.071982154, 0.079467306, 0.& +&017184395, 0.054652767, 0.074967955, 0.049866372, 0.059494649, 0.02869809, 0.071994705, 0.083111237, 0.044085554, 0.0628& +&84401, 0.088377658, 0.013060609, 0.080525326 /) diff --git a/DB/xtb/odichlorobenzene.fh b/DB/xtb/odichlorobenzene.fh new file mode 100644 index 0000000..7d01af4 --- /dev/null +++ b/DB/xtb/odichlorobenzene.fh @@ -0,0 +1,442 @@ +!>COSMO file for odichlorobenzene from xtb +real(wp), parameter :: area_odichlorobenzene_xtb = 297.1302471868428, volume_odichlorobenzene_xtb = 0, energy_odichlorob& +&enzene_xtb = -23.9862129813 +integer, parameter, dimension(12) :: aid_odichlorobenzene_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12 /) +real(wp), parameter, dimension(12,3) :: axyz_odichlorobenzene_xtb = reshape(btoa*(/ [3.0233270027055, 0.0, 4.92564774982& +&616], [-3.0233270027055, 0.0, 4.92564774982616], [1.31970675285476, 0.0, 2.09397596037115], [-1.31970675285476, 0.0, 2.0& +&9397596037115], [2.6357838114954, 0.0, -0.18296916622326], [-2.6357838114954, 0.0, -0.18296916622326], [1.31535029698707& +&, 0.0, -2.45392005825277], [-1.31535029698707, 0.0, -2.45392005825277], [4.68608783829225, 0.0, -0.16213589712564], [-4.& +&68608783829225, 0.0, -0.16213589712564], [2.35501241066192, 0.0, -4.2219799235029], [-2.35501241066192, 0.0, -4.22197992& +&35029] /), shape(axyz_odichlorobenzene_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(12) :: aelement_odichlorobenzene_xtb = (/ 'cl', 'cl', 'c', 'c', 'c', 'c', 'c', 'c& +&', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(606) :: sid_odichlorobenzene_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& +&, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& +&, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& +&, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& +&, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3& +&, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4& +&, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5& +&, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6& +&, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7& +&, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7& +&, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8& +&, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9& +&, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 10, 10, 10, 10, 10, 10, 1& +&0, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 11, 1& +&1, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 1& +&1, 11, 11, 11, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 1& +&2, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 /) +real(wp), parameter, dimension(606,3) :: sxyz_odichlorobenzene_xtb = reshape(btoa*(/ [7.530274332, 0.0, 4.92564775], [3.& +&023327003, 4.506947329, 4.92564775], [3.023327003, -4.506947329, 4.92564775], [3.023327003, 0.0, 9.432595079], [5.625414& +&256, 2.602087254, 7.527735003], [0.421239749, 2.602087254, 7.527735003], [5.625414256, -2.602087254, 7.527735003], [0.42& +&1239749, -2.602087254, 7.527735003], [5.625414256, 2.602087254, 2.323560496], [5.625414256, -2.602087254, 2.323560496], & +&[3.857633421, 0.834306418, 9.275410942], [2.189020584, 0.834306418, 9.275410942], [3.857633421, -0.834306418, 9.27541094& +&2], [2.189020584, -0.834306418, 9.275410942], [3.857633421, 4.349763192, 5.759954168], [2.189020584, 4.349763192, 5.7599& +&54168], [3.857633421, -4.349763192, 5.759954168], [2.189020584, -4.349763192, 5.759954168], [3.857633421, 4.349763192, 4& +&.091341332], [2.189020584, 4.349763192, 4.091341332], [3.857633421, -4.349763192, 4.091341332], [2.189020584, -4.3497631& +&92, 4.091341332], [7.373090195, 0.834306418, 5.759954168], [7.373090195, -0.834306418, 5.759954168], [7.373090195, 0.834& +&306418, 4.091341332], [7.373090195, -0.834306418, 4.091341332], [6.135018303, 3.1116913, 5.898955889], [-0.088364297, 3.& +&1116913, 5.898955889], [6.135018303, -3.1116913, 5.898955889], [-0.088364297, -3.1116913, 5.898955889], [6.135018303, 3.& +&1116913, 3.95233961], [-0.088364297, 3.1116913, 3.95233961], [6.135018303, -3.1116913, 3.95233961], [-0.088364297, -3.11& +&16913, 3.95233961], [6.135018303, 0.97330814, 8.03733905], [-0.088364297, 0.97330814, 8.03733905], [6.135018303, -0.9733& +&0814, 8.03733905], [-0.088364297, -0.97330814, 8.03733905], [6.135018303, 0.97330814, 1.81395645], [6.135018303, -0.9733& +&0814, 1.81395645], [3.996635142, 3.1116913, 8.03733905], [2.050018863, 3.1116913, 8.03733905], [3.996635142, -3.1116913,& +& 8.03733905], [2.050018863, -3.1116913, 8.03733905], [3.996635142, 3.1116913, 1.81395645], [3.996635142, -3.1116913, 1.8& +&1395645], [4.806678616, 1.783351614, 8.660870403], [1.239975389, 1.783351614, 8.660870403], [4.806678616, -1.783351614, & +&8.660870403], [1.239975389, -1.783351614, 8.660870403], [4.806678616, 3.735222653, 6.708999364], [1.239975389, 3.7352226& +&53, 6.708999364], [4.806678616, -3.735222653, 6.708999364], [1.239975389, -3.735222653, 6.708999364], [4.806678616, 3.73& +&5222653, 3.142296136], [1.239975389, 3.735222653, 3.142296136], [4.806678616, -3.735222653, 3.142296136], [1.239975389, & +&-3.735222653, 3.142296136], [6.758549656, 1.783351614, 6.708999364], [6.758549656, -1.783351614, 6.708999364], [6.758549& +&656, 1.783351614, 3.142296136], [6.758549656, -1.783351614, 3.142296136], [5.179311019, 3.957815957, 4.92564775], [0.867& +&342986, 3.957815957, 4.92564775], [5.179311019, -3.957815957, 4.92564775], [0.867342986, -3.957815957, 4.92564775], [6.9& +&81142959, 2.155984017, 4.92564775], [6.981142959, -2.155984017, 4.92564775], [5.179311019, 0.0, 8.883463706], [0.8673429& +&86, 0.0, 8.883463706], [6.981142959, 0.0, 7.081631766], [6.981142959, 0.0, 2.769663733], [3.023327003, 2.155984017, 8.88& +&3463706], [3.023327003, -2.155984017, 8.883463706], [3.023327003, 3.957815957, 7.081631766], [3.023327003, -3.957815957,& +& 7.081631766], [3.023327003, 3.957815957, 2.769663733], [3.023327003, -3.957815957, 2.769663733], [-7.530274332, 0.0, 4.& +&92564775], [-3.023327003, 4.506947329, 4.92564775], [-3.023327003, -4.506947329, 4.92564775], [-3.023327003, 0.0, 9.4325& +&95079], [-0.421239749, 2.602087254, 7.527735003], [-5.625414256, 2.602087254, 7.527735003], [-0.421239749, -2.602087254,& +& 7.527735003], [-5.625414256, -2.602087254, 7.527735003], [-5.625414256, 2.602087254, 2.323560496], [-5.625414256, -2.60& +&2087254, 2.323560496], [-2.189020584, 0.834306418, 9.275410942], [-3.857633421, 0.834306418, 9.275410942], [-2.189020584& +&, -0.834306418, 9.275410942], [-3.857633421, -0.834306418, 9.275410942], [-2.189020584, 4.349763192, 5.759954168], [-3.8& +&57633421, 4.349763192, 5.759954168], [-2.189020584, -4.349763192, 5.759954168], [-3.857633421, -4.349763192, 5.759954168& +&], [-2.189020584, 4.349763192, 4.091341332], [-3.857633421, 4.349763192, 4.091341332], [-2.189020584, -4.349763192, 4.09& +&1341332], [-3.857633421, -4.349763192, 4.091341332], [-7.373090195, 0.834306418, 5.759954168], [-7.373090195, -0.8343064& +&18, 5.759954168], [-7.373090195, 0.834306418, 4.091341332], [-7.373090195, -0.834306418, 4.091341332], [0.088364297, 3.1& +&116913, 5.898955889], [-6.135018303, 3.1116913, 5.898955889], [0.088364297, -3.1116913, 5.898955889], [-6.135018303, -3.& +&1116913, 5.898955889], [0.088364297, 3.1116913, 3.95233961], [-6.135018303, 3.1116913, 3.95233961], [0.088364297, -3.111& +&6913, 3.95233961], [-6.135018303, -3.1116913, 3.95233961], [0.088364297, 0.97330814, 8.03733905], [-6.135018303, 0.97330& +&814, 8.03733905], [0.088364297, -0.97330814, 8.03733905], [-6.135018303, -0.97330814, 8.03733905], [-6.135018303, 0.9733& +&0814, 1.81395645], [-6.135018303, -0.97330814, 1.81395645], [-2.050018863, 3.1116913, 8.03733905], [-3.996635142, 3.1116& +&913, 8.03733905], [-2.050018863, -3.1116913, 8.03733905], [-3.996635142, -3.1116913, 8.03733905], [-3.996635142, 3.11169& +&13, 1.81395645], [-3.996635142, -3.1116913, 1.81395645], [-1.239975389, 1.783351614, 8.660870403], [-4.806678616, 1.7833& +&51614, 8.660870403], [-1.239975389, -1.783351614, 8.660870403], [-4.806678616, -1.783351614, 8.660870403], [-1.239975389& +&, 3.735222653, 6.708999364], [-4.806678616, 3.735222653, 6.708999364], [-1.239975389, -3.735222653, 6.708999364], [-4.80& +&6678616, -3.735222653, 6.708999364], [-1.239975389, 3.735222653, 3.142296136], [-4.806678616, 3.735222653, 3.142296136],& +& [-1.239975389, -3.735222653, 3.142296136], [-4.806678616, -3.735222653, 3.142296136], [-6.758549656, 1.783351614, 6.708& +&999364], [-6.758549656, -1.783351614, 6.708999364], [-6.758549656, 1.783351614, 3.142296136], [-6.758549656, -1.78335161& +&4, 3.142296136], [-0.867342986, 3.957815957, 4.92564775], [-5.179311019, 3.957815957, 4.92564775], [-0.867342986, -3.957& +&815957, 4.92564775], [-5.179311019, -3.957815957, 4.92564775], [-6.981142959, 2.155984017, 4.92564775], [-6.981142959, -& +&2.155984017, 4.92564775], [-0.867342986, 0.0, 8.883463706], [-5.179311019, 0.0, 8.883463706], [-6.981142959, 0.0, 7.0816& +&31766], [-6.981142959, 0.0, 2.769663733], [-3.023327003, 2.155984017, 8.883463706], [-3.023327003, -2.155984017, 8.88346& +&3706], [-3.023327003, 3.957815957, 7.081631766], [-3.023327003, -3.957815957, 7.081631766], [-3.023327003, 3.957815957, & +&2.769663733], [-3.023327003, -3.957815957, 2.769663733], [1.319706753, 4.231247049, 2.09397596], [1.319706753, -4.231247& +&049, 2.09397596], [2.102976739, 4.083678226, 2.877245946], [0.536436767, 4.083678226, 2.877245946], [2.102976739, -4.083& +&678226, 2.877245946], [0.536436767, -4.083678226, 2.877245946], [2.102976739, 4.083678226, 1.310705975], [0.536436767, 4& +&.083678226, 1.310705975], [2.102976739, -4.083678226, 1.310705975], [0.536436767, -4.083678226, 1.310705975], [4.2410487& +&77, 2.921342024, 3.007744614], [4.241048777, -2.921342024, 3.007744614], [4.241048777, 2.921342024, 1.180207306], [4.241& +&048777, -2.921342024, 1.180207306], [0.405938099, 2.921342024, 5.015317984], [0.405938099, -2.921342024, 5.015317984], [& +&2.993966668, 3.506730538, 3.768235876], [-0.354553163, 3.506730538, 3.768235876], [2.993966668, -3.506730538, 3.76823587& +&6], [-0.354553163, -3.506730538, 3.768235876], [2.993966668, 3.506730538, 0.419716045], [-0.354553163, 3.506730538, 0.41& +&9716045], [2.993966668, -3.506730538, 0.419716045], [-0.354553163, -3.506730538, 0.419716045], [3.343804295, 3.715707299& +&, 2.09397596], [-0.704390789, 3.715707299, 2.09397596], [3.343804295, -3.715707299, 2.09397596], [-0.704390789, -3.71570& +&7299, 2.09397596], [5.035414052, 2.024097542, 2.09397596], [5.035414052, -2.024097542, 2.09397596], [1.319706753, 3.7157& +&07299, 4.118073502], [1.319706753, -3.715707299, 4.118073502], [1.319706753, 3.715707299, 0.069878419], [1.319706753, -3& +&.715707299, 0.069878419], [-1.319706753, 4.231247049, 2.09397596], [-1.319706753, -4.231247049, 2.09397596], [-0.5364367& +&67, 4.083678226, 2.877245946], [-2.102976739, 4.083678226, 2.877245946], [-0.536436767, -4.083678226, 2.877245946], [-2.& +&102976739, -4.083678226, 2.877245946], [-0.536436767, 4.083678226, 1.310705975], [-2.102976739, 4.083678226, 1.310705975& +&], [-0.536436767, -4.083678226, 1.310705975], [-2.102976739, -4.083678226, 1.310705975], [-4.241048777, 2.921342024, 3.0& +&07744614], [-4.241048777, -2.921342024, 3.007744614], [-4.241048777, 2.921342024, 1.180207306], [-4.241048777, -2.921342& +&024, 1.180207306], [-0.405938099, 2.921342024, 5.015317984], [-0.405938099, -2.921342024, 5.015317984], [0.354553163, 3.& +&506730538, 3.768235876], [-2.993966668, 3.506730538, 3.768235876], [0.354553163, -3.506730538, 3.768235876], [-2.9939666& +&68, -3.506730538, 3.768235876], [0.354553163, 3.506730538, 0.419716045], [-2.993966668, 3.506730538, 0.419716045], [0.35& +&4553163, -3.506730538, 0.419716045], [-2.993966668, -3.506730538, 0.419716045], [0.704390789, 3.715707299, 2.09397596], & +&[-3.343804295, 3.715707299, 2.09397596], [0.704390789, -3.715707299, 2.09397596], [-3.343804295, -3.715707299, 2.0939759& +&6], [-5.035414052, 2.024097542, 2.09397596], [-5.035414052, -2.024097542, 2.09397596], [-1.319706753, 3.715707299, 4.118& +&073502], [-1.319706753, -3.715707299, 4.118073502], [-1.319706753, 3.715707299, 0.069878419], [-1.319706753, -3.71570729& +&9, 0.069878419], [6.867030861, 0.0, -0.182969166], [2.635783811, 4.231247049, -0.182969166], [2.635783811, -4.231247049,& +& -0.182969166], [5.078695434, 2.442911623, 2.259942457], [5.078695434, -2.442911623, 2.259942457], [5.078695434, 2.44291& +&1623, -2.625880789], [5.078695434, -2.442911623, -2.625880789], [3.419053797, 4.083678226, 0.60030082], [1.852513826, 4.& +&083678226, 0.60030082], [3.419053797, -4.083678226, 0.60030082], [1.852513826, -4.083678226, 0.60030082], [3.419053797, & +&4.083678226, -0.966239152], [1.852513826, 4.083678226, -0.966239152], [3.419053797, -4.083678226, -0.966239152], [1.8525& +&13826, -4.083678226, -0.966239152], [6.719462037, 0.783269986, 0.60030082], [6.719462037, -0.783269986, 0.60030082], [6.& +&719462037, 0.783269986, -0.966239152], [6.719462037, -0.783269986, -0.966239152], [5.557125835, 2.921342024, 0.730799488& +&], [5.557125835, -2.921342024, 0.730799488], [5.557125835, 2.921342024, -1.09673782], [5.557125835, -2.921342024, -1.096& +&73782], [5.557125835, 0.913768654, -3.10431119], [5.557125835, -0.913768654, -3.10431119], [3.549552465, 2.921342024, -3& +&.10431119], [3.549552465, -2.921342024, -3.10431119], [4.310043727, 1.674259915, -3.689699704], [4.310043727, -1.6742599& +&15, -3.689699704], [4.310043727, 3.506730538, 1.491290749], [0.961523896, 3.506730538, 1.491290749], [4.310043727, -3.50& +&6730538, 1.491290749], [0.961523896, -3.506730538, 1.491290749], [4.310043727, 3.506730538, -1.857229082], [0.961523896,& +& 3.506730538, -1.857229082], [4.310043727, -3.506730538, -1.857229082], [0.961523896, -3.506730538, -1.857229082], [6.14& +&2514349, 1.674259915, 1.491290749], [6.142514349, -1.674259915, 1.491290749], [6.142514349, 1.674259915, -1.857229082], & +&[6.142514349, -1.674259915, -1.857229082], [4.659881353, 3.715707299, -0.182969166], [0.61168627, 3.715707299, -0.182969& +&166], [4.659881353, -3.715707299, -0.182969166], [0.61168627, -3.715707299, -0.182969166], [6.351491111, 2.024097542, -0& +&.182969166], [6.351491111, -2.024097542, -0.182969166], [4.659881353, 0.0, -3.898676466], [6.351491111, 0.0, 1.841128375& +&], [6.351491111, 0.0, -2.207066708], [2.635783811, 3.715707299, 1.841128375], [2.635783811, -3.715707299, 1.841128375], & +&[2.635783811, 3.715707299, -2.207066708], [2.635783811, -3.715707299, -2.207066708], [-6.867030861, 0.0, -0.182969166], & +&[-2.635783811, 4.231247049, 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[-2.355012411, -1.093739313& +&, -6.229795785], [-2.355012411, 2.007815862, -5.315719237], [-2.355012411, -2.007815862, -5.315719237] /), shape(sxyz_od& +&ichlorobenzene_xtb),order=(/2,1/)) +real(wp), parameter, dimension(606) :: sarea_odichlorobenzene_xtb = (/ 0.273640133, 0.273640133, 0.273640133, 0.27364013& +&3, 0.700044481, 0.700044481, 0.700044481, 0.700044481, 0.700044481, 0.700044481, 0.586965023, 0.586965023, 0.586965023, & +&0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.5& +&86965023, 0.586965023, 0.586965023, 0.586965023, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.7107& +&00351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.7107003& +&51, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.685872655, 0.685872655, 0.685872655, 0.685872655,& +& 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.& +&685872655, 0.685872655, 0.685872655, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692& +&986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986& +&583, 0.273640133, 0.273640133, 0.273640133, 0.273640133, 0.700044481, 0.700044481, 0.700044481, 0.700044481, 0.700044481& +&, 0.700044481, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0& +&.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.710700351, 0.71& +&0700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.71070& +&0351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.71070035& +&1, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, & +&0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.692986583, 0.692986583, 0.6& +&92986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.6929& +&86583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.241185721, 0.241185721, 0.517349488, 0.517349488, 0.5173494& +&88, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.626409493, 0.626409493, 0.626409493, 0.626409493,& +& 0.626409493, 0.626409493, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.& +&604526425, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610& +&796623, 0.610796623, 0.241185721, 0.241185721, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349& +&488, 0.517349488, 0.517349488, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.604526425& +&, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.610796623, 0.610796623, 0& +&.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.241185721, 0.24& +&1185721, 0.241185721, 0.617017436, 0.617017436, 0.617017436, 0.617017436, 0.517349488, 0.517349488, 0.517349488, 0.51734& +&9488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.62640949& +&3, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.604526425, 0.604526425, & +&0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.6& +&04526425, 0.604526425, 0.604526425, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.6107& +&96623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.241185721, 0.241185721, 0.2411857& +&21, 0.617017436, 0.617017436, 0.617017436, 0.617017436, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488,& +& 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.626409493, 0.626409493, 0.& +&626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.604526425, 0.604526425, 0.604526425, 0.604& +&526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526& +&425, 0.604526425, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623& +&, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.241185721, 0.241185721, 0.241185721, 0.241185721, 0& +&.617017436, 0.617017436, 0.617017436, 0.617017436, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.51& +&7349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.62640& +&9493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.62640949& +&3, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, & +&0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.6& +&10796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.6107& +&96623, 0.610796623, 0.241185721, 0.241185721, 0.241185721, 0.241185721, 0.617017436, 0.617017436, 0.617017436, 0.6170174& +&36, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488,& +& 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.& +&626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.604526425, 0.604526425, 0.604526425, 0.604& +&526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526& +&425, 0.604526425, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623& +&, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.070423299, 0.180161591, 0& +&.180161591, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.18& +&2903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.17651& +&4367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.17834518& +&9, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.180161591, 0.180161591, 0.180161591, & +&0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.1& +&82903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.1765& +&14367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.1783451& +&89, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.070423299, 0.180161591, 0.180161591, 0.151059761, 0.151059761,& +& 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.& +&182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176& +&514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345& +&189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.070423299& +&, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0& +&.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.18& +&2903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.17651& +&4367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.17834518& +&9, 0.178345189, 0.178345189 /) +real(wp), parameter, dimension(606) :: su_odichlorobenzene_xtb = (/ -0.002481011, -0.002258374, -0.002258374, -0.0026112& +&41, -0.002536438, -0.003069051, -0.002536438, -0.003069051, -0.001667192, -0.001667192, -0.00259954, -0.002693876, -0.00& +&259954, -0.002693876, -0.002415443, -0.002394639, -0.002415443, -0.002394639, -0.002170111, -0.002229271, -0.002170111, & +&-0.002229271, -0.002481103, -0.002481103, -0.002355654, -0.002355654, -0.002483474, -0.00279929, -0.002483474, -0.002799& +&29, -0.002262466, -0.000532066, -0.002262466, -0.000532066, -0.002582996, -0.003034052, -0.002582996, -0.003034052, -0.0& +&01313992, -0.001313992, -0.002569914, -0.002701514, -0.002569914, -0.002701514, -0.00143036, -0.00143036, -0.002605703, & +&-0.002900866, -0.002605703, -0.002900866, -0.002536086, -0.002726471, -0.002536086, -0.002726471, -0.001989115, -0.00163& +&5449, -0.001989115, -0.001635449, -0.00246335, -0.00246335, -0.001997474, -0.001997474, -0.00239166, -0.002485005, -0.00& +&239166, -0.002485005, -0.002459785, -0.002459785, -0.002647869, -0.002959817, -0.002499566, -0.001781049, -0.002598003, & +&-0.002598003, -0.00253042, -0.00253042, -0.002154506, -0.002154506, -0.002481011, -0.002258374, -0.002258374, -0.0026112& +&41, -0.003069051, -0.002536438, -0.003069051, -0.002536438, -0.001667192, -0.001667192, -0.002693876, -0.00259954, -0.00& +&2693876, -0.00259954, -0.002394639, -0.002415443, -0.002394639, -0.002415443, -0.002229271, -0.002170111, -0.002229271, & +&-0.002170111, -0.002481103, -0.002481103, -0.002355654, -0.002355654, -0.00279929, -0.002483474, -0.00279929, -0.0024834& +&74, -0.000532066, -0.002262466, -0.000532066, -0.002262466, -0.003034052, -0.002582996, -0.003034052, -0.002582996, -0.0& +&01313992, -0.001313992, -0.002701514, -0.002569914, -0.002701514, -0.002569914, -0.00143036, -0.00143036, -0.002900866, & +&-0.002605703, -0.002900866, -0.002605703, -0.002726471, -0.002536086, -0.002726471, -0.002536086, -0.001635449, -0.00198& +&9115, -0.001635449, -0.001989115, -0.00246335, -0.00246335, -0.001997474, -0.001997474, -0.002485005, -0.00239166, -0.00& +&2485005, -0.00239166, -0.002459785, -0.002459785, -0.002959817, -0.002647869, -0.002499566, -0.001781049, -0.002598003, & +&-0.002598003, -0.00253042, -0.00253042, -0.002154506, -0.002154506, 0.000829297, 0.000829297, 0.000927232, 0.000314109, & +&0.000927232, 0.000314109, 0.001004099, 0.001068087, 0.001004099, 0.001068087, 1.3424e-05, 1.3424e-05, 0.00017478, 0.0001& +&7478, 8.7226e-05, 8.7226e-05, 1.0365e-05, -3.0282e-05, 1.0365e-05, -3.0282e-05, 0.00010128, 0.001104494, 0.00010128, 0.0& +&01104494, 0.001121418, 0.000231255, 0.001121418, 0.000231255, 0.000137438, 0.000137438, 0.000364637, 0.000364637, 0.0010& +&42882, 0.001042882, 0.000829297, 0.000829297, 0.000314109, 0.000927232, 0.000314109, 0.000927232, 0.001068087, 0.0010040& +&99, 0.001068087, 0.001004099, 1.3424e-05, 1.3424e-05, 0.00017478, 0.00017478, 8.7226e-05, 8.7226e-05, -3.0282e-05, 1.036& +&5e-05, -3.0282e-05, 1.0365e-05, 0.001104494, 0.00010128, 0.001104494, 0.00010128, 0.000231255, 0.001121418, 0.000231255,& +& 0.001121418, 0.000137438, 0.000137438, 0.000364637, 0.000364637, 0.001042882, 0.001042882, 0.000472648, 0.000785302, 0.& +&000785302, 0.000750027, 0.000750027, 0.001711848, 0.001711848, 0.000681238, 0.000342003, 0.000681238, 0.000342003, 0.000& +&836279, 0.00059334, 0.000836279, 0.00059334, 0.000976369, 0.000976369, 0.001190899, 0.001190899, 0.001939169, 0.00193916& +&9, 0.00205625, 0.00205625, 0.002097862, 0.002097862, 0.000296142, 0.000296142, 0.000229077, 0.000229077, 0.000647865, -2& +&.7835e-05, 0.000647865, -2.7835e-05, 0.000983123, 1.8444e-05, 0.000983123, 1.8444e-05, 0.00182466, 0.00182466, 0.0022257& +&87, 0.002225787, 0.001419844, 0.000187634, 0.001419844, 0.000187634, 0.001950092, 0.001950092, 0.000219912, 0.00149579, & +&0.002057854, -0.00015355, -0.00015355, 0.000385362, 0.000385362, 0.000472648, 0.000785302, 0.000785302, 0.000750027, 0.0& +&00750027, 0.001711848, 0.001711848, 0.000342003, 0.000681238, 0.000342003, 0.000681238, 0.00059334, 0.000836279, 0.00059& +&334, 0.000836279, 0.000976369, 0.000976369, 0.001190899, 0.001190899, 0.001939169, 0.001939169, 0.00205625, 0.00205625, & +&0.002097862, 0.002097862, 0.000296142, 0.000296142, 0.000229077, 0.000229077, -2.7835e-05, 0.000647865, -2.7835e-05, 0.0& +&00647865, 1.8444e-05, 0.000983123, 1.8444e-05, 0.000983123, 0.00182466, 0.00182466, 0.002225787, 0.002225787, 0.00018763& +&4, 0.001419844, 0.000187634, 0.001419844, 0.001950092, 0.001950092, 0.000219912, 0.00149579, 0.002057854, -0.00015355, -& +&0.00015355, 0.000385362, 0.000385362, 0.000459165, 0.000716794, 0.000716794, 0.002308097, 0.002424079, 6.511e-06, 0.0024& +&24079, 6.511e-06, 0.001796872, 0.002412163, 0.001796872, 0.002412163, 0.000674145, 0.000646696, 0.000674145, 0.000646696& +&, 0.000854071, 0.00060058, 0.000854071, 0.00060058, 0.002302265, 0.002302265, 0.000104637, 0.000104637, 0.001536644, 0.0& +&01536644, 0.001591993, 0.001591993, 0.002225864, 0.001301269, 0.002225864, 0.001301269, 0.001901282, 0.001453587, 0.0019& +&01282, 0.001453587, 5.9164e-05, 0.000399503, 5.9164e-05, 0.000399503, 0.001653395, 0.000555409, 0.001653395, 0.000555409& +&, 0.002428771, 0.002428771, 0.000708104, 0.000187437, 0.000708104, 0.000187437, 0.000972789, 0.000972789, 0.000644344, 0& +&.000687512, 0.002376708, 0.002257427, 0.002257427, 0.000434, 0.000434, 0.001104728, 0.001104728, 0.000459165, 0.00071679& +&4, 0.000716794, 0.002308097, 6.511e-06, 0.002424079, 6.511e-06, 0.002424079, 0.002412163, 0.001796872, 0.002412163, 0.00& +&1796872, 0.000646696, 0.000674145, 0.000646696, 0.000674145, 0.00060058, 0.000854071, 0.00060058, 0.000854071, 0.0023022& +&65, 0.002302265, 0.000104637, 0.000104637, 0.001536644, 0.001536644, 0.001591993, 0.001591993, 0.001301269, 0.002225864,& +& 0.001301269, 0.002225864, 0.001453587, 0.001901282, 0.001453587, 0.001901282, 0.000399503, 5.9164e-05, 0.000399503, 5.9& +&164e-05, 0.000555409, 0.001653395, 0.000555409, 0.001653395, 0.002428771, 0.002428771, 0.000187437, 0.000708104, 0.00018& +&7437, 0.000708104, 0.000972789, 0.000972789, 0.000687512, 0.000644344, 0.002376708, 0.002257427, 0.002257427, 0.000434, & +&0.000434, 0.001104728, 0.001104728, 0.00465777, 0.002975659, 0.002975659, 0.002806233, 0.002806233, 0.004589499, 0.00458& +&9499, 0.004629223, 0.004629223, 0.00393162, 0.00393162, 0.003885186, 0.003885186, 0.004089419, 0.004089419, 0.003966161,& +& 0.003966161, 0.000629932, 0.000629932, 0.000742742, 0.000742742, 0.00064988, 0.00064988, 0.004532116, 0.004532116, 0.00& +&455881, 0.00455881, 0.001557507, 0.001557507, 0.004611356, 0.004611356, 6.074e-05, 0.001516419, 0.004486747, 0.00448974,& +& 0.00465777, 0.002975659, 0.002975659, 0.002806233, 0.002806233, 0.004589499, 0.004589499, 0.004629223, 0.004629223, 0.0& +&0393162, 0.00393162, 0.003885186, 0.003885186, 0.004089419, 0.004089419, 0.003966161, 0.003966161, 0.000629932, 0.000629& +&932, 0.000742742, 0.000742742, 0.00064988, 0.00064988, 0.004532116, 0.004532116, 0.00455881, 0.00455881, 0.001557507, 0.& +&001557507, 0.004611356, 0.004611356, 6.074e-05, 0.001516419, 0.004486747, 0.00448974, 0.001876151, 0.004499031, 0.004449& +&296, 0.004449296, 0.004565584, 0.004231474, 0.004565584, 0.004231474, 1.0146e-05, 1.0146e-05, 0.000119522, 0.000119522, & +&0.003538136, 0.003538136, 0.002242108, 0.002242108, 0.004579606, 0.004579606, 0.003963299, 0.001659223, 0.003963299, 0.0& +&01659223, 0.004616699, 0.002046777, 0.004616699, 0.002046777, 0.002285363, 0.002285363, 0.004369274, 0.004369274, 3.654e& +&-06, 3.654e-06, 0.001154105, 0.001154105, 0.004592085, 0.001970447, 0.004499358, 0.00440409, 0.00440409, 0.00081015, 0.0& +&0081015, 0.001876151, 0.004499031, 0.004449296, 0.004449296, 0.004231474, 0.004565584, 0.004231474, 0.004565584, 1.0146e& +&-05, 1.0146e-05, 0.000119522, 0.000119522, 0.003538136, 0.003538136, 0.002242108, 0.002242108, 0.004579606, 0.004579606,& +& 0.001659223, 0.003963299, 0.001659223, 0.003963299, 0.002046777, 0.004616699, 0.002046777, 0.004616699, 0.002285363, 0.& +&002285363, 0.004369274, 0.004369274, 3.654e-06, 3.654e-06, 0.001154105, 0.001154105, 0.001970447, 0.004592085, 0.0044993& +&58, 0.00440409, 0.00440409, 0.00081015, 0.00081015 /) +real(wp), parameter, dimension(606) :: spot_odichlorobenzene_xtb = (/ -0.032269825, -0.036114758, -0.036114758, -0.05719& +&9019, -0.046059888, -0.064878277, -0.046059888, -0.064878277, -0.006766756, -0.006766756, -0.054549434, -0.059748915, -0& +&.054549434, -0.059748915, -0.040263294, -0.043238129, -0.040263294, -0.043238129, -0.029143173, -0.030075689, -0.0291431& +&73, -0.030075689, -0.03713339, -0.03713339, -0.026232533, -0.026232533, -0.038793815, -0.060209522, -0.038793815, -0.060& +&209522, -0.026469759, -0.03356913, -0.026469759, -0.03356913, -0.047293338, -0.076056928, -0.047293338, -0.076056928, 0.& +&011410746, 0.011410746, -0.050150313, -0.055593033, -0.050150313, -0.055593033, 0.000222034, 0.000222034, -0.050916911, & +&-0.062767912, -0.050916911, -0.062767912, -0.043730502, -0.052960451, -0.043730502, -0.052960451, -0.019772729, -0.01783& +&4493, -0.019772729, -0.017834493, -0.041897489, -0.041897489, -0.017095255, -0.017095255, -0.034202042, -0.041337892, -0& +&.034202042, -0.041337892, -0.032772618, -0.032772618, -0.051066089, -0.066804484, -0.043184382, -0.010604961, -0.0553876& +&38, -0.055387638, -0.048283027, -0.048283027, -0.01521461, -0.01521461, -0.032269825, -0.036114758, -0.036114758, -0.057& +&199019, -0.064878277, -0.046059888, -0.064878277, -0.046059888, -0.006766756, -0.006766756, -0.059748915, -0.054549434, & +&-0.059748915, -0.054549434, -0.043238129, -0.040263294, -0.043238129, -0.040263294, -0.030075689, -0.029143173, -0.03007& +&5689, -0.029143173, -0.03713339, -0.03713339, -0.026232533, -0.026232533, -0.060209522, -0.038793815, -0.060209522, -0.0& +&38793815, -0.03356913, -0.026469759, -0.03356913, -0.026469759, -0.076056928, -0.047293338, -0.076056928, -0.047293338, & +&0.011410746, 0.011410746, -0.055593033, -0.050150313, -0.055593033, -0.050150313, 0.000222034, 0.000222034, -0.062767912& +&, -0.050916911, -0.062767912, -0.050916911, -0.052960451, -0.043730502, -0.052960451, -0.043730502, -0.017834493, -0.019& +&772729, -0.017834493, -0.019772729, -0.041897489, -0.041897489, -0.017095255, -0.017095255, -0.041337892, -0.034202042, & +&-0.041337892, -0.034202042, -0.032772618, -0.032772618, -0.066804484, -0.051066089, -0.043184382, -0.010604961, -0.05538& +&7638, -0.055387638, -0.048283027, -0.048283027, -0.01521461, -0.01521461, -0.002059168, -0.002059168, -0.014842503, -0.0& +&11703668, -0.014842503, -0.011703668, 0.006780434, 0.008759453, 0.006780434, 0.008759453, -0.026505754, -0.026505754, 0.& +&01321986, 0.01321986, -0.056101464, -0.056101464, -0.037107129, -0.027925672, -0.037107129, -0.027925672, 0.018981852, 0& +&.02132745, 0.018981852, 0.02132745, -0.005052728, 0.001069147, -0.005052728, 0.001069147, -0.002362575, -0.002362575, -0& +&.035103469, -0.035103469, 0.021520202, 0.021520202, -0.002059168, -0.002059168, -0.011703668, -0.014842503, -0.011703668& +&, -0.014842503, 0.008759453, 0.006780434, 0.008759453, 0.006780434, -0.026505754, -0.026505754, 0.01321986, 0.01321986, & +&-0.056101464, -0.056101464, -0.027925672, -0.037107129, -0.027925672, -0.037107129, 0.02132745, 0.018981852, 0.02132745,& +& 0.018981852, 0.001069147, -0.005052728, 0.001069147, -0.005052728, -0.002362575, -0.002362575, -0.035103469, -0.0351034& +&69, 0.021520202, 0.021520202, 0.047477321, 0.019484486, 0.019484486, -0.007195711, -0.007195711, 0.045954762, 0.04595476& +&2, 0.013287783, 0.014335765, 0.013287783, 0.014335765, 0.025776626, 0.02581836, 0.025776626, 0.02581836, 0.036311943, 0.& +&036311943, 0.049960999, 0.049960999, 0.019218385, 0.019218385, 0.035003257, 0.035003257, 0.055613437, 0.055613437, 0.048& +&463044, 0.048463044, 0.064113093, 0.064113093, 0.004706274, 0.010466932, 0.004706274, 0.010466932, 0.034933739, 0.034733& +&877, 0.034933739, 0.034733877, 0.015238685, 0.015238685, 0.047186069, 0.047186069, 0.02266183, 0.023564176, 0.02266183, & +&0.023564176, 0.03650952, 0.03650952, 0.073453125, 0.012009658, 0.053340918, 8.4804e-05, 8.4804e-05, 0.035948859, 0.03594& +&8859, 0.047477321, 0.019484486, 0.019484486, -0.007195711, -0.007195711, 0.045954762, 0.045954762, 0.014335765, 0.013287& +&783, 0.014335765, 0.013287783, 0.02581836, 0.025776626, 0.02581836, 0.025776626, 0.036311943, 0.036311943, 0.049960999, & +&0.049960999, 0.019218385, 0.019218385, 0.035003257, 0.035003257, 0.055613437, 0.055613437, 0.048463044, 0.048463044, 0.0& +&64113093, 0.064113093, 0.010466932, 0.004706274, 0.010466932, 0.004706274, 0.034733877, 0.034933739, 0.034733877, 0.0349& +&33739, 0.015238685, 0.015238685, 0.047186069, 0.047186069, 0.023564176, 0.02266183, 0.023564176, 0.02266183, 0.03650952,& +& 0.03650952, 0.073453125, 0.012009658, 0.053340918, 8.4804e-05, 8.4804e-05, 0.035948859, 0.035948859, 0.06429345, 0.0328& +&61272, 0.032861272, 0.068950758, 0.056246517, 0.062954889, 0.056246517, 0.062954889, 0.070389038, 0.066724131, 0.0703890& +&38, 0.066724131, 0.029968924, 0.029755956, 0.029968924, 0.029755956, 0.037435735, 0.03739083, 0.037435735, 0.03739083, 0& +&.058018319, 0.058018319, 0.040641031, 0.040641031, 0.046194065, 0.046194065, 0.068340933, 0.068340933, 0.053770828, 0.05& +&3241957, 0.053770828, 0.053241957, 0.066458797, 0.065699516, 0.066458797, 0.065699516, 0.029136567, 0.028497979, 0.02913& +&6567, 0.028497979, 0.045159228, 0.046024402, 0.045159228, 0.046024402, 0.056595125, 0.056595125, 0.03678608, 0.036628473& +&, 0.03678608, 0.036628473, 0.051638306, 0.051638306, 0.075333775, 0.076568165, 0.062818747, 0.060990338, 0.060990338, 0.& +&024892173, 0.024892173, 0.044603638, 0.044603638, 0.06429345, 0.032861272, 0.032861272, 0.068950758, 0.062954889, 0.0562& +&46517, 0.062954889, 0.056246517, 0.066724131, 0.070389038, 0.066724131, 0.070389038, 0.029755956, 0.029968924, 0.0297559& +&56, 0.029968924, 0.03739083, 0.037435735, 0.03739083, 0.037435735, 0.058018319, 0.058018319, 0.040641031, 0.040641031, 0& +&.046194065, 0.046194065, 0.068340933, 0.068340933, 0.053241957, 0.053770828, 0.053241957, 0.053770828, 0.065699516, 0.06& +&6458797, 0.065699516, 0.066458797, 0.028497979, 0.029136567, 0.028497979, 0.029136567, 0.046024402, 0.045159228, 0.04602& +&4402, 0.045159228, 0.056595125, 0.056595125, 0.036628473, 0.03678608, 0.036628473, 0.03678608, 0.051638306, 0.051638306,& +& 0.076568165, 0.075333775, 0.062818747, 0.060990338, 0.060990338, 0.024892173, 0.024892173, 0.044603638, 0.044603638, 0.& +&044229203, 0.029072383, 0.029072383, 0.056323055, 0.056323055, 0.040405266, 0.040405266, 0.047776552, 0.047776552, 0.039& +&457209, 0.039457209, 0.048673697, 0.048673697, 0.025494965, 0.025494965, 0.058302943, 0.058302943, 0.063491575, 0.063491& +&575, 0.034354143, 0.034354143, 0.052978036, 0.052978036, 0.035196817, 0.035196817, 0.051929768, 0.051929768, 0.044339897& +&, 0.044339897, 0.044233267, 0.044233267, 0.015339528, 0.064248563, 0.033085428, 0.053384289, 0.044229203, 0.029072383, 0& +&.029072383, 0.056323055, 0.056323055, 0.040405266, 0.040405266, 0.047776552, 0.047776552, 0.039457209, 0.039457209, 0.04& +&8673697, 0.048673697, 0.025494965, 0.025494965, 0.058302943, 0.058302943, 0.063491575, 0.063491575, 0.034354143, 0.03435& +&4143, 0.052978036, 0.052978036, 0.035196817, 0.035196817, 0.051929768, 0.051929768, 0.044339897, 0.044339897, 0.04423326& +&7, 0.044233267, 0.015339528, 0.064248563, 0.033085428, 0.053384289, 0.073410259, 0.074424444, 0.07130341, 0.07130341, 0.& +&073225699, 0.075837864, 0.073225699, 0.075837864, 0.070750816, 0.070750816, 0.074754165, 0.074754165, 0.072232892, 0.072& +&232892, 0.071144111, 0.071144111, 0.071378832, 0.071378832, 0.072314008, 0.074976604, 0.072314008, 0.074976604, 0.072081& +&102, 0.077735908, 0.072081102, 0.077735908, 0.071121437, 0.071121437, 0.071375016, 0.071375016, 0.070522786, 0.070522786& +&, 0.072470257, 0.072470257, 0.071967553, 0.079297516, 0.071422961, 0.07401996, 0.07401996, 0.072511168, 0.072511168, 0.0& +&73410259, 0.074424444, 0.07130341, 0.07130341, 0.075837864, 0.073225699, 0.075837864, 0.073225699, 0.070750816, 0.070750& +&816, 0.074754165, 0.074754165, 0.072232892, 0.072232892, 0.071144111, 0.071144111, 0.071378832, 0.071378832, 0.074976604& +&, 0.072314008, 0.074976604, 0.072314008, 0.077735908, 0.072081102, 0.077735908, 0.072081102, 0.071121437, 0.071121437, 0& +&.071375016, 0.071375016, 0.070522786, 0.070522786, 0.072470257, 0.072470257, 0.079297516, 0.071967553, 0.071422961, 0.07& +&401996, 0.07401996, 0.072511168, 0.072511168 /) diff --git a/DB/xtb/onitrotoluene.fh b/DB/xtb/onitrotoluene.fh new file mode 100644 index 0000000..1477e23 --- /dev/null +++ b/DB/xtb/onitrotoluene.fh @@ -0,0 +1,576 @@ +!>COSMO file for onitrotoluene from xtb +real(wp), parameter :: area_onitrotoluene_xtb = 319.1946507243724, volume_onitrotoluene_xtb = 0, energy_onitrotoluene_xt& +&b = -29.5239223174 +integer, parameter, dimension(17) :: aid_onitrotoluene_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 /) +real(wp), parameter, dimension(17,3) :: axyz_onitrotoluene_xtb = reshape(btoa*(/ [4.84398659079928, 3.50967087743977, 0.& +&0], [5.31420881810059, -0.54339556657604, 0.0], [3.97438558909778, 1.35158808169578, 0.0], [0.08359816778114, -1.3630218& +&4937092, 0.0], [1.21918119042531, 1.04640871212948, 0.0], [-2.56290784249319, -1.38257028967267, 0.0], [-0.1902339507129& +&5, 3.27901729064588, 0.0], [1.43531935008171, -3.85805533351703, 0.0], [-3.99044384408566, 0.81952946671637, 0.0], [-2.8& +&0195722551435, 3.16890693728218, 0.0], [-3.5178990730958, -3.19934256565594, 0.0], [0.78067611501909, 5.08003857940919, & +&0.0], [2.65329690695212, -4.06344881320055, -1.65708380821735], [2.65329690695212, -4.06344881320055, 1.65708380821735],& +& [0.04392439743251, -5.38304031635891, 0.0], [-6.03925246866439, 0.69981232914561, 0.0], [-3.8991796280753, 4.9013512730& +&8838, 0.0] /), shape(axyz_onitrotoluene_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(17) :: aelement_onitrotoluene_xtb = (/ 'o', 'o', 'n', 'c', 'c', 'c', 'c', 'c', 'c& +&', 'c', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(791) :: sid_onitrotoluene_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& +&, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& +&, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& +&, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3& +&, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4& +&, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5& +&, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6& +&, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7& +&, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8& +&, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8& +&, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9& +&, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9& +&, 9, 9, 9, 9, 9, 9, 9, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 1& +&0, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 1& +&0, 10, 10, 10, 10, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 1& +&1, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 1& +&2, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 1& +&3, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 14, 14, 14, 14, 14, 1& +&4, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 1& +&4, 14, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 1& +&5, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 1& +&6, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 1& +&7, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 1& +&7 /) +real(wp), parameter, dimension(791,3) :: sxyz_onitrotoluene_xtb = reshape(btoa*(/ [8.305168235, 3.509670877, 0.0], [4.84& +&3986591, 6.970852522, 0.0], [4.843986591, 3.509670877, 3.461181644], [4.843986591, 3.509670877, -3.461181644], [6.842300& +&745, 5.507985031, 1.998314154], [2.845672437, 5.507985031, 1.998314154], [6.842300745, 5.507985031, -1.998314154], [2.84& +&5672437, 5.507985031, -1.998314154], [5.48470543, 4.150389717, 3.340469595], [4.203267752, 4.150389717, 3.340469595], [5& +&.48470543, 2.868952038, 3.340469595], [4.203267752, 2.868952038, 3.340469595], [5.48470543, 4.150389717, -3.340469595], & +&[4.203267752, 4.150389717, -3.340469595], [5.48470543, 2.868952038, -3.340469595], [4.203267752, 2.868952038, -3.3404695& +&95], [5.48470543, 6.850140472, 0.640718839], [4.203267752, 6.850140472, 0.640718839], [5.48470543, 6.850140472, -0.64071& +&8839], [4.203267752, 6.850140472, -0.640718839], [8.184456185, 4.150389717, 0.640718839], [8.184456185, 2.868952038, 0.6& +&40718839], [8.184456185, 4.150389717, -0.640718839], [8.184456185, 2.868952038, -0.640718839], [7.23365925, 5.899343537,& +& 0.747467414], [7.23365925, 5.899343537, -0.747467414], [7.23365925, 4.257138292, 2.389672659], [2.454313931, 4.25713829& +&2, 2.389672659], [7.23365925, 2.762203463, 2.389672659], [7.23365925, 4.257138292, -2.389672659], [2.454313931, 4.257138& +&292, -2.389672659], [7.23365925, 2.762203463, -2.389672659], [5.591454005, 5.899343537, 2.389672659], [4.096519176, 5.89& +&9343537, 2.389672659], [5.591454005, 5.899343537, -2.389672659], [4.096519176, 5.899343537, -2.389672659], [6.213539732,& +& 4.879224018, 2.868523446], [3.47443345, 4.879224018, 2.868523446], [6.213539732, 2.140117737, 2.868523446], [6.21353973& +&2, 4.879224018, -2.868523446], [3.47443345, 4.879224018, -2.868523446], [6.213539732, 2.140117737, -2.868523446], [6.213& +&539732, 6.378194324, 1.369553141], [3.47443345, 6.378194324, 1.369553141], [6.213539732, 6.378194324, -1.369553141], [3.& +&47443345, 6.378194324, -1.369553141], [7.712510037, 4.879224018, 1.369553141], [7.712510037, 2.140117737, 1.369553141], & +&[7.712510037, 4.879224018, -1.369553141], [7.712510037, 2.140117737, -1.369553141], [6.499708692, 6.549138379, 0.0], [3.& +&188264489, 6.549138379, 0.0], [7.883454093, 5.165392979, 0.0], [7.883454093, 1.853948776, 0.0], [6.499708692, 3.50967087& +&7, 3.039467502], [3.188264489, 3.509670877, 3.039467502], [6.499708692, 3.509670877, -3.039467502], [3.188264489, 3.5096& +&70877, -3.039467502], [7.883454093, 3.509670877, 1.655722102], [7.883454093, 3.509670877, -1.655722102], [4.843986591, 5& +&.165392979, 3.039467502], [4.843986591, 5.165392979, -3.039467502], [4.843986591, 6.549138379, 1.655722102], [4.84398659& +&1, 6.549138379, -1.655722102], [8.775390462, -0.543395567, 0.0], [5.314208818, -4.004577211, 0.0], [5.314208818, -0.5433& +&95567, 3.461181644], [5.314208818, -0.543395567, -3.461181644], [7.312522972, 1.454918587, 1.998314154], [7.312522972, -& +&2.541709721, 1.998314154], [7.312522972, 1.454918587, -1.998314154], [7.312522972, -2.541709721, -1.998314154], [5.95492& +&7657, 0.097323273, 3.340469595], [4.673489979, 0.097323273, 3.340469595], [5.954927657, -1.184114406, 3.340469595], [4.6& +&73489979, -1.184114406, 3.340469595], [5.954927657, 0.097323273, -3.340469595], [4.673489979, 0.097323273, -3.340469595]& +&, [5.954927657, -1.184114406, -3.340469595], [4.673489979, -1.184114406, -3.340469595], [5.954927657, -3.883865161, 0.64& +&0718839], [5.954927657, -3.883865161, -0.640718839], [8.654678413, 0.097323273, 0.640718839], [8.654678413, -1.184114406& +&, 0.640718839], [8.654678413, 0.097323273, -0.640718839], [8.654678413, -1.184114406, -0.640718839], [7.703881477, 1.846& +&277093, 0.747467414], [7.703881477, -2.933068226, 0.747467414], [7.703881477, 1.846277093, -0.747467414], [7.703881477, & +&-2.933068226, -0.747467414], [7.703881477, 0.204071848, 2.389672659], [7.703881477, -1.290862981, 2.389672659], [7.70388& +&1477, 0.204071848, -2.389672659], [7.703881477, -1.290862981, -2.389672659], [6.061676233, -2.933068226, 2.389672659], [& +&4.566741404, -2.933068226, 2.389672659], [6.061676233, -2.933068226, -2.389672659], [4.566741404, -2.933068226, -2.38967& +&2659], [6.683761959, 0.826157574, 2.868523446], [6.683761959, -1.912948707, 2.868523446], [3.944655677, -1.912948707, 2.& +&868523446], [6.683761959, 0.826157574, -2.868523446], [6.683761959, -1.912948707, -2.868523446], [3.944655677, -1.912948& +&707, -2.868523446], [6.683761959, -3.411919013, 1.369553141], [6.683761959, -3.411919013, -1.369553141], [8.182732264, 0& +&.826157574, 1.369553141], [8.182732264, -1.912948707, 1.369553141], [8.182732264, 0.826157574, -1.369553141], [8.1827322& +&64, -1.912948707, -1.369553141], [6.96993092, -3.582863069, 0.0], [8.35367632, 1.112326535, 0.0], [8.35367632, -2.199117& +&668, 0.0], [6.96993092, -0.543395567, 3.039467502], [3.658486716, -0.543395567, 3.039467502], [6.96993092, -0.543395567,& +& -3.039467502], [3.658486716, -0.543395567, -3.039467502], [8.35367632, -0.543395567, 1.655722102], [8.35367632, -0.5433& +&95567, -1.655722102], [5.314208818, -2.199117668, 3.039467502], [5.314208818, -2.199117668, -3.039467502], [5.314208818,& +& -3.582863069, 1.655722102], [5.314208818, -3.582863069, -1.655722102], [8.161668006, 1.351588082, 0.0], [3.974385589, 1& +&.351588082, 4.187282417], [3.974385589, 1.351588082, -4.187282417], [6.39191422, 3.769116712, 2.41752863], [6.39191422, & +&3.769116712, -2.41752863], [4.749517034, 2.126719527, 4.041246902], [3.199254144, 2.126719527, 4.041246902], [4.74951703& +&4, 0.576456637, 4.041246902], [3.199254144, 0.576456637, 4.041246902], [4.749517034, 2.126719527, -4.041246902], [3.1992& +&54144, 2.126719527, -4.041246902], [4.749517034, 0.576456637, -4.041246902], [3.199254144, 0.576456637, -4.041246902], [& +&8.015632491, 2.126719527, 0.775131445], [8.015632491, 0.576456637, 0.775131445], [8.015632491, 2.126719527, -0.775131445& +&], [8.015632491, 0.576456637, -0.775131445], [6.865373505, 2.255862253, 2.890987916], [6.865373505, 0.447313911, 2.89098& +&7916], [6.865373505, 2.255862253, -2.890987916], [6.865373505, 0.447313911, -2.890987916], [4.87865976, 4.242575998, 2.8& +&90987916], [3.070111418, 4.242575998, 2.890987916], [4.87865976, -1.539399834, 2.890987916], [3.070111418, -1.539399834,& +& 2.890987916], [4.87865976, 4.242575998, -2.890987916], 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[-3.715725879, 6.090248961, 2.921342024],& +& [-1.888188572, 6.090248961, -2.921342024], [-3.715725879, 6.090248961, -2.921342024], [-1.12769731, 4.843166853, 3.5067& +&30538], [-4.476217141, 4.843166853, 3.506730538], [-1.12769731, 1.494647022, 3.506730538], [-4.476217141, 1.494647022, 3& +&.506730538], [-1.12769731, 4.843166853, -3.506730538], [-4.476217141, 4.843166853, -3.506730538], [-1.12769731, 1.494647& +&022, -3.506730538], [-4.476217141, 1.494647022, -3.506730538], [-1.12769731, 6.675637475, 1.674259915], [-4.476217141, 6& +&.675637475, 1.674259915], [-1.12769731, 6.675637475, -1.674259915], [-4.476217141, 6.675637475, -1.674259915], [-6.30868& +&7763, 4.843166853, 1.674259915], [-6.308687763, 4.843166853, -1.674259915], [-0.777859684, 6.884614237, 0.0], [-4.826054& +&767, 6.884614237, 0.0], [-6.517664525, 5.193004479, 0.0], [-0.777859684, 3.168906937, 3.715707299], [-4.826054767, 3.168& +&906937, 3.715707299], [-0.777859684, 3.168906937, -3.715707299], [-4.826054767, 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[-5.096472513, -3.693105677, 1.57857344]& +&, [-5.096472513, -3.693105677, -1.57857344], [-3.024135962, -4.777916005, 1.57857344], [-4.011662185, -4.777916005, 1.57& +&857344], [-3.024135962, -4.777916005, -1.57857344], [-4.011662185, -4.777916005, -1.57857344], [-4.422600478, -4.1040439& +&71, 1.894893389], [-4.422600478, -4.104043971, -1.894893389], [-2.613197668, -5.094235954, 0.904701405], [-4.422600478, & +&-5.094235954, 0.904701405], [-2.613197668, -5.094235954, -0.904701405], [-4.422600478, -5.094235954, -0.904701405], [-5.& +&412792462, -4.104043971, 0.904701405], [-5.412792462, -4.104043971, -0.904701405], [-2.42415976, -5.207158427, 0.0], [-4& +&.611638386, -5.207158427, 0.0], [-5.525714935, -4.293081879, 0.0], [-4.611638386, -3.199342566, 2.007815862], [-4.611638& +&386, -3.199342566, -2.007815862], [-5.525714935, -3.199342566, 1.093739313], [-5.525714935, -3.199342566, -1.093739313],& +& [-3.517899073, -4.293081879, 2.007815862], [-3.517899073, -4.293081879, -2.007815862], [-3.517899073, -5.207158427, 1.0& +&93739313], [-3.517899073, -5.207158427, -1.093739313], [0.780676115, 7.366430982, 0.0], [2.100725384, 6.400087849, 1.320& +&049269], [2.100725384, 6.400087849, -1.320049269], [1.203923097, 5.503285562, 2.206652262], [1.203923097, 5.503285562, -& +&2.206652262], [1.203923097, 7.286690841, 0.423246982], [0.357429133, 7.286690841, 0.423246982], [1.203923097, 7.28669084& +&1, -0.423246982], [0.357429133, 7.286690841, -0.423246982], [2.359249555, 6.658612019, 0.493763111], [2.359249555, 6.658& +&612019, -0.493763111], [2.359249555, 5.573801691, 1.57857344], [2.359249555, 5.573801691, -1.57857344], [1.274439226, 6.& +&658612019, 1.57857344], [0.286913004, 6.658612019, 1.57857344], [1.274439226, 6.658612019, -1.57857344], [0.286913004, 6& +&.658612019, -1.57857344], [1.68537752, 5.984739984, 1.894893389], [1.68537752, 5.984739984, -1.894893389], [1.68537752, & +&6.974931968, 0.904701405], [-0.12402529, 6.974931968, 0.904701405], [1.68537752, 6.974931968, 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-2.750823121], [2.65& +&3296907, -2.9697095, -3.66489967], [2.653296907, -5.157188126, -3.66489967], [2.653296907, -6.071264675, -2.750823121], & +&[4.93968931, -4.063448813, 1.657083808], [2.653296907, -4.063448813, 3.943476211], [3.973346176, -2.743399544, 2.9771330& +&77], [3.973346176, -5.383498082, 2.977133077], [3.076543889, -3.640201831, 3.86373607], [2.230049925, -3.640201831, 3.86& +&373607], [3.076543889, -4.486695795, 3.86373607], [2.230049925, -4.486695795, 3.86373607], [3.076543889, -6.270101075, 2& +&.080330791], [4.859949169, -3.640201831, 2.080330791], [4.859949169, -4.486695795, 2.080330791], [4.859949169, -3.640201& +&831, 1.233836826], [4.859949169, -4.486695795, 1.233836826], [4.231870347, -5.642022253, 2.15084692], [4.231870347, -5.6& +&42022253, 1.163320697], [4.231870347, -3.569685702, 3.235657248], [4.231870347, -4.557211925, 3.235657248], [3.147060018& +&, -2.484875373, 3.235657248], [3.147060018, -5.642022253, 3.235657248], [2.159533796, -5.642022253, 3.235657248], [3.557& +&998312, -3.158747408, 3.551977197], [1.748595502, -3.158747408, 3.551977197], [3.557998312, -4.968150218, 3.551977197], & +&[1.748595502, -4.968150218, 3.551977197], [3.557998312, -2.168555424, 2.561785213], [3.557998312, -5.958342202, 2.561785& +&213], [4.548190296, -3.158747408, 2.561785213], [4.548190296, -4.968150218, 2.561785213], [4.548190296, -4.968150218, 0.& +&752382403], [3.74703622, -6.071264675, 1.657083808], [4.661112769, -5.157188126, 1.657083808], [3.74703622, -4.063448813& +&, 3.66489967], [1.559557594, -4.063448813, 3.66489967], [4.661112769, -4.063448813, 2.750823121], [2.653296907, -2.96970& +&95, 3.66489967], [2.653296907, -5.157188126, 3.66489967], [2.653296907, -6.071264675, 2.750823121], [-2.242468005, -5.38& +&3040316, 0.0], [0.043924397, -7.669432719, 0.0], [-1.276124872, -6.703089586, 1.320049269], [-1.276124872, -6.703089586,& +& -1.320049269], [-0.379322585, -5.806287299, 2.206652262], [-0.379322585, -5.806287299, -2.206652262], [0.46717138, -7.5& +&89692578, 0.423246982], [-0.379322585, -7.589692578, 0.423246982], [0.46717138, -7.589692578, -0.423246982], [-0.3793225& +&85, -7.589692578, -0.423246982], [-2.162727864, -5.806287299, 0.423246982], [-2.162727864, -5.806287299, -0.423246982], & +&[-1.534649042, -6.961613756, 0.493763111], [-1.534649042, -6.961613756, -0.493763111], [-1.534649042, -5.876803428, 1.57& +&857344], [-1.534649042, -5.876803428, -1.57857344], [0.537687509, -6.961613756, 1.57857344], [-0.449838714, -6.961613756& +&, 1.57857344], [0.537687509, -6.961613756, -1.57857344], [-0.449838714, -6.961613756, -1.57857344], [-0.860777008, -6.28& +&7741721, 1.894893389], [-0.860777008, -6.287741721, -1.894893389], [0.948625802, -7.277933705, 0.904701405], [-0.8607770& +&08, -7.277933705, 0.904701405], [0.948625802, -7.277933705, -0.904701405], [-0.860777008, -7.277933705, -0.904701405], [& +&-1.850968991, -6.287741721, 0.904701405], [-1.850968991, -6.287741721, -0.904701405], [1.137663711, -7.390856178, 0.0], & +&[-1.049814916, -7.390856178, 0.0], [-1.963891464, -6.47677963, 0.0], [-1.049814916, -5.383040316, 2.007815862], [-1.0498& +&14916, -5.383040316, -2.007815862], [-1.963891464, -5.383040316, 1.093739313], [-1.963891464, -5.383040316, -1.093739313& +&], [0.043924397, -6.47677963, 2.007815862], [0.043924397, -6.47677963, -2.007815862], [0.043924397, -7.390856178, 1.0937& +&39313], [0.043924397, -7.390856178, -1.093739313], [-8.325644871, 0.699812329, 0.0], [-7.359301738, 2.019861598, 1.32004& +&9269], [-7.359301738, -0.62023694, 1.320049269], [-7.359301738, 2.019861598, -1.320049269], [-7.359301738, -0.62023694, & +&-1.320049269], [-8.24590473, 1.123059311, 0.423246982], [-8.24590473, 0.276565347, 0.423246982], [-8.24590473, 1.1230593& +&11, -0.423246982], [-8.24590473, 0.276565347, -0.423246982], [-7.617825908, 2.278385769, 0.493763111], [-7.617825908, -0& +&.878761111, 0.493763111], [-7.617825908, 2.278385769, -0.493763111], [-7.617825908, -0.878761111, -0.493763111], [-7.617& +&825908, 1.193575441, 1.57857344], [-7.617825908, 0.206049218, 1.57857344], [-7.617825908, 1.193575441, -1.57857344], [-7& +&.617825908, 0.206049218, -1.57857344], [-6.53301558, -0.878761111, 1.57857344], [-6.53301558, -0.878761111, -1.57857344]& +&, [-6.943953874, 1.604513734, 1.894893389], [-6.943953874, -0.204889076, 1.894893389], [-6.943953874, 1.604513734, -1.89& +&4893389], [-6.943953874, -0.204889076, -1.894893389], [-6.943953874, 2.594705718, 0.904701405], [-6.943953874, -1.195081& +&06, 0.904701405], [-6.943953874, 2.594705718, -0.904701405], [-6.943953874, -1.19508106, -0.904701405], [-7.934145857, 1& +&.604513734, 0.904701405], [-7.934145857, -0.204889076, 0.904701405], [-7.934145857, 1.604513734, -0.904701405], [-7.9341& +&45857, -0.204889076, -0.904701405], [-7.132991782, 2.707628191, 0.0], [-7.132991782, -1.308003533, 0.0], [-8.04706833, 1& +&.793551642, 0.0], [-8.04706833, -0.393926984, 0.0], [-7.132991782, 0.699812329, 2.007815862], [-7.132991782, 0.699812329& +&, -2.007815862], [-8.04706833, 0.699812329, 1.093739313], [-8.04706833, 0.699812329, -1.093739313], [-6.185572031, 4.901& +&351273, 0.0], [-3.899179628, 7.187743676, 0.0], [-5.219228897, 6.221400542, 1.320049269], [-5.219228897, 6.221400542, -1& +&.320049269], [-4.32242661, 5.324598255, 2.206652262], [-4.32242661, 5.324598255, -2.206652262], [-3.475932646, 7.1080035& +&35, 0.423246982], [-4.32242661, 7.108003535, 0.423246982], [-3.475932646, 7.108003535, -0.423246982], [-4.32242661, 7.10& +&8003535, -0.423246982], [-6.10583189, 5.324598255, 0.423246982], [-6.10583189, 4.478104291, 0.423246982], [-6.10583189, & +&5.324598255, -0.423246982], [-6.10583189, 4.478104291, -0.423246982], [-5.477753068, 6.479924713, 0.493763111], [-5.4777& +&53068, 6.479924713, -0.493763111], [-5.477753068, 5.395114384, 1.57857344], [-5.477753068, 5.395114384, -1.57857344], [-& +&3.405416517, 6.479924713, 1.57857344], [-4.392942739, 6.479924713, 1.57857344], [-3.405416517, 6.479924713, -1.57857344]& +&, [-4.392942739, 6.479924713, -1.57857344], [-4.803881033, 5.806052678, 1.894893389], [-4.803881033, 5.806052678, -1.894& +&893389], [-2.994478223, 6.796244662, 0.904701405], [-4.803881033, 6.796244662, 0.904701405], [-2.994478223, 6.796244662,& +& -0.904701405], [-4.803881033, 6.796244662, -0.904701405], [-5.794073017, 5.806052678, 0.904701405], [-5.794073017, 5.80& +&6052678, -0.904701405], [-2.805440315, 6.909167135, 0.0], [-4.992918941, 6.909167135, 0.0], [-5.90699549, 5.995090586, 0& +&.0], [-4.992918941, 4.901351273, 2.007815862], [-4.992918941, 4.901351273, -2.007815862], [-5.90699549, 4.901351273, 1.0& +&93739313], [-5.90699549, 4.901351273, -1.093739313], [-3.899179628, 5.995090586, 2.007815862], [-3.899179628, 5.99509058& +&6, -2.007815862], [-3.899179628, 6.909167135, 1.093739313], [-3.899179628, 6.909167135, -1.093739313] /), shape(sxyz_oni& +&trotoluene_xtb),order=(/2,1/)) +real(wp), parameter, dimension(791) :: sarea_onitrotoluene_xtb = (/ 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0.610796623, 0.610796623, 0.610796623,& +& 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.070423299, 0.070423299, 0.180161591, 0.180161591, 0.151059761, 0.& +&151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182& +&903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514& +&367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189& +&, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.180161591, 0.180161591, 0& +&.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.18& +&2903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.17651& +&4367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.17834518& +&9, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.070423299, 0.180161591, 0.180161591, 0.151059761, 0.151059761, & +&0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.1& +&82903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.1765& +&14367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.1783451& +&89, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.070423299, 0.180161591, 0.180161591, 0.151059761, 0.151059761,& +& 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.& +&182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176& +&514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345& +&189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.070423299, 0.180161591, 0.180161591, 0.151059761, 0.151059761& +&, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0& +&.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.17& +&6514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.17834& +&5189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.180161591, 0.180161591, 0.18016159& +&1, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, & +&0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.1& +&76514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.1783& +&45189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.0704232& +&99, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761,& +& 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.& +&182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176& +&514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345& +&189, 0.178345189, 0.178345189 /) +real(wp), parameter, dimension(791) :: su_onitrotoluene_xtb = (/ -0.008769476, -0.009199853, -0.00914662, -0.00914662, -& +&0.009000174, -0.007830097, -0.009000174, -0.007830097, -0.007667411, -0.008678407, -0.0094078, -0.003345784, -0.00766741& +&1, -0.008678407, -0.0094078, -0.003345784, -0.008878399, 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0.037718911, -0.002& +&768824, 0.037718911, -0.00692662, 0.047248618, -0.005412668, 0.032718252, -0.005412668, 0.032718252, 0.013556721, 0.0265& +&67845, 0.013556721, 0.026567845, 0.019573164, 0.019573164, -0.076198365, 0.037669228, 0.028521902, 0.028521902, 0.017177& +&653, 0.054790003, 0.017177653, 0.054790003, 0.019626488, 0.030833241, 0.027995154, 0.034609483, 0.019626488, 0.030833241& +&, 0.027995154, 0.034609483, 0.030337133, 0.045318952, 0.030337133, 0.045318952, -0.037539746, -0.037539746, 0.009299378,& +& 0.069064483, 0.009299378, 0.069064483, -0.027202323, 0.006130075, 0.054870833, -0.027202323, 0.006130075, 0.054870833, & +&0.029439257, 0.040849281, 0.029439257, 0.040849281, -0.001728307, 0.038134136, 0.025339856, 0.042670035, -0.001728307, 0& +&.038134136, 0.025339856, 0.042670035, 0.023118193, 0.052328264, 0.023118193, 0.052328264, -0.004330936, 0.071348466, -0.& +&004330936, 0.071348466, 0.019344865, 0.060828017, -0.008602724, 0.081689298, 0.013690555, 0.041851993, 0.013690555, 0.04& +&1851993, -0.039236636, -0.039236636, 0.021948573, 0.033567134, 0.021948573, 0.033567134, 0.036109545, 0.036109545, 0.079& +&500628, 0.04174153, 0.04174153, 0.057627823, 0.063813873, 0.057627823, 0.063813873, 0.038199731, 0.044157903, 0.04139713& +&4, 0.046561805, 0.038199731, 0.044157903, 0.041397134, 0.046561805, 0.074621155, 0.077729587, 0.074621155, 0.077729587, & +&0.065531144, 0.072382651, 0.065531144, 0.072382651, 0.057772287, 0.060234448, 0.057772287, 0.060234448, 0.05249289, 0.06& +&1530785, 0.05249289, 0.061530785, 0.035742205, 0.049571005, 0.044502111, 0.054180732, 0.035742205, 0.049571005, 0.044502& +&111, 0.054180732, 0.067468584, 0.075221161, 0.067468584, 0.075221161, 0.065205307, 0.07014777, 0.065205307, 0.07014777, & +&0.082732425, 0.069123754, 0.075451611, 0.036547843, 0.051283295, 0.036547843, 0.051283295, 0.068315063, 0.068315063, 0.0& +&42504228, 0.049838249, 0.042504228, 0.049838249, 0.074022019, 0.045339227, 0.032564811, 0.032564811, 0.051385432, 0.0513& +&85432, 0.028017165, 0.035938146, 0.030812445, 0.038492691, 0.028017165, 0.035938146, 0.030812445, 0.038492691, 0.0393230& +&79, 0.050910335, 0.039323079, 0.050910335, 0.064770489, 0.064770489, 0.061756486, 0.061756486, 0.0508081, 0.057807447, 0& +&.0508081, 0.057807447, 0.031033488, 0.041574657, 0.031033488, 0.041574657, 0.02437355, 0.042130005, 0.031915602, 0.04901& +&6268, 0.02437355, 0.042130005, 0.031915602, 0.049016268, 0.033425175, 0.053437416, 0.033425175, 0.053437416, 0.05812818,& +& 0.05812818, 0.039329059, 0.061597028, 0.062766874, 0.023731188, 0.044534749, 0.023731188, 0.044534749, 0.062881674, 0.0& +&62881674, 0.032822, 0.039721798, 0.032822, 0.039721798, 0.040412992, 0.040412992, 0.085706134, 0.083294095, 0.07942068, & +&0.07942068, 0.078302675, 0.078302675, 0.085819241, 0.081235289, 0.085819241, 0.081235289, 0.083183604, 0.083183604, 0.07& +&9606838, 0.079606838, 0.080730973, 0.080730973, 0.082327034, 0.079605826, 0.082327034, 0.079605826, 0.079013701, 0.07901& +&3701, 0.08827862, 0.079716074, 0.08827862, 0.079716074, 0.080802304, 0.080802304, 0.093142307, 0.079719618, 0.08073498, & +&0.080109757, 0.080109757, 0.084097252, 0.084097252, 0.079169615, 0.079169615, 0.082028462, 0.082028462, 0.015224169, -0.& +&019272432, -0.019272432, 0.006451988, 0.006451988, 0.007115672, 0.022429987, 0.007115672, 0.022429987, -0.028175857, -0.& +&028175857, -0.03542693, -0.03542693, 0.004888485, 0.023675589, 0.004888485, 0.023675589, -0.006507966, -0.006507966, -0.& +&004506828, 0.030360809, -0.004506828, 0.030360809, -0.051605366, -0.051605366, -0.009333968, 0.033448188, -0.057194709, & +&-0.013563078, -0.013563078, 0.015021647, 0.015021647, 0.015075347, 0.015075347, -0.030656446, 0.024905457, -0.018365705,& +& 0.016481923, 0.016650205, 0.027682559, 0.022340084, 0.031689036, 0.03194739, -0.05195814, -0.020462285, -0.035905362, -& +&0.013297485, 0.011939421, 0.013717073, -0.007069705, 0.006027147, 0.002575205, 0.027739848, 0.037902295, 0.003165431, 0.& +&031375917, 0.019411183, 0.03889926, -0.022123357, 0.024817849, -0.004517585, -0.032796062, 0.003120758, 0.022821931, -7.& +&1869e-05, 0.00989616, 0.037092068, -0.011702551, 0.017821099, 0.03044857, 0.035158806, -0.030656446, 0.024905457, -0.018& +&365705, 0.016481923, 0.016650205, 0.027682559, 0.022340084, 0.031689036, 0.03194739, -0.035905362, -0.013297485, -0.0519& +&5814, -0.020462285, 0.013717073, 0.011939421, -0.007069705, 0.006027147, 0.002575205, 0.027739848, 0.037902295, 0.003165& +&431, 0.031375917, 0.019411183, 0.03889926, -0.022123357, 0.024817849, -0.032796062, 0.003120758, -0.004517585, 0.0228219& +&31, -7.1869e-05, 0.00989616, 0.037092068, -0.011702551, 0.017821099, 0.03044857, 0.035158806, 0.090688329, 0.057217209, & +&0.066904972, 0.066904972, 0.061987531, 0.061987531, 0.055169664, 0.059514488, 0.055169664, 0.059514488, 0.082965472, 0.0& +&82965472, 0.068326284, 0.068326284, 0.072288767, 0.072288767, 0.055741659, 0.06081033, 0.055741659, 0.06081033, 0.064623& +&845, 0.064623845, 0.053089376, 0.062745726, 0.053089376, 0.062745726, 0.074278007, 0.074278007, 0.051768001, 0.063729081& +&, 0.074726043, 0.068429267, 0.068429267, 0.082892918, 0.082892918, 0.058818046, 0.058818046, 0.057577684, 0.057577684, 0& +&.076514543, 0.077810195, 0.080141188, 0.077810195, 0.080141188, 0.076398637, 0.077003247, 0.076398637, 0.077003247, 0.07& +&8217234, 0.080761101, 0.078217234, 0.080761101, 0.076767085, 0.077597362, 0.076767085, 0.077597362, 0.083084233, 0.08308& +&4233, 0.07738105, 0.079219227, 0.07738105, 0.079219227, 0.080490057, 0.084131277, 0.080490057, 0.084131277, 0.076767361,& +& 0.078152162, 0.076767361, 0.078152162, 0.0807809, 0.084351303, 0.076883558, 0.07849774, 0.077240173, 0.077240173, 0.076& +&691215, 0.076691215, 0.071541165, 0.056504645, 0.061657913, 0.061657913, 0.061276921, 0.061276921, 0.055945836, 0.057453& +&298, 0.055945836, 0.057453298, 0.068419442, 0.07467905, 0.068419442, 0.07467905, 0.061694863, 0.061694863, 0.065416667, & +&0.065416667, 0.056598219, 0.058749489, 0.056598219, 0.058749489, 0.061546284, 0.061546284, 0.055836648, 0.05913715, 0.05& +&5836648, 0.05913715, 0.064922969, 0.064922969, 0.055773572, 0.059370522, 0.064591433, 0.065520251, 0.065520251, 0.070018& +&433, 0.070018433, 0.058422204, 0.058422204, 0.056898878, 0.056898878 /) diff --git a/DB/xtb/pentadecane.fh b/DB/xtb/pentadecane.fh new file mode 100644 index 0000000..8aee792 --- /dev/null +++ b/DB/xtb/pentadecane.fh @@ -0,0 +1,1509 @@ +!>COSMO file for pentadecane from xtb +real(wp), parameter :: area_pentadecane_xtb = 682.3638434598568, volume_pentadecane_xtb = 0, energy_pentadecane_xtb = -4& +&8.4805146127 +integer, parameter, dimension(47) :: aid_pentadecane_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17,& +& 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 & +&/) +real(wp), parameter, dimension(47,3) :: axyz_pentadecane_xtb = reshape(btoa*(/ [-0.00017631715481, 0.87389822672483, 0.0& +&1119532652029], [-2.41199175672949, -0.7150551857976, -0.00535283528992], [2.41226281886949, -0.71412126356293, -0.00408& +&46386459], [-4.82283064285447, 0.87541536927214, 0.01191965580013], [4.82251199628715, 0.87729493820862, 0.0086735087565& +&], [-7.23624754283478, -0.71113859828456, -0.00713135318187], [7.23639845383586, -0.70862340599258, -0.00273389656072], & +&[-9.64574331583269, 0.8814317712827, 0.01254204321727], [9.6456280011071, 0.8845423822258, 0.00559820545559], [-12.06003& +&141554802, -0.70311757693656, -0.01103563525256], [12.06022709605938, -0.6996804544835, -0.00224012978008], [-14.4706419& +&2409784, 0.88866957323771, 0.00929590278716], [14.47045112820551, 0.89280454168065, 0.00108486047897], [-16.870271910526& +&43, -0.71779858736245, -0.01596780653403], [16.87045163108091, -0.71332649784954, -0.00422544793451], [-0.00012246119186& +&, 2.13706952947276, -1.63991073087979], [-0.00079122892767, 2.10400486941318, 1.68708220828265], [-2.41216089011334, -1.& +&97935415781838, 1.64487121234193], [-2.41252803183786, -1.94378439946251, -1.68225082869569], [2.4123352170777, -1.94588& +&217388676, -1.6787294416151], [2.41381726820327, -1.97548899448638, 1.64834890818397], [-4.82117857698152, 2.14088715859& +&724, -1.63738306471452], [-4.82226104487779, 2.10321420567595, 1.68949724333027], [4.82073075832065, 2.11130814652431, 1& +&.68163962156283], [4.8213523826458, 2.13659499858243, -1.64532788608177], [-7.2377682006817, -1.93702310259391, -1.68605& +&073736406], [-7.23755731277705, -1.97825804996412, 1.64082835575172], [7.23729882234977, -1.94486235790405, -1.674048295& +&9426], [7.23910410405135, -1.96558502813071, 1.65303795007431], [-9.64238724008367, 2.15024330497438, -1.63417565754459]& +&, [-9.64493388942054, 2.10568883696982, 1.69263264713993], [9.64323275653108, 2.12274181072082, 1.67546759069072], [9.64& +&324070049643, 2.13957069858539, -1.65166653835805], [-12.06549287849244, -1.97325307175699, 1.63493861609003], [-12.0630& +&4637228995, -1.927079579146, -1.69164562920429], [12.06612018480346, -1.95255122439755, 1.65690658144425], [12.063208182& +&68331, -1.94107800384674, -1.6700084055512], [-14.46350022118156, 2.15729356956371, -1.63491389887621], [-14.46666449594& +&079, 2.10976549240066, 1.68915951811939], [14.46386246608754, 2.14223074537754, -1.6577576114464], [14.46535553503059, 2& +&.1333537811386, 1.66660683271912], [-16.94328826520085, -1.96221731492482, 1.63891234026899], [-18.572737217387, 0.45921& +&317986539, -0.0007799047535], [-16.94002400552304, -1.9142578444715, -1.70600574833453], [16.94282505282986, -1.93824077& +&092775, 1.66517382284283], [16.9412562886051, -1.92955085760618, -1.68004466637547], [18.57270631332577, 0.4640913710996& +&3, -0.0019421629414] /), shape(axyz_pentadecane_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(47) :: aelement_pentadecane_xtb = (/ 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c',& +& 'c', 'c', 'c', 'c', 'c', 'c', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h',& +& 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(2052) :: sid_pentadecane_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& +& 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2,& +& 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,& +& 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3,& +& 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4,& +& 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5,& +& 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6,& +& 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6,& +& 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7,& +& 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8,& +& 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9,& +& 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9,& +& 9, 9, 9, 9, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10,& +& 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 11, 11, 11, 11, 11,& +& 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11,& +& 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12,& +& 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12,& +& 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13,& +& 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13,& +& 13, 13, 13, 13, 13, 13, 13, 13, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14,& +& 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14,& +& 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14,& +& 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15,& +& 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15,& +& 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 16, 16, 16, 16, 16, 16, 16, 16,& +& 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 17,& +& 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17,& +& 17, 17, 17, 17, 17, 17, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18,& +& 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19,& +& 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20,& +& 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 21, 21, 21,& +& 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21,& +& 21, 21, 21, 21, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22,& +& 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23,& +& 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24,& +& 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 25, 25, 25, 25, 25,& +& 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25,& +& 25, 25, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26,& +& 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27,& +& 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28,& +& 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 29, 29, 29, 29, 29, 29,& +& 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29,& +& 29, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30,& +& 30, 30, 30, 30, 30, 30, 30, 30, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31,& +& 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32,& +& 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 33, 33, 33, 33, 33, 33, 33,& +& 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33,& +& 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34,& +& 34, 34, 34, 34, 34, 34, 34, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35,& +& 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36,& +& 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 37, 37, 37, 37, 37, 37, 37, 37, 37,& +& 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 38, 38,& +& 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38,& +& 38, 38, 38, 38, 38, 38, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39,& +& 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40,& +& 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 41, 41, 41, 41, 41, 41, 41,& +& 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41,& +& 41, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42,& +& 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43,& +& 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 44, 44, 44, 44, 44, 44, 44, 44,& +& 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44,& +& 44, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45,& +& 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46,& +& 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 47, 47, 47, 47, 47, 47, 47, 47, 47,& +& 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47,& +& 47, 47 /) +real(wp), parameter, dimension(2052,3) :: sxyz_pentadecane_xtb = reshape(btoa*(/ [-0.000176317, 5.105145276, 0.011195327& +&], [-0.000176317, 0.873898227, 4.242442376], [-0.000176317, 0.873898227, -4.220051723], [2.442735306, 3.31680985, 2.4541& +&0695], [-2.44308794, 3.31680985, 2.45410695], [2.442735306, 3.31680985, -2.431716296], [-2.44308794, 3.31680985, -2.4317& +&16296], [0.783093669, 1.657168213, 4.094873552], [-0.783446303, 1.657168213, 4.094873552], [0.783093669, 0.090628241, 4.& +&094873552], [-0.783446303, 0.090628241, 4.094873552], [0.783093669, 1.657168213, -4.072482899], [-0.783446303, 1.6571682& +&13, -4.072482899], [0.783093669, 0.090628241, -4.072482899], [-0.783446303, 0.090628241, -4.072482899], [0.783093669, 4.& +&957576453, 0.794465312], [-0.783446303, 4.957576453, 0.794465312], [0.783093669, 4.957576453, -0.772074659], [-0.7834463& +&03, 4.957576453, -0.772074659], [2.921165707, 3.795240251, 0.92496398], [-2.921518341, 3.795240251, 0.92496398], [2.9211& +&65707, 3.795240251, -0.902573327], [-2.921518341, 3.795240251, -0.902573327], [0.913592337, 3.795240251, 2.93253735], [-& +&0.913944971, 3.795240251, 2.93253735], [0.913592337, 3.795240251, -2.910146697], [-0.913944971, 3.795240251, -2.91014669& +&7], [1.674083598, 2.548158142, 3.517925864], [-1.674436233, 2.548158142, 3.517925864], [1.674083598, -0.800361689, 3.517& +&925864], [-1.674436233, -0.800361689, 3.517925864], [1.674083598, 2.548158142, -3.495535211], [-1.674436233, 2.548158142& +&, -3.495535211], [1.674083598, -0.800361689, -3.495535211], [-1.674436233, -0.800361689, -3.495535211], [1.674083598, 4.& +&380628765, 1.685455242], [-1.674436233, 4.380628765, 1.685455242], [1.674083598, 4.380628765, -1.663064589], [-1.6744362& +&33, 4.380628765, -1.663064589], [2.023921225, 4.589605526, 0.011195327], [-2.024273859, 4.589605526, 0.011195327], [2.02& +&3921225, 0.873898227, 3.726902626], [-2.024273859, 0.873898227, 3.726902626], [2.023921225, 0.873898227, -3.704511973], & +&[-2.024273859, 0.873898227, -3.704511973], [-0.000176317, 2.897995768, 3.726902626], [-0.000176317, -1.150199315, 3.7269& +&02626], [-0.000176317, 2.897995768, -3.704511973], [-0.000176317, -1.150199315, -3.704511973], [-0.000176317, 4.58960552& +&6, 2.035292868], [-0.000176317, -2.841809073, 2.035292868], [-0.000176317, 4.589605526, -2.012902215], [-2.411991757, -4& +&.946302235, -0.005352835], [-2.411991757, -0.715055186, 4.225894214], [-2.411991757, -0.715055186, -4.236599885], [0.030& +&919866, -3.157966809, 2.437558788], [-4.85490338, -3.157966809, 2.437558788], [0.030919866, -3.157966809, -2.448264458],& +& [-4.85490338, -3.157966809, -2.448264458], [-1.628721771, 0.0682148, 4.078325391], [-3.195261743, 0.0682148, 4.07832539& +&1], [-1.628721771, -1.498325172, 4.078325391], [-3.195261743, -1.498325172, 4.078325391], [-1.628721771, 0.0682148, -4.0& +&89031061], [-3.195261743, 0.0682148, -4.089031061], [-1.628721771, -1.498325172, -4.089031061], [-3.195261743, -1.498325& +&172, -4.089031061], [-1.628721771, -4.798733412, 0.777917151], [-3.195261743, -4.798733412, 0.777917151], [-1.628721771,& +& -4.798733412, -0.788622821], [-3.195261743, -4.798733412, -0.788622821], [0.509350267, -3.63639721, 0.908415819], [-5.3& +&33333781, -3.63639721, 0.908415819], [0.509350267, -3.63639721, -0.919121489], [-5.333333781, -3.63639721, -0.919121489]& +&, [-1.498223103, -3.63639721, 2.915989189], [-3.325760411, -3.63639721, 2.915989189], [-1.498223103, -3.63639721, -2.926& +&694859], [-3.325760411, -3.63639721, -2.926694859], [-0.737731841, 0.95920473, 3.501377703], [-4.086251672, 0.95920473, & +&3.501377703], [-0.737731841, -2.389315101, 3.501377703], [-4.086251672, -2.389315101, 3.501377703], [-0.737731841, 0.959& +&20473, -3.512083373], [-4.086251672, 0.95920473, -3.512083373], [-0.737731841, -2.389315101, -3.512083373], [-4.08625167& +&2, -2.389315101, -3.512083373], [-0.737731841, -4.221785724, 1.66890708], [-4.086251672, -4.221785724, 1.66890708], [-0.& +&737731841, -4.221785724, -1.679612751], [-4.086251672, -4.221785724, -1.679612751], [-0.387894215, -4.430762485, -0.0053& +&52835], [-4.436089298, -4.430762485, -0.005352835], [-0.387894215, -0.715055186, 3.710354464], [-4.436089298, -0.7150551& +&86, 3.710354464], [-0.387894215, -0.715055186, -3.721060135], [-4.436089298, -0.715055186, -3.721060135], [-2.411991757,& +& 1.309042356, 3.710354464], [-2.411991757, -2.739152727, 3.710354464], [-2.411991757, 1.309042356, -3.721060135], [-2.41& +&1991757, -2.739152727, -3.721060135], [-2.411991757, -4.430762485, 2.018744706], [-2.411991757, -4.430762485, -2.0294503& +&77], [2.412262819, -4.945368313, -0.004084639], [2.412262819, -0.714121264, 4.227162411], [2.412262819, -0.714121264, -4& +&.235331688], [4.855174442, -3.157032887, 2.438826984], [-0.030648804, -3.157032887, 2.438826984], [4.855174442, -3.15703& +&2887, -2.446996262], [-0.030648804, -3.157032887, -2.446996262], [3.195532805, 0.069148722, 4.079593587], [1.628992833, & +&0.069148722, 4.079593587], [3.195532805, -1.497391249, 4.079593587], [1.628992833, -1.497391249, 4.079593587], [3.195532& +&805, 0.069148722, -4.087762864], [1.628992833, 0.069148722, -4.087762864], [3.195532805, -1.497391249, -4.087762864], [1& +&.628992833, -1.497391249, -4.087762864], [3.195532805, -4.797799489, 0.779185347], [1.628992833, -4.797799489, 0.7791853& +&47], [3.195532805, -4.797799489, -0.787354625], [1.628992833, -4.797799489, -0.787354625], [5.333604843, -3.635463287, 0& +&.909684015], [-0.509079205, -3.635463287, 0.909684015], [5.333604843, -3.635463287, -0.917853293], [-0.509079205, -3.635& +&463287, -0.917853293], [3.326031473, -3.635463287, 2.917257385], [1.498494165, -3.635463287, 2.917257385], [3.326031473,& +& -3.635463287, 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+real(wp), parameter, dimension(2052) :: su_pentadecane_xtb = (/ -6.338e-06, -0.000606213, -0.000599308, -0.000473725, -0& +&.000473825, -0.000479037, -0.000479186, -0.000680972, -0.000681355, -0.000566811, -0.000567276, -0.000672057, -0.0006714& +&8, -0.000569157, -0.000568787, -0.000126241, -0.000126345, -0.000132754, -0.00013195, -5.3706e-05, -5.4174e-05, -5.2659e& +&-05, -5.4111e-05, -0.000583546, -0.000583778, -0.000601058, -0.000600877, -0.000637006, -0.000637145, -6.5765e-05, -6.66& +&45e-05, -0.00063957, -0.000639178, -4.471e-05, -4.3627e-05, -0.000397406, -0.000398149, -0.000406453, -0.000405464, -0.0& +&00443913, -0.000443525, -0.000521448, -0.000522969, -0.00051301, -0.000511476, -0.000744448, -0.000607252, -0.000759582,& +& -0.000604306, -0.000261139, -8.73e-07, -0.000282228, -3.894e-06, -0.00059918, -0.00060645, -0.000477358, -0.000479128, & +&-0.000471457, -0.000473689, -0.000569216, -0.00057014, -0.000670662, -0.000671246, -0.000566591, -0.000568021, -0.000680& +&47, 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0.00169543, 0.001692& +&483, 2.0651e-05, 1.9036e-05, 0.000759783, 0.000754968 /) +real(wp), parameter, dimension(2052) :: spot_pentadecane_xtb = (/ -0.000416838, -0.003547195, -0.003744941, -0.001229608& +&, -0.001232181, -0.001247472, -0.001242484, -0.001777622, -0.001774492, -0.005311875, -0.005315663, -0.002018114, -0.002& +&018588, -0.00539688, -0.005392807, -0.000379734, -0.000379206, -0.000311496, -0.000309924, -0.003657839, -0.003679018, -& +&0.003594523, -0.003568845, 0.002440761, 0.002444446, 0.002474537, 0.002475048, -0.000828498, -0.000819294, -0.005259742,& +& -0.005290456, -0.000994016, -0.000997146, -0.005008941, -0.004982283, -0.00041635, -0.000417573, -0.000329952, -0.00032& +&4642, -0.002167466, -0.00216511, -0.006236529, -0.006233112, -0.00638796, -0.006387967, 0.002481983, -0.005291279, 0.002& +&303446, -0.005209413, 0.001706692, -0.003361175, 0.001852454, -0.000341933, -0.003761698, -0.003535455, -0.001135473, -0& +&.001234278, -0.001105558, -0.001210079, 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0.002870171, 0.004697437, 0.002932494, 0.003856753, -0.0014& +&48074, 0.00337034, 0.000592489, 0.002204049, 0.003558795, 0.000418422, 0.002768993, -0.000943189, 0.004432377, 0.0044431& +&77, 0.005636564, 0.001006035, 0.004409444, 0.00440605, -4.726e-06, -1.0428e-05, 0.002578165, -0.001264668, 0.002576683, & +&-0.001266398, 0.005822835, 0.005061396, 0.005821861, 0.005059971, 0.005331108, 0.005329923, 0.004352938, 0.003407226, 0.& +&004349392, 0.00340238, 0.001975071, 0.001968991, 0.002646968, 0.002641735, 0.003796029, 0.003793245, 0.005514292, 0.0037& +&54722, 0.005512297, 0.003750242, 0.004470182, 0.005925181, 0.003752151, 0.002359923, 0.002355883, 0.005009696, 0.0050068& +&8, -0.001161922, -0.001172213, 0.000559978, 0.000554945 /) diff --git a/DB/xtb/pentane.fh b/DB/xtb/pentane.fh new file mode 100644 index 0000000..dfbc80a --- /dev/null +++ b/DB/xtb/pentane.fh @@ -0,0 +1,582 @@ +!>COSMO file for pentane from xtb +real(wp), parameter :: area_pentane_xtb = 265.0145044080808, volume_pentane_xtb = 0, energy_pentane_xtb = -16.8337609818 +integer, parameter, dimension(17) :: aid_pentane_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 /) +real(wp), parameter, dimension(17,3) :: axyz_pentane_xtb = reshape(btoa*(/ [0.54823440365067, 0.00681121759887, 0.0], [-& +&1.04011403070032, 0.01056955269868, 2.41323696377537], [-1.04011403070032, 0.01056955269868, -2.41323696377537], [0.5685& +&2584088376, -0.00975583085994, 4.81106044732268], [0.56852584088376, -0.00975583085994, -4.81106044732268], [1.790492842& +&96535, -1.66056519229021, 0.0], [1.80134981997676, 1.66610161596044, 0.0], [-2.29664489251119, -1.64294105683423, 2.4004& +&9616865777], [-2.27396338059387, 1.68113447106201, 2.41282955295155], [-2.29664489251119, -1.64294105683423, -2.40049616& +&865777], [-2.27396338059387, 1.68113447106201, -2.41282955295155], [1.80650217909129, 1.65007315977833, 4.88403393369099& +&], [1.77227488075287, -1.69475129929763, 4.87820117150565], [-0.60652464393336, -0.00050281718176, 6.51486309991717], [1& +&.80650217909129, 1.65007315977833, -4.88403393369099], [-0.60652464393336, -0.00050281718176, -6.51486309991717], [1.772& +&27488075287, -1.69475129929763, -4.87820117150565] /), shape(axyz_pentane_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(17) :: aelement_pentane_xtb = (/ 'c', 'c', 'c', 'c', 'c', 'h', 'h', 'h', 'h', 'h'& +&, 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(795) :: sid_pentane_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& +&, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& +&, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& +&, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3& +&, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4& +&, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4& +&, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5& +&, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5& +&, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6& +&, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7& +&, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8& +&, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9& +&, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10,& +& 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 11, 11, 11, 11, 11, 11, 11, 11, 11,& +& 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11,& +& 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12,& +& 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13,& +& 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14,& +& 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14,& +& 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15,& +& 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16,& +& 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 17, 17, 17, 17, 17, 17, 17, 17, 17,& +& 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17 & +&/) +real(wp), parameter, dimension(795,3) :: sxyz_pentane_xtb = reshape(btoa*(/ [4.779481453, 0.006811218, 0.0], [0.54823440& +&4, 4.238058267, 0.0], [0.548234404, -4.224435832, 0.0], [2.991146027, 2.449722841, 2.442911623], [2.991146027, -2.436100& +&405, 2.442911623], [2.991146027, 2.449722841, -2.442911623], [2.991146027, -2.436100405, -2.442911623], [1.33150439, 4.0& +&90489443, 0.783269986], [-0.235035582, 4.090489443, 0.783269986], [1.33150439, -4.076867008, 0.783269986], [-0.235035582& +&, -4.076867008, 0.783269986], [1.33150439, 4.090489443, -0.783269986], [-0.235035582, 4.090489443, -0.783269986], [1.331& +&50439, -4.076867008, -0.783269986], [-0.235035582, -4.076867008, -0.783269986], [4.631912629, 0.790081203, 0.783269986],& +& [4.631912629, -0.776458768, 0.783269986], [4.631912629, 0.790081203, -0.783269986], [4.631912629, -0.776458768, -0.7832& +&69986], [3.469576427, 2.928153241, 0.913768654], [3.469576427, -2.914530806, 0.913768654], [3.469576427, 2.928153241, -0& +&.913768654], [3.469576427, -2.914530806, -0.913768654], [3.469576427, 0.920579872, 2.921342024], [3.469576427, -0.906957& +&436, 2.921342024], [3.469576427, 0.920579872, -2.921342024], [3.469576427, -0.906957436, -2.921342024], [2.222494319, 3.& +&513541755, 1.674259915], [-1.126025512, 3.513541755, 1.674259915], [2.222494319, -3.49991932, 1.674259915], [-1.12602551& +&2, -3.49991932, 1.674259915], [2.222494319, 3.513541755, -1.674259915], [-1.126025512, 3.513541755, -1.674259915], [2.22& +&2494319, -3.49991932, -1.674259915], [-1.126025512, -3.49991932, -1.674259915], [4.054964941, 1.681071133, 1.674259915],& +& [4.054964941, -1.667448698, 1.674259915], [4.054964941, 1.681071133, -1.674259915], [4.054964941, -1.667448698, -1.6742& +&59915], [2.572331945, 3.722518517, 0.0], [-1.475863138, 3.722518517, 0.0], [2.572331945, -3.708896082, 0.0], [-1.4758631& +&38, -3.708896082, 0.0], [4.263941703, 2.030908759, 0.0], [4.263941703, -2.017286324, 0.0], [4.263941703, 0.006811218, 2.& +&024097542], [4.263941703, 0.006811218, -2.024097542], [0.548234404, 3.722518517, 2.024097542], [0.548234404, -3.70889608& +&2, 2.024097542], [0.548234404, 3.722518517, -2.024097542], [0.548234404, -3.708896082, -2.024097542], [-5.27136108, 0.01& +&0569553, 2.413236964], [-1.040114031, 4.241816602, 2.413236964], [-1.040114031, -4.220677497, 2.413236964], [-3.48302565& +&4, 2.453481176, 4.856148587], [-3.483025654, -2.43234207, 4.856148587], [-3.483025654, 2.453481176, -0.029674659], [-3.4& +&83025654, -2.43234207, -0.029674659], [-0.256844045, 4.094247778, 3.19650695], [-1.823384017, 4.094247778, 3.19650695], & +&[-0.256844045, -4.073108673, 3.19650695], [-1.823384017, -4.073108673, 3.19650695], [-0.256844045, 4.094247778, 1.629966& +&978], [-1.823384017, 4.094247778, 1.629966978], [-0.256844045, -4.073108673, 1.629966978], [-1.823384017, -4.073108673, & +&1.629966978], [-5.123792256, 0.793839539, 3.19650695], [-5.123792256, -0.772700433, 3.19650695], [-5.123792256, 0.793839& +&539, 1.629966978], [-5.123792256, -0.772700433, 1.629966978], [-3.961456055, 2.931911577, 3.327005618], [-3.961456055, -& +&2.910772471, 3.327005618], [-3.961456055, 2.931911577, 1.49946831], [-3.961456055, -2.910772471, 1.49946831], [-3.961456& +&055, 0.924338207, 5.334578988], [-3.961456055, -0.903199101, 5.334578988], [-3.961456055, 0.924338207, -0.50810506], [-3& +&.961456055, -0.903199101, -0.50810506], [-1.953882685, 2.931911577, 5.334578988], [-1.953882685, -2.910772471, 5.3345789& +&88], [-2.714373946, 1.684829468, 5.919967502], [-2.714373946, -1.663690363, 5.919967502], [0.634145885, 3.517300091, 4.0& +&87496879], [-2.714373946, 3.517300091, 4.087496879], [0.634145885, -3.496160985, 4.087496879], [-2.714373946, -3.4961609& +&85, 4.087496879], [0.634145885, 3.517300091, 0.738977048], [-2.714373946, 3.517300091, 0.738977048], [0.634145885, -3.49& +&6160985, 0.738977048], [-2.714373946, -3.496160985, 0.738977048], [-4.546844569, 1.684829468, 4.087496879], [-4.54684456& +&9, -1.663690363, 4.087496879], [-4.546844569, 1.684829468, 0.738977048], [-4.546844569, -1.663690363, 0.738977048], [0.9& +&83983511, 3.726276852, 2.413236964], [-3.064211572, 3.726276852, 2.413236964], [0.983983511, -3.705137747, 2.413236964],& +& [-3.064211572, -3.705137747, 2.413236964], [-4.75582133, 2.034667094, 2.413236964], [-4.75582133, -2.013527989, 2.41323& +&6964], [-3.064211572, 0.010569553, 6.128944263], [-4.75582133, 0.010569553, 4.437334505], [-4.75582133, 0.010569553, 0.3& +&89139422], [-1.040114031, 3.726276852, 4.437334505], [-1.040114031, -3.705137747, 4.437334505], [-1.040114031, 3.7262768& +&52, 0.389139422], [-1.040114031, -3.705137747, 0.389139422], [-5.27136108, 0.010569553, -2.413236964], [-1.040114031, 4.& +&241816602, -2.413236964], [-1.040114031, -4.220677497, -2.413236964], [-3.483025654, 2.453481176, 0.029674659], [-3.4830& +&25654, -2.43234207, 0.029674659], [-3.483025654, 2.453481176, -4.856148587], [-3.483025654, -2.43234207, -4.856148587], & +&[-0.256844045, 4.094247778, -1.629966978], [-1.823384017, 4.094247778, -1.629966978], [-0.256844045, -4.073108673, -1.62& +&9966978], [-1.823384017, -4.073108673, -1.629966978], [-0.256844045, 4.094247778, -3.19650695], [-1.823384017, 4.0942477& +&78, -3.19650695], [-0.256844045, -4.073108673, -3.19650695], [-1.823384017, -4.073108673, -3.19650695], [-5.123792256, 0& +&.793839539, -1.629966978], [-5.123792256, -0.772700433, -1.629966978], [-5.123792256, 0.793839539, -3.19650695], [-5.123& +&792256, -0.772700433, -3.19650695], [-3.961456055, 2.931911577, -1.49946831], [-3.961456055, -2.910772471, -1.49946831],& +& [-3.961456055, 2.931911577, -3.327005618], [-3.961456055, -2.910772471, -3.327005618], [-3.961456055, 0.924338207, 0.50& +&810506], [-3.961456055, -0.903199101, 0.50810506], [-3.961456055, 0.924338207, -5.334578988], [-3.961456055, -0.90319910& +&1, -5.334578988], [-1.953882685, 2.931911577, -5.334578988], [-1.953882685, -2.910772471, -5.334578988], [-2.714373946, & +&1.684829468, -5.919967502], [-2.714373946, -1.663690363, -5.919967502], [0.634145885, 3.517300091, -0.738977048], [-2.71& +&4373946, 3.517300091, -0.738977048], [0.634145885, -3.496160985, -0.738977048], [-2.714373946, -3.496160985, -0.73897704& +&8], [0.634145885, 3.517300091, -4.087496879], [-2.714373946, 3.517300091, -4.087496879], [0.634145885, -3.496160985, -4.& +&087496879], [-2.714373946, -3.496160985, -4.087496879], [-4.546844569, 1.684829468, -0.738977048], [-4.546844569, -1.663& +&690363, -0.738977048], [-4.546844569, 1.684829468, -4.087496879], [-4.546844569, -1.663690363, -4.087496879], [0.9839835& +&11, 3.726276852, -2.413236964], [-3.064211572, 3.726276852, -2.413236964], [0.983983511, -3.705137747, -2.413236964], [-& +&3.064211572, -3.705137747, -2.413236964], [-4.75582133, 2.034667094, -2.413236964], [-4.75582133, -2.013527989, -2.41323& +&6964], [-3.064211572, 0.010569553, -6.128944263], [-4.75582133, 0.010569553, -0.389139422], [-4.75582133, 0.010569553, -& +&4.437334505], [-1.040114031, 3.726276852, -0.389139422], [-1.040114031, -3.705137747, -0.389139422], [-1.040114031, 3.72& +&6276852, -4.437334505], [-1.040114031, -3.705137747, -4.437334505], [4.79977289, -0.009755831, 4.811060447], [-3.6627212& +&09, -0.009755831, 4.811060447], [0.568525841, 4.221491219, 4.811060447], [0.568525841, -4.24100288, 4.811060447], [0.568& +&525841, -0.009755831, 9.042307497], [3.011437464, 2.433155792, 7.25397207], [-1.874385782, 2.433155792, 7.25397207], [3.& +&011437464, -2.452667454, 7.25397207], [-1.874385782, -2.452667454, 7.25397207], [3.011437464, 2.433155792, 2.368148824],& +& [3.011437464, -2.452667454, 2.368148824], [1.351795827, 0.773514155, 8.894738673], 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3.784461858], [-2.892917047, -0.000502817, 6.5148631], [-0.606524644, -0.000502817, 8.801255503], [-1.926573913, 1.319& +&546452, 7.834912369], [-1.926573913, -1.320552086, 7.834912369], [-0.183277662, 0.422744165, 8.721515362], [-1.029771626& +&, 0.422744165, 8.721515362], [-0.183277662, -0.423749799, 8.721515362], [-1.029771626, -0.423749799, 8.721515362], [-1.0& +&29771626, 2.206149444, 6.938110082], [-1.029771626, -2.207155079, 6.938110082], [-2.813176906, 0.422744165, 6.938110082]& +&, [-2.813176906, -0.423749799, 6.938110082], [-2.813176906, 0.422744165, 6.091616118], [-2.813176906, -0.423749799, 6.09& +&1616118], [-2.185098084, 1.578070623, 7.008626211], [-2.185098084, -1.579076257, 7.008626211], [-2.185098084, 0.49326029& +&4, 8.09343654], [-2.185098084, -0.494265929, 8.09343654], [-0.112761533, 1.578070623, 8.09343654], [-1.100287755, 1.5780& +&70623, 8.09343654], [-0.112761533, -1.579076257, 8.09343654], [-1.100287755, -1.579076257, 8.09343654], [0.298176761, 0.& +&904198588, 8.409756489], [-1.511226049, 0.904198588, 8.409756489], [0.298176761, -0.905204222, 8.409756489], [-1.5112260& +&49, -0.905204222, 8.409756489], [-1.511226049, 1.894390572, 7.419564505], [-1.511226049, -1.895396206, 7.419564505], [-2& +&.501418033, 0.904198588, 7.419564505], [-2.501418033, -0.905204222, 7.419564505], [-1.700263957, 2.007313044, 6.5148631]& +&, [-1.700263957, -2.008318679, 6.5148631], [-2.614340506, 1.093236496, 6.5148631], [-2.614340506, -1.09424213, 6.5148631& +&], [0.487214669, -0.000502817, 8.522678962], [-1.700263957, -0.000502817, 8.522678962], [-2.614340506, -0.000502817, 7.6& +&08602413], [-0.606524644, 1.093236496, 8.522678962], [-0.606524644, -1.09424213, 8.522678962], [-0.606524644, 2.00731304& +&4, 7.608602413], [-0.606524644, -2.008318679, 7.608602413], [4.092894582, 1.65007316, -4.884033934], [1.806502179, 3.936& +&465563, -4.884033934], [3.126551448, 2.970122429, -3.563984664], [3.126551448, 2.970122429, -6.204083203], [2.229749161,& +& 2.073320142, -7.090686195], [2.229749161, 3.856725421, -4.460786951], [1.383255197, 3.856725421, -4.460786951], [2.2297& +&49161, 3.856725421, -5.307280916], [1.383255197, 3.856725421, -5.307280916], [4.013154441, 2.073320142, -4.460786951], [& +&4.013154441, 1.226826177, -4.460786951], [4.013154441, 2.073320142, -5.307280916], [4.013154441, 1.226826177, -5.3072809& +&16], [3.385075619, 3.2286466, -4.390270822], [3.385075619, 3.2286466, -5.377797045], [3.385075619, 2.143836271, -3.30546& +&0494], [3.385075619, 1.156310048, -3.305460494], [3.385075619, 2.143836271, -6.462607373], [3.385075619, 1.156310048, -6& +&.462607373], [2.30026529, 3.2286466, -3.305460494], [1.312739068, 3.2286466, -3.305460494], [2.30026529, 3.2286466, -6.4& +&62607373], [1.312739068, 3.2286466, -6.462607373], [2.711203584, 2.554774565, -2.989140545], [2.711203584, 2.554774565, & +&-6.778927322], [2.711203584, 3.544966549, -3.979332529], [0.901800774, 3.544966549, -3.979332529], [2.711203584, 3.54496& +&6549, -5.788735339], [0.901800774, 3.544966549, -5.788735339], [3.701395568, 2.554774565, -3.979332529], [3.701395568, 2& +&.554774565, -5.788735339], [2.900241492, 3.657889021, -4.884033934], [0.712762866, 3.657889021, -4.884033934], [3.814318& +&041, 2.743812473, -4.884033934], [2.900241492, 1.65007316, -6.891849795], [3.814318041, 1.65007316, -3.79029462], [3.814& +&318041, 1.65007316, -5.977773247], [1.806502179, 2.743812473, -6.891849795], [1.806502179, 3.657889021, -3.79029462], [1& +&.806502179, 3.657889021, -5.977773247], [-2.892917047, -0.000502817, -6.5148631], [-0.606524644, -0.000502817, -8.801255& +&503], [-1.926573913, 1.319546452, -7.834912369], [-1.926573913, -1.320552086, -7.834912369], [-0.183277662, 0.422744165,& +& -8.721515362], [-1.029771626, 0.422744165, -8.721515362], [-0.183277662, -0.423749799, -8.721515362], [-1.029771626, -0& +&.423749799, -8.721515362], [-1.029771626, 2.206149444, -6.938110082], [-1.029771626, -2.207155079, -6.938110082], [-2.81& +&3176906, 0.422744165, -6.091616118], [-2.813176906, -0.423749799, -6.091616118], [-2.813176906, 0.422744165, -6.93811008& +&2], [-2.813176906, -0.423749799, -6.938110082], [-2.185098084, 1.578070623, -7.008626211], [-2.185098084, -1.579076257, & +&-7.008626211], [-2.185098084, 0.493260294, -8.09343654], [-2.185098084, -0.494265929, -8.09343654], [-0.112761533, 1.578& +&070623, -8.09343654], [-1.100287755, 1.578070623, -8.09343654], [-0.112761533, -1.579076257, -8.09343654], [-1.100287755& +&, -1.579076257, -8.09343654], [0.298176761, 0.904198588, -8.409756489], [-1.511226049, 0.904198588, -8.409756489], [0.29& +&8176761, -0.905204222, -8.409756489], [-1.511226049, -0.905204222, -8.409756489], [-1.511226049, 1.894390572, -7.4195645& +&05], [-1.511226049, -1.895396206, -7.419564505], [-2.501418033, 0.904198588, -7.419564505], [-2.501418033, -0.905204222,& +& -7.419564505], [-1.700263957, 2.007313044, -6.5148631], [-1.700263957, -2.008318679, -6.5148631], [-2.614340506, 1.0932& +&36496, -6.5148631], [-2.614340506, -1.09424213, -6.5148631], [0.487214669, -0.000502817, -8.522678962], [-1.700263957, -& +&0.000502817, -8.522678962], [-2.614340506, -0.000502817, -7.608602413], [-0.606524644, 1.093236496, -8.522678962], [-0.6& +&06524644, -1.09424213, -8.522678962], [-0.606524644, 2.007313044, -7.608602413], [-0.606524644, -2.008318679, -7.6086024& +&13], [4.058667284, -1.694751299, -4.878201172], [1.772274881, -3.981143702, -4.878201172], [3.09232415, -3.014800569, -3& +&.558151902], [3.09232415, -3.014800569, -6.198250441], [2.195521863, -2.117998282, -7.084853433], [2.195521863, -3.90140& +&3561, -4.454954189], [1.349027898, -3.901403561, -4.454954189], [2.195521863, -3.901403561, -5.301448154], [1.349027898,& +& -3.901403561, -5.301448154], [3.978927142, -1.271504317, -4.454954189], [3.978927142, -2.117998282, -4.454954189], [3.9& +&78927142, -1.271504317, -5.301448154], [3.978927142, -2.117998282, -5.301448154], [3.350848321, -3.273324739, -4.3844380& +&6], [3.350848321, -3.273324739, -5.371964283], [3.350848321, -2.188514411, -3.299627732], [3.350848321, -1.200988188, -6& +&.456774611], [3.350848321, -2.188514411, -6.456774611], [2.266037992, -3.273324739, -3.299627732], [1.278511769, -3.2733& +&24739, -3.299627732], [2.266037992, -3.273324739, -6.456774611], [1.278511769, -3.273324739, -6.456774611], [2.676976286& +&, -2.599452704, -2.983307783], [2.676976286, -2.599452704, -6.77309456], [2.676976286, -3.589644688, -3.973499766], [0.8& +&67573476, -3.589644688, -3.973499766], [2.676976286, -3.589644688, -5.782902577], [0.867573476, -3.589644688, -5.7829025& +&77], [3.66716827, -2.599452704, -3.973499766], [3.66716827, -2.599452704, -5.782902577], [2.866014194, -3.702567161, -4.& +&878201172], [0.678535568, -3.702567161, -4.878201172], [3.780090742, -2.788490613, -4.878201172], [2.866014194, -1.69475& +&1299, -6.886017033], [3.780090742, -1.694751299, -3.784461858], [3.780090742, -1.694751299, -5.971940485], [1.772274881,& +& -2.788490613, -6.886017033], [1.772274881, -3.702567161, -3.784461858], [1.772274881, -3.702567161, -5.971940485] /), s& +&hape(sxyz_pentane_xtb),order=(/2,1/)) +real(wp), parameter, dimension(795) :: sarea_pentane_xtb = (/ 0.241185721, 0.241185721, 0.241185721, 0.617017436, 0.6170& +&17436, 0.617017436, 0.617017436, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.5173494& +&88, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.626409493, 0.626409493, 0.626409493, 0.626409493,& +& 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.& +&604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.610796623, 0.610796623, 0.610& +&796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796& +&623, 0.241185721, 0.241185721, 0.241185721, 0.617017436, 0.617017436, 0.617017436, 0.617017436, 0.517349488, 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0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.1829039& +&57, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367,& +& 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.& +&178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.070423299, 0.180161591, 0.180161591, 0.151059761, 0.151& +&059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903& +&957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367& +&, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0& +&.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189 /) +real(wp), parameter, dimension(795) :: su_pentane_xtb = (/ -7.8735e-05, -0.000651756, -0.000654732, -0.000581449, -0.000& +&580898, -0.000581449, -0.000580898, -0.000755479, -0.000650544, -0.000761043, -0.000650416, -0.000755479, -0.000650544, & +&-0.000761043, -0.000650416, -0.000232648, -0.00023129, -0.000232648, -0.00023129, -0.000680434, -0.000675036, -0.0006804& +&34, -0.000675036, -5.5577e-05, -4.9716e-05, -5.5577e-05, -4.9716e-05, -0.000761594, -6.3722e-05, -0.000765772, -7.0004e-& +&05, -0.000761594, -6.3722e-05, -0.000765772, -7.0004e-05, -0.000544443, -0.000543381, -0.000544443, -0.000543381, -0.000& +&8158, -0.000679458, -0.000809824, -0.000677685, -0.000341402, -0.000334221, -0.000648567, -0.000648567, -0.000676312, -0& +&.000684686, -0.000676312, -0.000684686, 2.3075e-05, -0.000646487, -0.00064001, -0.000380523, -0.000379093, -0.000496127,& +& -0.000492576, -0.000514504, -0.000671166, -0.000506274, -0.000663545, -0.000600852, -0.000701876, -0.000599309, -0.0006& +&9917, -4.4146e-05, -4.6662e-05, -0.000123753, -0.000128228, 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+&0.00209845, 0.002713962, -0.002540398, 0.001091922, 0.000803559, -0.000763616, -0.001125021, 0.001800445, -1.9736e-05, 0& +&.001410246, 0.001217957, -0.001366482, 0.000925033, -0.001557152, 0.000807876, 0.002198522, 0.001078743, 0.002113221, 0.& +&000924059, 0.002466637, 0.002404671, 0.000547755, -0.00151627, 0.000161878, -0.00250326, -0.0041312, -0.000409961, -0.00& +&5125428, -0.00085844, -0.000812942, -0.001296708, -0.004155815, 0.00147406, -0.004681957, 0.001299902, 0.002149407, 0.00& +&2014135, -0.004370486, 0.002077503, 0.002658896, -0.002559953, 0.001032748, 0.000690103, -0.004099988, -0.000706502, -0.& +&001130423, 0.00187728, -4.4511e-05, 0.001300886, 0.001417497, -0.001596279, 0.000813341, -0.001428234, 0.000910163, 0.00& +&1016781, 0.002192814, 0.001156443, 0.002259449, 0.002456405, 0.002495258, -0.00233312, 0.000292431, -0.001443942, 0.0005& +&75675, -0.005136152, -0.000796621, -0.004268215, -0.000452818, -0.001163759, -0.000833218, -0.004751263, 0.001340963, -0& +&.004287734, 0.001469157, 0.002097759, 0.002187921, -0.004480311, 0.00209845, 0.002713962, -0.002540398, 0.000803559, 0.0& +&01091922, -0.001125021, -0.000763616, 0.001800445, -1.9736e-05, 0.001217957, 0.001410246, -0.001557152, 0.000807876, -0.& +&001366482, 0.000925033, 0.002113221, 0.000924059, 0.002198522, 0.001078743, 0.002404671, 0.002466637, 0.000161878, -0.00& +&250326, 0.000547755, -0.00151627, -0.005125428, -0.00085844, -0.0041312, -0.000409961, -0.001296708, -0.000812942, -0.00& +&4681957, 0.001299902, -0.004155815, 0.00147406, 0.002014135, 0.002149407, -0.004370486, 0.002077503, 0.002658896, -0.002& +&559953, 0.000690103, 0.001032748, -0.004099988, -0.001130423, -0.000706502, 0.002438315, 0.00219789, 0.004373299, 0.0014& +&87206, 0.001694997, 0.003458727, 0.001611438, 0.002443126, 0.00023373, 0.003552631, 0.001865583, 0.002645136, 0.00067827& +&2, 0.004516362, 0.003584526, 0.003530153, 0.001264069, -0.000550286, -0.004702326, 0.003670178, 0.00171466, -0.00077696,& +& -0.005267987, 0.003408795, -0.002140285, 0.004277708, 0.000345616, 0.002297894, -0.003645206, 0.004275077, 0.00242745, & +&0.003929221, -0.001695119, 0.00399233, 0.001785064, 0.002971084, 9.5613e-05, 0.002256826, 0.003019794, -0.00026757, 0.00& +&2361502, 0.00235255, 0.004388314, 0.001556895, 0.001684616, 0.003566589, 0.001783998, 0.002578578, 0.000450291, 0.001757& +&48, 0.003504929, 0.000561889, 0.002601862, 0.004544979, 0.003630487, 0.001144113, 0.003491168, -0.000545357, 0.00372542,& +& 0.001829606, -0.000611548, -0.00493508, 0.003410918, -0.00203174, 0.004338678, 0.000538967, 0.00240583, -0.003312148, 0& +&.004257773, 0.002432474, 0.004004222, -0.001414331, 0.003991068, 0.001717505, 0.002894927, 2.233e-05, 0.002308042, 0.003& +&129351, -6.2691e-05, 0.000288645, 0.005118987, 0.003830313, 0.003822589, 0.004547021, 0.005297954, 0.004543116, 0.005295& +&708, -0.000631876, -0.000639689, 0.001912361, 0.001907887, -0.002040547, -0.00204724, 0.001331526, 0.001315404, 0.004762& +&268, 0.004759469, 0.002869216, 0.003799704, 0.002857799, 0.00379277, 0.003237757, 0.004970678, 0.003224273, 0.004966339,& +& 0.002047937, 0.002037242, 0.003179257, 0.003171884, -0.001841602, -0.001868327, -0.000146756, -0.000162645, 0.003238221& +&, 0.005383386, 0.003863644, 0.004482837, 0.004476246, 0.001786553, 0.00178155, 0.002438315, 0.00219789, 0.001487206, 0.0& +&04373299, 0.001694997, 0.002443126, 0.00023373, 0.003458727, 0.001611438, 0.002645136, 0.000678272, 0.003552631, 0.00186& +&5583, 0.003584526, 0.004516362, -0.000550286, -0.004702326, 0.003530153, 0.001264069, -0.00077696, -0.005267987, 0.00367& +&0178, 0.00171466, -0.002140285, 0.003408795, 0.002297894, -0.003645206, 0.004277708, 0.000345616, 0.00242745, 0.00427507& +&7, 0.003929221, -0.001695119, 0.00399233, 0.001785064, 9.5613e-05, 0.002971084, 0.002256826, -0.00026757, 0.003019794, 0& +&.000288645, 0.005118987, 0.003830313, 0.003822589, 0.004547021, 0.005297954, 0.004543116, 0.005295708, -0.000631876, -0.& +&000639689, -0.002040547, -0.00204724, 0.001912361, 0.001907887, 0.001331526, 0.001315404, 0.004762268, 0.004759469, 0.00& +&2869216, 0.003799704, 0.002857799, 0.00379277, 0.003237757, 0.004970678, 0.003224273, 0.004966339, 0.002047937, 0.002037& +&242, 0.003179257, 0.003171884, -0.001841602, -0.001868327, -0.000146756, -0.000162645, 0.003238221, 0.005383386, 0.00386& +&3644, 0.004482837, 0.004476246, 0.001786553, 0.00178155, 0.002361502, 0.00235255, 0.001556895, 0.004388314, 0.001684616,& +& 0.002578578, 0.000450291, 0.003566589, 0.001783998, 0.000561889, 0.002601862, 0.00175748, 0.003504929, 0.003630487, 0.0& +&04544979, -0.000545357, 0.001144113, 0.003491168, -0.000611548, -0.00493508, 0.00372542, 0.001829606, -0.00203174, 0.003& +&410918, 0.00240583, -0.003312148, 0.004338678, 0.000538967, 0.002432474, 0.004257773, 0.004004222, -0.001414331, 0.00399& +&1068, 0.001717505, 2.233e-05, 0.002894927, 0.002308042, -6.2691e-05, 0.003129351 /) diff --git a/DB/xtb/pentanol.fh b/DB/xtb/pentanol.fh new file mode 100644 index 0000000..735c2b1 --- /dev/null +++ b/DB/xtb/pentanol.fh @@ -0,0 +1,638 @@ +!>COSMO file for pentanol from xtb +real(wp), parameter :: area_pentanol_xtb = 288.3708578788539, volume_pentanol_xtb = 0, energy_pentanol_xtb = -20.8957034343 +integer, parameter, dimension(18) :: aid_pentanol_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 /) +real(wp), parameter, dimension(18,3) :: axyz_pentanol_xtb = reshape(btoa*(/ [6.6766845520795, 0.43572061145594, 0.081561& +&18536202], [-0.45180906840327, -0.64352655463462, 0.08710888625965], [2.03437513905286, 0.82861818052636, 0.091383591893& +&27], [-2.77881005457118, 1.06825866482389, 0.09627869085274], [4.31915879268194, -0.91656211623175, 0.08245969641585], [& +&-5.25115192619231, -0.42259974548633, 0.06014613138207], [-0.51726143649582, -1.8956780759017, 1.74481960265543], [-0.52& +&01552096375, -1.87805143824951, -1.58339592408761], [2.12759253759526, 2.06044705145261, 1.75992483569259], [2.114089987& +&6034, 2.06039329397635, -1.5811208733335], [-2.72183869859487, 2.28840645652837, 1.77507692081591], [-2.70083746966319, & +&2.33140037156445, -1.54971818974117], [4.22891950126859, -2.20294132382416, -1.55097095029106], [4.34234369138708, -2.07& +&803623663823, 1.79757597867166], [-5.36984455847184, -1.61360482640291, -1.63090281216084], [-5.39103688564088, -1.66206& +&752364571, 1.71431286077922], [-6.89451932377587, 0.83526045113582, 0.06779297267638], [6.75410042977818, 1.404562759551& +&08, -1.46233260384266] /), shape(axyz_pentanol_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(18) :: aelement_pentanol_xtb = (/ 'o', 'c', 'c', 'c', 'c', 'c', 'h', 'h', 'h', 'h& +&', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(875) :: sid_pentanol_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & +&1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & +&1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & +&2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, & +&3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, & +&4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, & +&4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, & +&5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, & +&5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, & +&6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, & +&6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, & +&7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, & +&8, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, & +&10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, & +&10, 10, 10, 10, 10, 10, 10, 10, 10, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, & +&11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, & +&12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, & +&13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, & +&13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, & +&14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 15, 15, 15, 15, 15, 15, 15, & +&15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, & +&15, 15, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, & +&16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, & +&17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 18, 18, 18, 18, 18, 18, & +&18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, & +&18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18 /) +real(wp), parameter, dimension(875,3) :: sxyz_pentanol_xtb = reshape(btoa*(/ 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3.692469367], [3.437642286, -1.173334832, 3.692469367], [5.247045096, -2.982737642, 3.692469367], [3.437642286,& +& -2.982737642, 3.692469367], [5.247045096, -3.972929625, 2.702277384], [3.437642286, -3.972929625, 2.702277384], [6.2372& +&3708, -2.982737642, 2.702277384], [2.447450303, -2.982737642, 2.702277384], [5.436083005, -4.085852098, 1.797575979], [3& +&.248604378, -4.085852098, 1.797575979], [6.350159553, -3.17177555, 1.797575979], [5.436083005, -2.078036237, 3.80539184]& +&, [3.248604378, -2.078036237, 3.80539184], [6.350159553, -2.078036237, 2.891315292], [2.33452783, -2.078036237, 2.891315& +&292], [4.342343691, -0.984296923, 3.80539184], [4.342343691, -3.17177555, 3.80539184], [4.342343691, -4.085852098, 2.891& +&315292], [-5.369844558, -3.899997229, -1.630902812], [-5.369844558, -1.613604826, -3.917295215], [-4.049795289, -2.93365& +&4096, -2.950952081], [-6.689893828, -2.933654096, -2.950952081], [-4.946597576, -1.190357844, -3.837555074], [-5.7930915& +&41, -1.190357844, -3.837555074], [-4.946597576, -2.036851809, -3.837555074], [-5.793091541, -2.036851809, -3.837555074],& +& [-4.946597576, -3.820257088, -1.20765583], [-5.793091541, -3.820257088, -1.20765583], [-4.946597576, -3.820257088, -2.0& +&54149794], [-5.793091541, -3.820257088, -2.054149794], [-7.57649682, -2.036851809, -2.054149794], [-6.948417998, -3.1921& +&78266, -1.137139701], [-3.791271119, -3.192178266, -2.124665924], [-6.948417998, -3.192178266, -2.124665924], [-3.791271& +&119, -1.119841715, -3.209476252], [-6.948417998, -1.119841715, -3.209476252], [-3.791271119, -2.107367938, -3.209476252]& +&, [-6.948417998, -2.107367938, -3.209476252], [-4.876081447, -3.192178266, -3.209476252], [-5.86360767, -3.192178266, -3& +&.209476252], [-4.465143153, -0.708903421, -3.525796201], [-6.274545964, -0.708903421, -3.525796201], [-4.465143153, -2.5& +&18306231, -3.525796201], [-6.274545964, -2.518306231, -3.525796201], [-4.465143153, -3.508498215, -2.535604217], [-6.274& +&545964, -3.508498215, -2.535604217], [-3.47495117, -2.518306231, -2.535604217], [-7.264737947, -2.518306231, -2.53560421& +&7], [-4.276105245, -3.621420688, -1.630902812], [-6.463583872, -3.621420688, -1.630902812], [-7.37766042, -2.70734414, -& +&1.630902812], [-4.276105245, -1.613604826, -3.638718674], [-6.463583872, -1.613604826, -3.638718674], [-7.37766042, -1.6& +&13604826, -2.724642125], [-5.369844558, -0.519865513, -3.638718674], [-5.369844558, -2.70734414, -3.638718674], [-5.3698& +&44558, -3.621420688, -2.724642125], [-5.391036886, -3.948459926, 1.714312861], [-5.391036886, -1.662067524, 4.000705264]& +&, [-4.070987616, -2.982116793, 3.03436213], [-6.711086155, -2.982116793, 3.03436213], [-4.967789903, -1.238820541, 3.920& +&965122], [-5.814283868, -1.238820541, 3.920965122], [-4.967789903, -2.085314506, 3.920965122], [-5.814283868, -2.0853145& +&06, 3.920965122], [-4.967789903, -3.868719785, 2.137559843], [-5.814283868, -3.868719785, 2.137559843], [-4.967789903, -& +&3.868719785, 1.291065878], [-5.814283868, -3.868719785, 1.291065878], [-7.597689147, -2.085314506, 2.137559843], [-3.812& +&463446, -3.240640963, 2.208075972], [-6.969610325, -3.240640963, 2.208075972], [-6.969610325, -3.240640963, 1.220549749]& +&, [-3.812463446, -1.168304412, 3.292886301], [-6.969610325, -1.168304412, 3.292886301], [-3.812463446, -2.155830635, 3.2& +&92886301], [-6.969610325, -2.155830635, 3.292886301], [-4.897273774, -3.240640963, 3.292886301], [-5.884799997, -3.24064& +&0963, 3.292886301], [-4.486335481, -0.757366119, 3.60920625], [-6.295738291, -0.757366119, 3.60920625], [-4.486335481, -& +&2.566768929, 3.60920625], [-6.295738291, -2.566768929, 3.60920625], [-4.486335481, -3.556960912, 2.619014266], [-6.29573& +&8291, -3.556960912, 2.619014266], [-6.295738291, -3.556960912, 0.809611456], [-3.496143497, -2.566768929, 2.619014266], & +&[-7.285930274, -2.566768929, 2.619014266], [-4.297297572, -3.669883385, 1.714312861], [-6.484776199, -3.669883385, 1.714& +&312861], [-7.398852747, -2.755806837, 1.714312861], [-4.297297572, -1.662067524, 3.722128722], [-6.484776199, -1.6620675& +&24, 3.722128722], [-7.398852747, -1.662067524, 2.808052174], [-5.391036886, -0.56832821, 3.722128722], [-5.391036886, -2& +&.755806837, 3.722128722], [-5.391036886, -3.669883385, 2.808052174], [-9.180911727, 0.835260451, 0.067792973], [-6.89451& +&9324, 3.121652854, 0.067792973], [-8.214568593, 2.15530972, 1.387842242], [-8.214568593, 2.15530972, -1.252256297], [-7.& +&317766306, 1.258507433, 2.274445234], [-7.317766306, 1.258507433, -2.138859289], [-6.471272341, 3.041912713, 0.491039955& +&], [-7.317766306, 3.041912713, 0.491039955], [-6.471272341, 3.041912713, -0.35545401], [-7.317766306, 3.041912713, -0.35& +&545401], [-9.101171585, 1.258507433, 0.491039955], [-9.101171585, 0.412013469, 0.491039955], [-9.101171585, 1.258507433,& +& -0.35545401], [-9.101171585, 0.412013469, -0.35545401], [-8.473092764, 2.413833891, 0.561556084], [-8.473092764, 2.4138& +&33891, -0.425970139], [-8.473092764, 1.329023563, 1.646366412], [-8.473092764, 0.34149734, 1.646366412], [-8.473092764, & +&1.329023563, -1.510780467], [-8.473092764, 0.34149734, -1.510780467], [-7.388282435, 2.413833891, 1.646366412], [-6.4007& +&56212, 2.413833891, -1.510780467], [-7.388282435, 2.413833891, -1.510780467], [-7.799220729, 1.739961856, 1.962686361], & +&[-7.799220729, 1.739961856, -1.827100416], [-7.799220729, 2.73015384, 0.972494378], [-7.799220729, 2.73015384, -0.836908& +&432], [-8.789412713, 1.739961856, 0.972494378], [-8.789412713, -0.069440954, 0.972494378], [-8.789412713, 1.739961856, -& +&0.836908432], [-8.789412713, -0.069440954, -0.836908432], [-7.988258637, 2.843076313, 0.067792973], [-8.902335185, 1.928& +&999764, 0.067792973], [-8.902335185, -0.258478862, 0.067792973], [-7.988258637, 0.835260451, 2.075608834], [-7.988258637& +&, 0.835260451, -1.940022889], [-8.902335185, 0.835260451, 1.161532286], [-8.902335185, 0.835260451, -1.025946341], [-6.8& +&94519324, 1.928999764, 2.075608834], [-6.894519324, 1.928999764, -1.940022889], [-6.894519324, 2.843076313, 1.161532286]& +&, [-6.894519324, 2.843076313, -1.025946341], [9.040492833, 1.40456276, -1.462332604], [6.75410043, 3.690955162, -1.46233& +&2604], [6.75410043, 1.40456276, -3.748725007], [8.074149699, 2.724612029, -2.782381873], [5.434051161, 2.724612029, -2.7& +&82381873], [8.074149699, 0.08451349, -2.782381873], [7.177347412, 1.827809742, -3.668984865], [6.330853447, 1.827809742,& +& -3.668984865], [7.177347412, 0.981315777, -3.668984865], [6.330853447, 0.981315777, -3.668984865], [7.177347412, 3.6112& +&15021, -1.039085622], [6.330853447, 3.611215021, -1.039085622], [7.177347412, 3.611215021, -1.885579586], [6.330853447, & +&3.611215021, -1.885579586], [8.960752691, 1.827809742, -1.039085622], [8.960752691, 1.827809742, -1.885579586], [8.96075& +&2691, 0.981315777, -1.885579586], [8.33267387, 2.983136199, -0.968569492], [5.17552699, 2.983136199, -0.968569492], [8.3& +&3267387, 2.983136199, -1.956095715], [5.17552699, 2.983136199, -1.956095715], [8.33267387, 1.898325871, -3.040906044], [& +&5.17552699, 1.898325871, -3.040906044], [8.33267387, 0.910799648, -3.040906044], [5.17552699, 0.910799648, -3.040906044]& +&, [7.247863541, 2.983136199, -3.040906044], [6.260337318, 2.983136199, -3.040906044], [7.247863541, -0.17401068, -3.0409& +&06044], [6.260337318, -0.17401068, -3.040906044], [7.658801835, 2.309264165, -3.357225993], [5.849399025, 2.309264165, -& +&3.357225993], [7.658801835, 0.499861354, -3.357225993], [5.849399025, 0.499861354, -3.357225993], [7.658801835, 3.299456& +&148, -0.557631199], [5.849399025, 3.299456148, -0.557631199], [7.658801835, 3.299456148, -2.367034009], [5.849399025, 3.& +&299456148, -2.367034009], [8.648993819, 2.309264165, -0.557631199], [8.648993819, 2.309264165, -2.367034009], [4.8592070& +&41, 2.309264165, -2.367034009], [8.648993819, 0.499861354, -2.367034009], [7.847839743, 3.412378621, -1.462332604], [5.6& +&60361117, 3.412378621, -1.462332604], [8.761916291, 2.498302073, -1.462332604], [7.847839743, 1.40456276, -3.470148466],& +& [5.660361117, 1.40456276, -3.470148466], [8.761916291, 1.40456276, -2.556071917], [6.75410043, 2.498302073, -3.47014846& +&6], [6.75410043, 0.310823446, -3.470148466], [6.75410043, 3.412378621, -0.368593291], [6.75410043, 3.412378621, -2.55607& +&1917] /), shape(sxyz_pentanol_xtb),order=(/2,1/)) +real(wp), parameter, dimension(875) :: sarea_pentanol_xtb = (/ 0.161385165, 0.161385165, 0.161385165, 0.161385165, 0.412& +&866318, 0.412866318, 0.412866318, 0.412866318, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175& +&271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271& +&, 0.346175271, 0.346175271, 0.346175271, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0& +&.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.404508178, 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0.008670334, 0.006394552, 0.010744712, 0.011312421, 0.00644796, 0.006772062, 0.007944219, 0.007673581, 0.008798341,& +& 0.008786713, 0.009210399, 0.005933677, 0.010035542, 0.006714246, 0.009136907, 0.006074155, 0.00647303, 0.012599446, 0.0& +&05626771, 0.000910447, 0.005432731, 0.006929833, 0.007974366, 0.006592207, 0.007576616, 0.002614987, 0.010157635, 0.0063& +&08812, 0.013739595, 0.005054873, 0.008980569, 0.007305336, 0.010463196, 0.012939803, 0.0079412, 0.011567273, 0.010350926& +&, 0.006612226, 0.006845192, 0.008821461, 0.008961376, 0.012965379, 0.012308928, 0.013577063, 0.012517186, 0.013500481, 0& +&.0100571, 0.014600316, 0.008594394, 0.005198708, 0.004577686, 0.009341657, 0.008343838, 0.011368132, 0.011148713, 0.0043& +&68592, 0.004645072, 0.009968814, 0.009861328, 0.012577597, 0.011488382, 0.012166557, 0.008374219, 0.013807082, 0.0112485& +&8, 0.006546706, 0.007469607, 0.007657543, 0.004664758, 0.004478548, 0.0102979, 0.012078209, 0.016681987, 0.017997505, 0.& +&020578774, 0.015810242, 0.018281963, 0.016403757, 0.019095917, 0.017550673, 0.016729794, 0.015248815, 0.017893855, 0.016& +&573156, 0.018691976, 0.010874641, 0.020494013, 0.013976629, 0.019872655, 0.011384634, 0.021245284, 0.014464376, 0.019131& +&645, 0.01761783, 0.01807886, 0.013298266, 0.020007518, 0.016852348, 0.019266543, 0.016338785, 0.022045916, 0.013034889, & +&0.018541383, 0.014481082, 0.019998085, 0.015323021, 0.010030658, 0.01567665, 0.018552209, 0.017971455, 0.006841607, -0.0& +&01040244, -0.00870438, 0.007635733, -0.003039375, 0.002133507, -0.00504239, 0.000455093, 0.003546983, 0.007467057, 0.005& +&881733, 0.009228093, -0.010191118, 0.009165239, -0.007528936, 0.009275461, -0.016758117, 0.006263112, -0.022506974, 0.00& +&3040734, -0.000249965, 0.005115152, -0.005849827, 0.005190323, -0.011471813, 0.001135403, -0.001707435, 0.007841553, -0.& +&021191467, 0.007928047, -0.001032948, 0.009561859, -0.022652864, -0.011123009, 0.003848988, -0.032617873, 0.001403671, -& +&0.003149698, 0.004250173, 0.022426118, 0.029759396, 0.036065825, 0.024167751, 0.032141416, 0.028099518, 0.031524495, 0.0& +&27172549, 0.020718516, 0.019920671, 0.025363068, 0.023459726, 0.021695755, 0.016810374, 0.033007191, 0.021376368, 0.0419& +&97873, 0.023097034, 0.041636935, 0.020327898, 0.030642216, 0.026896802, 0.034717036, 0.026209069, 0.033525603, 0.0233216& +&28, 0.029946588, 0.024127366, 0.043440866, 0.021131583, 0.0250821, 0.020687408, 0.033753546, 0.036911989, 0.024786583, 0& +&.050021083, 0.029626396, 0.027524155, 0.026879448, 0.011297184, 0.007672851, 0.009728887, 0.009342672, 0.008408378, 0.00& +&8456219, 0.006556687, 0.006589009, 0.011199303, 0.010989222, 0.011408238, 0.011030542, 0.01015062, 0.009129253, 0.009791& +&851, 0.008134516, 0.007959203, 0.007521993, 0.004652893, 0.004204181, 0.01021887, 0.010171289, 0.009095185, 0.009071176,& +& 0.004444265, 0.00430902, 0.010701853, 0.010378395, 0.00875074, 0.007494133, 0.010978943, 0.010174676, 0.008437698, 0.00& +&6479766, 0.007141077, 0.007126901, 0.005571197, 0.009556211, 0.004372609, 0.010813438, 0.014641329, 0.014670153, 0.01782& +&2988, 0.013439253, 0.016061828, 0.014629842, 0.014321717, 0.01281902, 0.014325711, 0.01340986, 0.015708988, 0.014648423,& +& 0.01396359, 0.010004926, 0.016995038, 0.012131168, 0.017662397, 0.011695536, 0.01460367, 0.008318373, 0.01686467, 0.015& +&366199, 0.017271735, 0.014228572, 0.01291824, 0.009491733, 0.013242959, 0.016885064, 0.014302971, 0.017891363, 0.0107494& +&22, 0.015576769, 0.012831774, 0.015264541, 0.008752561, 0.016218861, 0.01223757, 0.016048676, 0.016050997, 0.011050412, & +&0.015903034, 0.012748956, 0.020743834, 0.006925508, 0.020606595, 0.021240914, 0.0233657, 0.017498468, 0.02046479, 0.0093& +&98007, 0.015219849, 0.010642168, 0.015392876, -0.018022118, -0.006206608, 0.021236429, 0.000145281, 0.020862864, 0.01057& +&2658, 0.024307235, 0.006763567, 0.022806667, 0.0131108, 0.017530024, 0.021871422, 0.025460197, 0.012776646, 0.020412331,& +& 0.018821432, 0.008512036, 0.018097292, -0.002564149, 0.02290772, 0.004000619, 0.018517383, -0.013334836, 0.022791909, 0& +&.014976134, 0.02300456, -0.004030848, 0.023971803, 0.02609015, 0.017074565, 0.014247826, 0.00631699, -0.008967036, -0.01& +&4722228, 0.009247471, -0.017929057, -0.007549793, -0.010459938, -0.00229976, 0.001251536, 0.00806963, 0.003528613, 0.011& +&17873, -0.05337843, -0.017033785, 0.013824292, -0.017992518, -0.045264857, 0.00291985, -0.027313837, 0.007585247, -0.003& +&80963, 0.004087311, -0.034312807, -0.005898145, -0.012438286, 0.003966653, -0.00568353, 0.009195959, -0.030339622, 0.012& +&749884, -0.00640628, 0.013568923, -0.034327396, -0.023865486, 0.001197741, -0.050732083, 0.009343207, -0.01937543, -0.00& +&226415, 0.002809447, 0.010999164, 0.012209518, 0.012517291, 0.012460009, 0.011108876, 0.011440445, 0.012700721, 0.012757& +&646, 0.009596674, 0.010047352, 0.011741809, 0.011845818, 0.00961462, 0.008969087, 0.010704639, 0.011292863, 0.007834872,& +& 0.010572325, 0.011374191, 0.011970054, 0.013225835, 0.013137064, 0.008510039, 0.010061191, 0.012921173, 0.012889347, 0.& +&012378874, 0.012380413, 0.010426087, 0.011292221, 0.010072244, 0.010820567, 0.009487361, 0.011331635, 0.011953299, 0.010& +&523764, 0.009207714, 0.013287374, 0.01282806, 0.009599562, 0.008523553, 0.008968415, 0.010398234, 0.006979413, 0.0079871& +&67, 0.008872635, 0.00953112, 0.009811291, 0.010219205, 0.008475371, 0.009107509, 0.008278889, 0.007879443, 0.009872311, & +&0.00826384, 0.002863333, 0.008148325, 0.006965898, 0.009721066, 0.010159908, 0.010613078, 0.003896504, 0.006985506, 0.00& +&908978, 0.010228004, 0.009701402, 0.010523899, 0.007967134, 0.006536591, 0.009619485, 0.008231771, 0.009668639, 0.008462& +&868, 0.006861081, 0.009133499, 0.008648531, 0.005331047, 0.010097156, 0.010499645, 0.011585491, 0.009070336, 0.01068573,& +& 0.011456799, 0.006554487, 0.008145137, 0.007254864, 0.00996953, 0.007625945, 0.010267607, 0.011743436, 0.010909448, 0.0& +&11953462, 0.011118718, 0.011686101, 0.011960088, 0.01032868, 0.009295433, 0.011212392, 0.010185013, 0.008843523, 0.00633& +&1602, 0.009935472, 0.009004202, 0.010215017, 0.010551162, 0.011124206, 0.011518993, 0.009593678, 0.011993757, 0.01006491& +&9, 0.011357223, 0.01211085, 0.009723211, 0.008456938, 0.009713294, 0.010835489, 0.011399488, 0.005992869, 0.00755588, 0.& +&008174463, 0.009024115, 0.002645285, 0.057367725, 0.082734619, 0.073374208, 0.083169841, 0.030482972, 0.083993434, 0.087& +&141355, 0.074754933, 0.078469125, 0.041690214, 0.044216774, 0.066174764, 0.068836731, -0.006583087, 0.031868241, 0.01140& +&416, 0.023298094, 0.034263399, 0.056245769, 0.068201341, 0.068258985, 0.081528983, 0.053976793, 0.070170004, 0.083600494& +&, 0.086891065, 0.038856521, 0.045881272, 0.081540853, 0.088111652, 0.058753997, 0.068351826, 0.014592413, 0.019845255, 0& +&.072205738, 0.0782878, -0.017963159, 0.056407206, 0.072951356, 0.021231679, 0.050068632, 0.057293008, 0.030904622, 0.073& +&125512, 0.08232311, 0.046728626, 0.08829771, 0.063264029, 0.01068551, 0.080059584 /) diff --git a/DB/xtb/perfluorobenzene.fh b/DB/xtb/perfluorobenzene.fh new file mode 100644 index 0000000..151d003 --- /dev/null +++ b/DB/xtb/perfluorobenzene.fh @@ -0,0 +1,501 @@ +!>COSMO file for perfluorobenzene from xtb +real(wp), parameter :: area_perfluorobenzene_xtb = 286.2653816440732, volume_perfluorobenzene_xtb = 0, energy_perfluorob& +&enzene_xtb = -41.1924032747 +integer, parameter, dimension(12) :: aid_perfluorobenzene_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12 /) +real(wp), parameter, dimension(12,3) :: axyz_perfluorobenzene_xtb = reshape(btoa*(/ [-4.45157514716867, -2.5701181095356& +&8, 0.0], [-4.45157514716867, 2.57011810953568, 0.0], [0.0, -5.14023621907138, 0.0], [0.0, 5.14023621907138, 0.0], [4.451& +&57514716867, -2.57011810953568, 0.0], [4.45157514716867, 2.57011810953568, 0.0], [-2.26926533736785, -1.31016095339202, & +&0.0], [-2.26926533736785, 1.31016095339202, 0.0], [0.0, -2.62032190678404, 0.0], [0.0, 2.62032190678404, 0.0], [2.269265& +&33736785, -1.31016095339202, 0.0], [2.26926533736785, 1.31016095339202, 0.0] /), shape(axyz_perfluorobenzene_xtb),order=& +&(/2,1/)) +character(len=2), parameter, dimension(12) :: aelement_perfluorobenzene_xtb = (/ 'f', 'f', 'f', 'f', 'f', 'f', 'c', 'c',& +& 'c', 'c', 'c', 'c' /) +integer, parameter, dimension(686) :: sid_perfluorobenzene_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& +&, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& +&, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& +&, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3& +&, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3& +&, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4& +&, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4& +&, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5& +&, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6& +&, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6& +&, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7& +&, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8& +&, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8& +&, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9& +&, 9, 9, 9, 9, 9, 9, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, & +&10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 11, 11, 11, 11, 11, 11, 11, 11, 11, & +&11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, & +&11, 11, 11, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, & +&12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 /) +real(wp), parameter, dimension(686,3) :: sxyz_perfluorobenzene_xtb = reshape(btoa*(/ [-7.556815058, -2.57011811, 0.0], [& +&-4.451575147, -5.67535802, 0.0], [-4.451575147, -2.57011811, 3.105239911], [-4.451575147, -2.57011811, -3.105239911], [-& +&6.244386246, -0.777307011, 1.792811098], [-6.244386246, -4.362929208, 1.792811098], 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-2.921342024], [5.190607361, 0.396392299, -2.921342024], [3.183033991, 4.& +&231502977, 2.921342024], [1.355496683, 4.231502977, 2.921342024], [3.183033991, 4.231502977, -2.921342024], [1.355496683& +&, 4.231502977, -2.921342024], [3.943525253, 2.984420869, 3.506730538], [0.595005422, 2.984420869, 3.506730538], [3.94352& +&5253, -0.364098962, 3.506730538], [0.595005422, -0.364098962, 3.506730538], [3.943525253, 2.984420869, -3.506730538], [0& +&.595005422, 2.984420869, -3.506730538], [3.943525253, -0.364098962, -3.506730538], [0.595005422, -0.364098962, -3.506730& +&538], [3.943525253, 4.816891491, 1.674259915], [3.943525253, 4.816891491, -1.674259915], [5.775995875, -0.364098962, 1.6& +&74259915], [5.775995875, -0.364098962, -1.674259915], [4.293362879, 1.310160953, 3.715707299], [0.245167796, 1.310160953& +&, 3.715707299], [4.293362879, 1.310160953, -3.715707299], [0.245167796, 1.310160953, -3.715707299], [5.984972637, 1.3101& +&60953, 2.024097542], [5.984972637, 1.310160953, -2.024097542], [2.269265337, 3.334258495, 3.715707299], [2.269265337, -0& +&.713936588, 3.715707299], [2.269265337, 3.334258495, -3.715707299], [2.269265337, -0.713936588, -3.715707299], [2.269265& +&337, 5.025868253, 2.024097542], [2.269265337, 5.025868253, -2.024097542] /), shape(sxyz_perfluorobenzene_xtb),order=(/2,& +&1/)) +real(wp), parameter, dimension(686) :: sarea_perfluorobenzene_xtb = (/ 0.129898802, 0.129898802, 0.129898802, 0.12989880& +&2, 0.332315799, 0.332315799, 0.332315799, 0.332315799, 0.278636224, 0.278636224, 0.278636224, 0.278636224, 0.278636224, & +&0.278636224, 0.278636224, 0.278636224, 0.278636224, 0.278636224, 0.278636224, 0.278636224, 0.278636224, 0.278636224, 0.2& +&78636224, 0.278636224, 0.337374212, 0.337374212, 0.337374212, 0.337374212, 0.337374212, 0.337374212, 0.337374212, 0.3373& +&74212, 0.337374212, 0.337374212, 0.337374212, 0.337374212, 0.337374212, 0.337374212, 0.325588339, 0.325588339, 0.3255883& +&39, 0.325588339, 0.325588339, 0.325588339, 0.325588339, 0.325588339, 0.325588339, 0.325588339, 0.325588339, 0.325588339,& +& 0.325588339, 0.325588339, 0.325588339, 0.325588339, 0.328965368, 0.328965368, 0.328965368, 0.328965368, 0.328965368, 0.& +&328965368, 0.328965368, 0.328965368, 0.328965368, 0.328965368, 0.328965368, 0.328965368, 0.328965368, 0.328965368, 0.129& +&898802, 0.129898802, 0.129898802, 0.129898802, 0.332315799, 0.332315799, 0.332315799, 0.332315799, 0.278636224, 0.278636& +&224, 0.278636224, 0.278636224, 0.278636224, 0.278636224, 0.278636224, 0.278636224, 0.278636224, 0.278636224, 0.278636224& +&, 0.278636224, 0.278636224, 0.278636224, 0.278636224, 0.278636224, 0.337374212, 0.337374212, 0.337374212, 0.337374212, 0& +&.337374212, 0.337374212, 0.337374212, 0.337374212, 0.337374212, 0.337374212, 0.337374212, 0.337374212, 0.337374212, 0.33& +&7374212, 0.325588339, 0.325588339, 0.325588339, 0.325588339, 0.325588339, 0.325588339, 0.325588339, 0.325588339, 0.32558& +&8339, 0.325588339, 0.325588339, 0.325588339, 0.325588339, 0.325588339, 0.325588339, 0.325588339, 0.328965368, 0.32896536& +&8, 0.328965368, 0.328965368, 0.328965368, 0.328965368, 0.328965368, 0.328965368, 0.328965368, 0.328965368, 0.328965368, & +&0.328965368, 0.328965368, 0.328965368, 0.129898802, 0.129898802, 0.129898802, 0.129898802, 0.129898802, 0.332315799, 0.3& +&32315799, 0.332315799, 0.332315799, 0.278636224, 0.278636224, 0.278636224, 0.278636224, 0.278636224, 0.278636224, 0.2786& +&36224, 0.278636224, 0.278636224, 0.278636224, 0.278636224, 0.278636224, 0.278636224, 0.278636224, 0.278636224, 0.2786362& +&24, 0.337374212, 0.337374212, 0.337374212, 0.337374212, 0.337374212, 0.337374212, 0.337374212, 0.337374212, 0.337374212,& +& 0.337374212, 0.337374212, 0.337374212, 0.325588339, 0.325588339, 0.325588339, 0.325588339, 0.325588339, 0.325588339, 0.& +&325588339, 0.325588339, 0.325588339, 0.325588339, 0.325588339, 0.325588339, 0.328965368, 0.328965368, 0.328965368, 0.328& +&965368, 0.328965368, 0.328965368, 0.328965368, 0.328965368, 0.328965368, 0.328965368, 0.328965368, 0.328965368, 0.328965& +&368, 0.328965368, 0.328965368, 0.328965368, 0.129898802, 0.129898802, 0.129898802, 0.129898802, 0.129898802, 0.332315799& +&, 0.332315799, 0.332315799, 0.332315799, 0.278636224, 0.278636224, 0.278636224, 0.278636224, 0.278636224, 0.278636224, 0& +&.278636224, 0.278636224, 0.278636224, 0.278636224, 0.278636224, 0.278636224, 0.278636224, 0.278636224, 0.278636224, 0.27& +&8636224, 0.337374212, 0.337374212, 0.337374212, 0.337374212, 0.337374212, 0.337374212, 0.337374212, 0.337374212, 0.33737& +&4212, 0.337374212, 0.337374212, 0.337374212, 0.325588339, 0.325588339, 0.325588339, 0.325588339, 0.325588339, 0.32558833& +&9, 0.325588339, 0.325588339, 0.325588339, 0.325588339, 0.325588339, 0.325588339, 0.328965368, 0.328965368, 0.328965368, & +&0.328965368, 0.328965368, 0.328965368, 0.328965368, 0.328965368, 0.328965368, 0.328965368, 0.328965368, 0.328965368, 0.3& +&28965368, 0.328965368, 0.328965368, 0.328965368, 0.129898802, 0.129898802, 0.129898802, 0.129898802, 0.332315799, 0.3323& +&15799, 0.332315799, 0.332315799, 0.278636224, 0.278636224, 0.278636224, 0.278636224, 0.278636224, 0.278636224, 0.2786362& +&24, 0.278636224, 0.278636224, 0.278636224, 0.278636224, 0.278636224, 0.278636224, 0.278636224, 0.278636224, 0.278636224,& +& 0.337374212, 0.337374212, 0.337374212, 0.337374212, 0.337374212, 0.337374212, 0.337374212, 0.337374212, 0.337374212, 0.& +&337374212, 0.337374212, 0.337374212, 0.337374212, 0.337374212, 0.325588339, 0.325588339, 0.325588339, 0.325588339, 0.325& +&588339, 0.325588339, 0.325588339, 0.325588339, 0.325588339, 0.325588339, 0.325588339, 0.325588339, 0.325588339, 0.325588& +&339, 0.325588339, 0.325588339, 0.328965368, 0.328965368, 0.328965368, 0.328965368, 0.328965368, 0.328965368, 0.328965368& +&, 0.328965368, 0.328965368, 0.328965368, 0.328965368, 0.328965368, 0.328965368, 0.328965368, 0.129898802, 0.129898802, 0& +&.129898802, 0.129898802, 0.332315799, 0.332315799, 0.332315799, 0.332315799, 0.278636224, 0.278636224, 0.278636224, 0.27& +&8636224, 0.278636224, 0.278636224, 0.278636224, 0.278636224, 0.278636224, 0.278636224, 0.278636224, 0.278636224, 0.27863& +&6224, 0.278636224, 0.278636224, 0.278636224, 0.337374212, 0.337374212, 0.337374212, 0.337374212, 0.337374212, 0.33737421& +&2, 0.337374212, 0.337374212, 0.337374212, 0.337374212, 0.337374212, 0.337374212, 0.337374212, 0.337374212, 0.325588339, & +&0.325588339, 0.325588339, 0.325588339, 0.325588339, 0.325588339, 0.325588339, 0.325588339, 0.325588339, 0.325588339, 0.3& +&25588339, 0.325588339, 0.325588339, 0.325588339, 0.325588339, 0.325588339, 0.328965368, 0.328965368, 0.328965368, 0.3289& +&65368, 0.328965368, 0.328965368, 0.328965368, 0.328965368, 0.328965368, 0.328965368, 0.328965368, 0.328965368, 0.3289653& +&68, 0.328965368, 0.241185721, 0.241185721, 0.617017436, 0.617017436, 0.517349488, 0.517349488, 0.517349488, 0.517349488,& +& 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.626409493, 0.& +&626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.604526425, 0.604526425, 0.604& +&526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526& +&425, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623& +&, 0.610796623, 0.610796623, 0.610796623, 0.241185721, 0.241185721, 0.617017436, 0.617017436, 0.517349488, 0.517349488, 0& +&.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.51& +&7349488, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.60452& +&6425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.60452642& +&5, 0.604526425, 0.604526425, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, & +&0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.241185721, 0.241185721, 0.617017436, 0.617017436, 0.6& +&17017436, 0.617017436, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.5173& +&49488, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.6264094& +&93, 0.626409493, 0.626409493, 0.626409493, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425,& +& 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.610796623, 0.610796623, 0.610796623, 0.& +&610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.241185721, 0.241185721, 0.617017436, 0.617017436, 0.617& +&017436, 0.617017436, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349& +&488, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493& +&, 0.626409493, 0.626409493, 0.626409493, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0& +&.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.610796623, 0.610796623, 0.610796623, 0.61& +&0796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.241185721, 0.241185721, 0.617017436, 0.617017436, 0.51734& +&9488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.51734948& +&8, 0.517349488, 0.517349488, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, & +&0.626409493, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.6& +&04526425, 0.604526425, 0.604526425, 0.604526425, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.6107& +&96623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.241185721, 0.241185721, 0.6170174& +&36, 0.617017436, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488,& +& 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.& +&626409493, 0.626409493, 0.626409493, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604& +&526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.610796623, 0.610796623, 0.610796623, 0.610796& +&623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623 /) +real(wp), parameter, dimension(686) :: su_perfluorobenzene_xtb = (/ -0.003585958, -0.002891068, -0.003245868, -0.0032458& +&68, -0.003429078, -0.003475042, -0.003429078, -0.003475042, -3.1977e-05, -0.003673404, -0.002205367, -0.003307562, -3.19& +&77e-05, -0.003673404, -0.002205367, -0.003307562, -0.003226886, -0.00311247, 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+&-0.028159636, -0.023150574, -0.010518375, -0.010518375, -0.023550637, -0.023550637, -0.003893452, 0.031489223, -0.003893& +&452, 0.031489223, -0.018179789, -0.018179789, 0.063139694, 0.063139694, -0.011865689, -0.011865689, 0.083316026, 0.05735& +&097, 0.067716787, 0.044507224, 0.083316026, 0.05735097, 0.067716787, 0.044507224, -0.014858016, -0.014858016, -0.0184929& +&91, -0.018492991, 0.017670738, 0.001404098, 0.017670738, 0.001404098, 0.036283703, 0.015127701, 0.036283703, 0.015127701& +&, 0.115070861, 0.046541808, 0.071643691, 0.020286536, 0.115070861, 0.046541808, 0.071643691, 0.020286536, -0.013733951, & +&-0.013733951, -0.002938044, -0.002938044, 0.099779715, 0.030848323, 0.099779715, 0.030848323, -0.011396871, -0.011396871& +&, 0.081935288, 0.042273722, 0.081935288, 0.042273722, 0.004512398, 0.004512398, 0.063139694, 0.063139694, -0.011865689, & +&-0.011865689, 0.067716787, 0.044507224, 0.083316026, 0.05735097, 0.067716787, 0.044507224, 0.083316026, 0.05735097, -0.0& +&14858016, -0.014858016, -0.018492991, -0.018492991, 0.001404098, 0.017670738, 0.001404098, 0.017670738, 0.036283703, 0.0& +&15127701, 0.036283703, 0.015127701, 0.071643691, 0.020286536, 0.115070861, 0.046541808, 0.071643691, 0.020286536, 0.1150& +&70861, 0.046541808, -0.013733951, -0.013733951, -0.002938044, -0.002938044, 0.099779715, 0.030848323, 0.099779715, 0.030& +&848323, -0.011396871, -0.011396871, 0.042273722, 0.081935288, 0.042273722, 0.081935288, 0.004512398, 0.004512398, 0.0631& +&25544, 0.063125544, 0.00677015, 0.00677015, 0.00677015, 0.00677015, 0.077442312, 0.077442312, 0.049052364, 0.049052364, & +&0.077442312, 0.077442312, 0.049052364, 0.049052364, -0.014957694, -0.014957694, -0.014957694, -0.014957694, 0.032545199,& +& 0.032545199, 0.032545199, 0.032545199, 0.002904782, 0.002904782, 0.002904782, 0.002904782, 0.098903822, 0.098903822, 0.& +&030041537, 0.030041537, 0.098903822, 0.098903822, 0.030041537, 0.030041537, -0.022748889, -0.022748889, -0.022748889, -0& +&.022748889, 0.059945681, 0.059945681, 0.059945681, 0.059945681, 0.106362792, 0.026444675, 0.106362792, 0.026444675, 0.06& +&3125544, 0.063125544, 0.00677015, 0.00677015, 0.00677015, 0.00677015, 0.049052364, 0.049052364, 0.077442312, 0.077442312& +&, 0.049052364, 0.049052364, 0.077442312, 0.077442312, -0.014957694, -0.014957694, -0.014957694, -0.014957694, 0.03254519& +&9, 0.032545199, 0.032545199, 0.032545199, 0.002904782, 0.002904782, 0.002904782, 0.002904782, 0.030041537, 0.030041537, & +&0.098903822, 0.098903822, 0.030041537, 0.030041537, 0.098903822, 0.098903822, -0.022748889, -0.022748889, -0.022748889, & +&-0.022748889, 0.059945681, 0.059945681, 0.059945681, 0.059945681, 0.026444675, 0.106362792, 0.026444675, 0.106362792, 0.& +&063139694, 0.063139694, -0.011865689, -0.011865689, 0.05735097, 0.083316026, 0.044507224, 0.067716787, 0.05735097, 0.083& +&316026, 0.044507224, 0.067716787, -0.014858016, -0.014858016, -0.018492991, -0.018492991, 0.017670738, 0.001404098, 0.01& +&7670738, 0.001404098, 0.015127701, 0.036283703, 0.015127701, 0.036283703, 0.046541808, 0.115070861, 0.020286536, 0.07164& +&3691, 0.046541808, 0.115070861, 0.020286536, 0.071643691, -0.013733951, -0.013733951, -0.002938044, -0.002938044, 0.0308& +&48323, 0.099779715, 0.030848323, 0.099779715, -0.011396871, -0.011396871, 0.081935288, 0.042273722, 0.081935288, 0.04227& +&3722, 0.004512398, 0.004512398, 0.063139694, 0.063139694, -0.011865689, -0.011865689, 0.044507224, 0.067716787, 0.057350& +&97, 0.083316026, 0.044507224, 0.067716787, 0.05735097, 0.083316026, -0.014858016, -0.014858016, -0.018492991, -0.0184929& +&91, 0.001404098, 0.017670738, 0.001404098, 0.017670738, 0.015127701, 0.036283703, 0.015127701, 0.036283703, 0.020286536,& +& 0.071643691, 0.046541808, 0.115070861, 0.020286536, 0.071643691, 0.046541808, 0.115070861, -0.013733951, -0.013733951, & +&-0.002938044, -0.002938044, 0.030848323, 0.099779715, 0.030848323, 0.099779715, -0.011396871, -0.011396871, 0.042273722,& +& 0.081935288, 0.042273722, 0.081935288, 0.004512398, 0.004512398 /) diff --git a/DB/xtb/phenylether.fh b/DB/xtb/phenylether.fh new file mode 100644 index 0000000..f81f1b6 --- /dev/null +++ b/DB/xtb/phenylether.fh @@ -0,0 +1,786 @@ +!>COSMO file for phenylether from xtb +real(wp), parameter :: area_phenylether_xtb = 443.8118169570995, volume_phenylether_xtb = 0, energy_phenylether_xtb = -3& +&4.8427034842 +integer, parameter, dimension(23) :: aid_phenylether_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17,& +& 18, 19, 20, 21, 22, 23 /) +real(wp), parameter, dimension(23,3) :: axyz_phenylether_xtb = reshape(btoa*(/ [0.0, 0.0, 2.51851973421482], [-2.2605637& +&9761067, 0.06136898518734, 1.20144508216022], [2.26056379761067, -0.06136898518734, 1.20144508216022], [-2.5733964397582& +&2, 1.52133074540932, -0.96736388890453], [2.57339643975822, -1.52133074540932, -0.96736388890453], [-4.27001915904997, -& +&1.27921464491911, 2.24060805233634], [4.27001915904997, 1.27921464491911, 2.24060805233634], [-4.94072003895147, 1.61282& +&992768029, -2.10989268816364], [4.94072003895147, -1.61282992768029, -2.10989268816364], [-6.62978183236702, -1.15639133& +&5504, 1.08414244147732], [6.62978183236702, 1.156391335504, 1.08414244147732], [-6.97387673274678, 0.27955533584709, -1.& +&09567375580972], [6.97387673274678, -0.27955533584709, -1.09567375580972], [-0.9934027059772, 2.57464067797868, -1.74468& +&845640825], [0.9934027059772, -2.57464067797868, -1.74468845640825], [-3.9715772076908, -2.39264576594789, 3.93852083198& +&296], [3.9715772076908, 2.39264576594789, 3.93852083198296], [-5.1962254498278, 2.75290897602992, -3.79810390889196], [5& +&.1962254498278, -2.75290897602992, -3.79810390889196], [-8.20291506297574, -2.19936136272061, 1.89187570815732], [8.2029& +&1506297574, 2.19936136272061, 1.89187570815732], [-8.8165183328895, 0.36604760131135, -1.99562572574299], [8.81651833288& +&95, -0.36604760131135, -1.99562572574299] /), shape(axyz_phenylether_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(23) :: aelement_phenylether_xtb = (/ 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c',& +& 'c', 'c', 'c', 'c', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(1073) :: sid_phenylether_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& +& 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,& +& 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4,& +& 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4,& +& 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5,& +& 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6,& +& 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7,& +& 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7,& +& 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8,& +& 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9,& +& 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9,& +& 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 1& +&0, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 1& +&0, 10, 10, 10, 10, 10, 10, 10, 10, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 1& +&1, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 1& +&1, 11, 11, 11, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 1& +&2, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 1& +&2, 12, 12, 12, 12, 12, 12, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 1& +&3, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 1& +&3, 13, 13, 13, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 1& +&4, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 1& +&5, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 1& +&6, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 1& +&6, 16, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 1& +&7, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 1& +&8, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 19, 19, 19, 19, 19, 19, 1& +&9, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 1& +&9, 19, 19, 19, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 2& +&0, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 2& +&1, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 2& +&2, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 2& +&2, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 2& +&3, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23 /) +real(wp), parameter, dimension(1073,3) :: sxyz_phenylether_xtb = reshape(btoa*(/ [0.0, 3.461181644, 2.518519734], [0.0, & +&-3.461181644, 2.518519734], [0.0, 0.0, 5.979701378], [-1.998314154, 1.998314154, 4.516833888], [1.998314154, -1.99831415& +&4, 4.516833888], [0.640718839, 0.640718839, 5.858989329], [-0.640718839, 0.640718839, 5.858989329], [0.640718839, -0.640& +&718839, 5.858989329], [-0.640718839, -0.640718839, 5.858989329], [0.640718839, 3.340469595, 3.159238573], [-0.640718839,& +& 3.340469595, 3.159238573], [0.640718839, -3.340469595, 3.159238573], [-0.640718839, -3.340469595, 3.159238573], [0.6407& +&18839, 3.340469595, 1.877800895], [-0.640718839, -3.340469595, 1.877800895], 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0.178345189, 0.178345& +&189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189 /) +real(wp), parameter, dimension(1073) :: su_phenylether_xtb = (/ -0.007166935, -0.007166935, -0.006634193, -0.004437114, & +&-0.004437114, -0.006748945, -0.006799896, -0.006799896, -0.006748945, -0.006939975, -0.00696651, -0.00696651, -0.0069399& +&75, -0.003991564, -0.003991564, -0.006367502, -0.006469794, -0.006469794, -0.006367502, -0.006925925, -0.007218842, -0.0& +&07218842, -0.006925925, -0.001441839, -0.006067087, -0.006067087, -0.001441839, -0.00747377, -0.00747377, -0.006322699, & +&-0.006322699, -0.006401168, -0.006401168, 3.4192e-05, 0.000164845, -0.000102538, 0.000613765, -7.2135e-05, -0.000285365,& +& 0.000622088, -0.000379273, 0.000340279, 1.617e-05, 4.9237e-05, 3.3434e-05, 0.00083061, -0.000886038, -0.000936715, 0.00& +&0597225, 0.000805161, 0.000875248, 1.3682e-05, 0.000125234, 1.11e-07, -0.000722483, 0.000153484, 0.000185796, 2.6608e-05& +&, 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+&15391881, 0.012701779, 0.01496021, 0.011721783, 0.018188721, 0.01736626, 0.018652393, 0.018081067, 0.017694092, 0.013171& +&429, 0.017765045, 0.016524382, 0.015099656, 0.017627524, 0.01533161, 0.012727737, 0.013784704, 0.015484401, 0.012031327,& +& 0.016468253, 0.01098174, 0.016019808, 0.017768067, 0.01554206, 0.018358013, 0.016857466, 0.018389743, 0.016203436, 0.01& +&4556027, 0.01704523, 0.018514525, 0.013554168, 0.014365469, 0.012555702, 0.019999516, 0.018356604, 0.014271925, 0.019878& +&855, 0.019272465, 0.019552709, 0.016292993, 0.018747751, 0.015802713, 0.019206206, 0.019740721, 0.020132662, 0.020341625& +&, 0.016899752, 0.01902189, 0.018847306, 0.019277131, 0.015744996, 0.017444456, 0.02047924, 0.020247975, 0.01928452, 0.01& +&7146182, 0.020115876, 0.019084222, 0.013208414, 0.018397077, 0.017598968, 0.017466271, 0.019221024, 0.020122465, 0.02019& +&1776, 0.016513308, 0.017689776, 0.019019237, 0.019912937, 0.020086239, 0.018385895, 0.020545036, 0.019227037, 0.01652800& +&3, 0.019999516, 0.018356604, 0.014271925, 0.019272465, 0.019878855, 0.018747751, 0.016292993, 0.019552709, 0.015802713, & +&0.019740721, 0.019206206, 0.020341625, 0.020132662, 0.01902189, 0.016899752, 0.019277131, 0.018847306, 0.017444456, 0.01& +&5744996, 0.020247975, 0.02047924, 0.017146182, 0.01928452, 0.019084222, 0.020115876, 0.013208414, 0.017598968, 0.0183970& +&77, 0.019221024, 0.017466271, 0.020191776, 0.020122465, 0.017689776, 0.016513308, 0.019912937, 0.019019237, 0.020086239,& +& 0.018385895, 0.020545036, 0.016528003, 0.019227037 /) diff --git a/DB/xtb/propanol.fh b/DB/xtb/propanol.fh new file mode 100644 index 0000000..cd9abb6 --- /dev/null +++ b/DB/xtb/propanol.fh @@ -0,0 +1,447 @@ +!>COSMO file for propanol from xtb +real(wp), parameter :: area_propanol_xtb = 202.3553364132911, volume_propanol_xtb = 0, energy_propanol_xtb = -14.5665496752 +integer, parameter, dimension(12) :: aid_propanol_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12 /) +real(wp), parameter, dimension(12,3) :: axyz_propanol_xtb = reshape(btoa*(/ [4.30002362430262, -0.28934531642119, -0.120& +&02570522208], [-0.29847292173638, -1.03970851427769, -0.13135519238961], [1.84575600488505, 0.87587292976564, -0.1079800& +&2324572], [-2.87920306317461, 0.25863315008766, -0.12789088362524], [-0.10379003262637, -2.24968520283761, -1.8047350083& +&8601], [-0.12475111177852, -2.26906771514697, 1.5333363518369], [1.77452663910068, 2.05050505037934, -1.81316904225138],& +& [1.65585707526273, 2.1378446626939, 1.53646189624059], [-3.09958093881966, 1.47583643855595, -1.78920885918639], [-4.41& +&15873219717, -1.12923899872968, -0.1501994878851], [-3.11476459113378, 1.43833984490542, 1.55803460653378], [4.455986637& +&68996, -1.25998632897474, 1.41673134758027] /), shape(axyz_propanol_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(12) :: aelement_propanol_xtb = (/ 'o', 'c', 'c', 'c', 'h', 'h', 'h', 'h', 'h', 'h& +&', 'h', 'h' /) +integer, parameter, dimension(612) :: sid_propanol_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & +&1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & +&1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & +&2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, & +&3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, & +&3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, & +&4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, & +&4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, & +&5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, & +&6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, & +&7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, & +&8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, & +&9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10,& +& 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 11, 11, 11,& +& 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11,& +& 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12,& +& 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 /) +real(wp), parameter, dimension(612,3) :: sxyz_propanol_xtb = reshape(btoa*(/ [7.761205268, -0.289345316, -0.120025705], & +&[4.300023624, -3.750526961, -0.120025705], [4.300023624, -0.289345316, 3.341155939], [4.300023624, -0.289345316, -3.5812& +&07349], [6.298337778, 1.708968838, 1.878288449], [6.298337778, -2.28765947, 1.878288449], [6.298337778, 1.708968838, -2.& +&118339859], [6.298337778, -2.28765947, -2.118339859], [4.940742463, 0.351373523, 3.220443889], [3.659304785, 0.351373523& +&, 3.220443889], [4.940742463, -0.930064156, 3.220443889], [3.659304785, -0.930064156, 3.220443889], [4.940742463, 0.3513& +&73523, -3.4604953], [3.659304785, 0.351373523, -3.4604953], [4.940742463, -0.930064156, -3.4604953], [3.659304785, -0.93& +&0064156, -3.4604953], [4.940742463, 3.051124278, 0.520693134], [4.940742463, -3.629814911, 0.520693134], [3.659304785, -& +&3.629814911, 0.520693134], [4.940742463, 3.051124278, -0.760744544], [4.940742463, -3.629814911, -0.760744544], [3.65930& +&4785, -3.629814911, -0.760744544], [7.640493219, 0.351373523, 0.520693134], [7.640493219, -0.930064156, 0.520693134], [7& +&.640493219, 0.351373523, -0.760744544], [7.640493219, -0.930064156, -0.760744544], [6.689696284, 2.100327343, 0.62744170& +&9], [6.689696284, -2.679017976, 0.627441709], [6.689696284, 2.100327343, -0.86749312], [6.689696284, -2.679017976, -0.86& +&749312], [6.689696284, 0.458122098, 2.269646954], [6.689696284, -1.036812731, 2.269646954], [6.689696284, 0.458122098, -& +&2.509698365], [6.689696284, -1.036812731, -2.509698365], [5.047491039, 2.100327343, 2.269646954], [3.55255621, -2.679017& +&976, 2.269646954], [5.047491039, 2.100327343, -2.509698365], [5.047491039, -2.679017976, -2.509698365], [3.55255621, -2.& +&679017976, -2.509698365], [5.669576765, 1.080207824, 2.748497741], [5.669576765, -1.658898457, 2.748497741], [2.93047048& +&3, -1.658898457, 2.748497741], [5.669576765, 1.080207824, -2.988549152], [5.669576765, -1.658898457, -2.988549152], [2.9& +&30470483, -1.658898457, -2.988549152], [5.669576765, 2.57917813, 1.249527436], [5.669576765, -3.157868763, 1.249527436],& +& [2.930470483, -3.157868763, 1.249527436], [5.669576765, 2.57917813, -1.489578846], [5.669576765, -3.157868763, -1.48957& +&8846], [2.930470483, -3.157868763, -1.489578846], [7.168547071, 1.080207824, 1.249527436], [7.168547071, -1.658898457, 1& +&.249527436], [7.168547071, 1.080207824, -1.489578846], [7.168547071, -1.658898457, -1.489578846], [5.955745726, 2.750122& +&186, -0.120025705], [5.955745726, -3.328812818, -0.120025705], [2.644301523, -3.328812818, -0.120025705], [7.339491126, & +&1.366376785, -0.120025705], [7.339491126, -1.945067418, -0.120025705], [5.955745726, -0.289345316, 2.919441797], [5.9557& +&45726, -0.289345316, -3.159493207], [7.339491126, -0.289345316, 1.535696396], [7.339491126, -0.289345316, -1.775747807],& +& [4.300023624, 1.366376785, 2.919441797], [4.300023624, 1.366376785, -3.159493207], [4.300023624, -1.945067418, -3.15949& +&3207], [4.300023624, 2.750122186, 1.535696396], [4.300023624, -3.328812818, 1.535696396], [4.300023624, 2.750122186, -1.& +&775747807], [4.300023624, -3.328812818, -1.775747807], [-0.298472922, -5.270955564, -0.131355192], [-0.298472922, -1.039& +&708514, 4.099891857], [-0.298472922, -1.039708514, -4.362602242], [2.144438701, -3.482620137, 2.311556431], [-2.74138454& +&5, -3.482620137, 2.311556431], [2.144438701, -3.482620137, -2.574266815], [-2.741384545, -3.482620137, -2.574266815], [0& +&.484797064, -0.256438528, 3.952323033], [-1.081742908, -0.256438528, 3.952323033], [0.484797064, -1.8229785, 3.952323033& +&], [-1.081742908, -1.8229785, 3.952323033], [0.484797064, -0.256438528, -4.215033418], [-1.081742908, -0.256438528, -4.2& +&15033418], [0.484797064, -1.8229785, -4.215033418], [-1.081742908, -1.8229785, -4.215033418], [0.484797064, -5.12338674,& +& 0.651914793], [-1.081742908, -5.12338674, 0.651914793], [0.484797064, -5.12338674, -0.914625178], [-1.081742908, -5.123& +&38674, -0.914625178], [2.622869102, -3.961050538, 0.782413462], [-3.219814946, -3.961050538, 0.782413462], [2.622869102,& +& -3.961050538, -1.045123846], [-3.219814946, -3.961050538, -1.045123846], [2.622869102, -1.953477168, 2.789986831], [-3.& +&219814946, -1.953477168, 2.789986831], [2.622869102, -1.953477168, -3.052697216], [-3.219814946, -1.953477168, -3.052697& +&216], [-1.212241576, 1.88163351, 2.789986831], [0.615295732, -3.961050538, 2.789986831], [-1.212241576, -3.961050538, 2.& +&789986831], [-1.212241576, 1.88163351, -3.052697216], [0.615295732, -3.961050538, -3.052697216], [-1.212241576, -3.96105& +&0538, -3.052697216], [1.375786994, 0.634551401, 3.375375345], [-1.972732837, 0.634551401, 3.375375345], [1.375786994, -2& +&.71396843, 3.375375345], [-1.972732837, -2.71396843, 3.375375345], [1.375786994, 0.634551401, -3.63808573], [-1.97273283& +&7, 0.634551401, -3.63808573], [1.375786994, -2.71396843, -3.63808573], [-1.972732837, -2.71396843, -3.63808573], [1.3757& +&86994, -4.546439052, 1.542904723], [-1.972732837, -4.546439052, 1.542904723], [1.375786994, -4.546439052, -1.805615108],& +& [-1.972732837, -4.546439052, -1.805615108], [-3.80520346, -2.71396843, 1.542904723], [3.208257616, -2.71396843, -1.8056& +&15108], [-3.80520346, -2.71396843, -1.805615108], [1.72562462, -4.755415814, -0.131355192], [-2.322570463, -4.755415814,& +& -0.131355192], [3.417234378, -3.063806056, -0.131355192], [1.72562462, -1.039708514, 3.584352107], [-2.322570463, -1.03& +&9708514, 3.584352107], [1.72562462, -1.039708514, -3.847062492], [-2.322570463, -1.039708514, -3.847062492], [-0.2984729& +&22, 0.984389027, 3.584352107], [-0.298472922, -3.063806056, 3.584352107], [-0.298472922, 0.984389027, -3.847062492], [-0& +&.298472922, -3.063806056, -3.847062492], [-0.298472922, -4.755415814, 1.892742349], [-0.298472922, -4.755415814, -2.1554& +&52734], [1.845756005, 5.107119979, -0.107980023], [1.845756005, 0.87587293, 4.123267026], [1.845756005, 0.87587293, -4.3& +&39227073], [4.288667628, 3.318784553, 2.3349316], [-0.597155618, 3.318784553, 2.3349316], [4.288667628, 3.318784553, -2.& +&550891646], [-0.597155618, 3.318784553, -2.550891646], [2.629025991, 1.659142916, 3.975698203], [1.062486019, 1.65914291& +&6, 3.975698203], [2.629025991, 0.092602944, 3.975698203], [1.062486019, 0.092602944, 3.975698203], [2.629025991, 1.65914& +&2916, -4.191658249], [1.062486019, 1.659142916, -4.191658249], [2.629025991, 0.092602944, -4.191658249], [1.062486019, 0& +&.092602944, -4.191658249], [2.629025991, 4.959551156, 0.675289963], [1.062486019, 4.959551156, 0.675289963], [2.62902599& +&1, -3.207805296, 0.675289963], [2.629025991, 4.959551156, -0.891250009], [1.062486019, 4.959551156, -0.891250009], [2.62& +&9025991, -3.207805296, -0.891250009], [4.767098029, 3.797214954, 0.805788631], [-1.075586019, 3.797214954, 0.805788631],& +& [4.767098029, 3.797214954, -1.021748677], [-1.075586019, 3.797214954, -1.021748677], [4.767098029, 1.789641584, 2.81336& +&2001], [-1.075586019, 1.789641584, 2.813362001], [4.767098029, 1.789641584, -3.029322047], [-1.075586019, 1.789641584, -& +&3.029322047], [4.767098029, -0.037895724, -3.029322047], [2.759524659, 3.797214954, 2.813362001], [0.931987351, 3.797214& +&954, 2.813362001], [2.759524659, -2.045469094, 2.813362001], [2.759524659, 3.797214954, -3.029322047], [0.931987351, 3.7& +&97214954, -3.029322047], [2.759524659, -2.045469094, -3.029322047], [3.52001592, 2.550132845, 3.398750515], [0.17149609,& +& 2.550132845, 3.398750515], [3.52001592, -0.798386986, 3.398750515], [0.17149609, -0.798386986, 3.398750515], [3.5200159& +&2, 2.550132845, -3.614710561], [0.17149609, 2.550132845, -3.614710561], [3.52001592, -0.798386986, -3.614710561], [0.171& +&49609, -0.798386986, -3.614710561], [3.52001592, 4.382603468, 1.566279892], [0.17149609, 4.382603468, 1.566279892], [3.5& +&2001592, 4.382603468, -1.782239939], [0.17149609, 4.382603468, -1.782239939], [3.52001592, -2.630857608, -1.782239939], & +&[5.352486543, 2.550132845, 1.566279892], [5.352486543, 2.550132845, -1.782239939], [3.869853547, 4.591580229, -0.1079800& +&23], [-0.178341537, 4.591580229, -0.107980023], [5.561463304, 2.899970471, -0.107980023], [3.869853547, 0.87587293, 3.60& +&7727276], [-0.178341537, 0.87587293, 3.607727276], [3.869853547, 0.87587293, -3.823687323], [-0.178341537, 0.87587293, -& +&3.823687323], [1.845756005, 2.899970471, 3.607727276], [1.845756005, -1.148224612, 3.607727276], [1.845756005, 2.8999704& +&71, -3.823687323], [1.845756005, -1.148224612, -3.823687323], [1.845756005, 4.591580229, 1.916117518], [1.845756005, 4.5& +&91580229, -2.132077565], [-7.110450113, 0.25863315, -0.127890884], [-2.879203063, 4.4898802, -0.127890884], [-2.87920306& +&3, -3.972613899, -0.127890884], [-2.879203063, 0.25863315, 4.103356166], [-2.879203063, 0.25863315, -4.359137933], [-0.4& +&3629144, 2.701544773, 2.315020739], [-5.322114686, 2.701544773, 2.315020739], 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[5.360688043, -2.164687734, 3.311624736], [3.551285233, -2.164687734, 3.311624736], [5.360688043, 0.63490& +&706, 2.321432753], [5.360688043, -3.154879718, 2.321432753], [3.551285233, -3.154879718, 2.321432753], [5.360688043, -3.& +&154879718, 0.512029943], [3.551285233, -3.154879718, 0.512029943], [6.350880026, -0.355284924, 2.321432753], [6.35088002& +&6, -2.164687734, 2.321432753], [2.561093249, -2.164687734, 2.321432753], [6.350880026, -2.164687734, 0.512029943], [5.54& +&9725951, -3.267802191, 1.416731348], [3.362247324, -3.267802191, 1.416731348], [6.463802499, -2.353725642, 1.416731348],& +& [5.549725951, -1.259986329, 3.424547209], [3.362247324, -1.259986329, 3.424547209], [6.463802499, -1.259986329, 2.51047& +&0661], [4.455986638, -0.166247016, 3.424547209], [4.455986638, -2.353725642, 3.424547209], [4.455986638, -3.267802191, 2& +&.510470661], [4.455986638, -3.267802191, 0.322992034] /), shape(sxyz_propanol_xtb),order=(/2,1/)) +real(wp), parameter, dimension(612) :: sarea_propanol_xtb = (/ 0.161385165, 0.161385165, 0.161385165, 0.161385165, 0.412& +&866318, 0.412866318, 0.412866318, 0.412866318, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175& +&271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271& +&, 0.346175271, 0.346175271, 0.346175271, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0& +&.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.404508178, 0.404508178, 0.40& +&4508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.40450& +&8178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.40870377& +&1, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, & +&0.408703771, 0.408703771, 0.241185721, 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0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.& +&176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178& +&345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189 /) +real(wp), parameter, dimension(612) :: su_propanol_xtb = (/ -0.007450964, -0.003090586, -0.00568944, -0.010382405, -0.00& +&5841271, -0.005312225, -0.009644078, -0.008494013, -0.004483292, -0.003315551, -0.000201913, -0.002192792, -0.010250282,& +& -0.006189987, -0.009655675, -0.010112907, -0.005290227, -0.003247835, -0.003522914, -0.005574044, -0.004276635, -0.0051& +&92617, -0.006973266, -0.004801007, -0.00854078, -0.007813198, -0.008305333, -0.003016262, -0.00886751, -0.005906789, -0.& +&003089641, -0.004174427, -0.00923882, -0.008737059, -0.007094714, -0.000131635, -0.010032934, -0.00859663, -0.009127585,& +& -0.003565967, -3.784e-06, -0.00297303, -0.010039123, -0.008787307, -0.008201203, -0.008701449, -0.005350797, -0.0053638& +&24, -0.009848985, -0.006854446, -0.008210905, -0.006168402, -0.002852567, -0.008730851, -0.008233338, -0.009091844, -0.0& +&03426925, -0.001953534, -0.008411822, -0.004726837, -0.004364673, -0.009562269, -0.00361057, -0.008686358, -0.004336204,& +& -0.007725035, -0.009038869, -0.000186622, -0.003617348, -0.000267008, -0.007560371, 0.000532433, 0.00030336, 7.2307e-05& +&, 0.000690948, 0.000219086, -0.001272485, 0.000189978, -4.8173e-05, 0.000294227, 4.0426e-05, 0.000116258, -0.000214923, & +&5.23e-06, -0.000238519, -0.000207528, 0.000436781, 0.000457216, 0.000454905, 0.000343754, 0.000480628, 4.5829e-05, -0.00& +&0825075, 6.8938e-05, 0.000736624, 4.6903e-05, -0.001906081, 5.8364e-05, -9.3104e-05, -0.000286837, -0.00010919, -0.00013& +&9079, -0.000376102, -0.000322422, -3.1171e-05, -3.064e-06, 5.2735e-05, -5.5341e-05, -9.5344e-05, -3.6324e-05, -0.0008858& +&54, -0.000289185, 0.000293182, 0.000340517, -0.000172149, 0.000102766, 9.204e-06, -0.000946681, 1.075e-05, 6.3804e-05, 3& +&.5674e-05, 2.289e-06, -1.2568e-05, 0.000177476, -0.001130603, 2.2487e-05, -0.000376633, -0.000466241, -0.00040917, -0.00& +&0566123, 0.000222548, 0.000227347, 0.001090652, 0.000560605, -0.000588039, -0.001410099, 0.001103037, -0.001504311, 0.00& +&1079371, 0.000312678, 0.000563104, 0.001548257, 0.00090371, -0.000801057, 0.000347235, -0.001672119, 6.7896e-05, 0.00095& +&3774, 0.000863935, 0.000863283, 0.000924399, 0.001254761, 0.000413214, -0.00216921, 0.001340125, -0.002170093, 0.0012121& +&67, 0.00124933, 0.000562301, -0.001221094, 0.000479967, -1.4079e-05, 0.000486278, 0.0009349, 0.00271797, 0.000133465, 0.& +&000899264, -0.001029484, -0.00026581, 0.000973475, 0.002934155, 8.5243e-05, -0.000856728, 0.000952192, -0.001776421, 2.6& +&459e-05, -0.000106934, 0.000849988, -0.000289132, 0.001269621, 0.000280311, -0.000341509, -0.001491054, -0.000429013, 0.& +&001371968, -0.001504658, 0.001959403, 0.001121585, -0.001735214, 0.000933327, 0.000643583, 0.001846435, 0.000320317, -0.& +&00080005, 0.000951396, 0.000964712, 0.000218643, 0.000193431, -0.000158602, -6.2943e-05, -0.000134483, -3.2175e-05, 4.42& +&76e-05, 0.000106961, -3.0205e-05, 6.268e-06, 6.3553e-05, -0.000187532, -0.000285752, -6.4762e-05, -5.8125e-05, -0.000259& +&476, -0.000286229, -0.000198585, -0.000117285, 0.00010607, 0.000218233, -4.8e-08, -0.00014036, 6.8941e-05, 0.000188012, & +&-4.1e-08, -0.000167088, 0.000106517, 0.00020542, 0.000108646, 0.000198546, 0.000115389, -0.000572776, 8.9193e-05, -0.000& +&620697, 0.000263937, 0.000272606, 0.000226092, 0.000225314, -0.00031109, -0.000574179, -0.000171729, -7.3596e-05, -0.000& +&390482, -0.000599581, -0.000178189, -7.1929e-05, -0.000199676, -0.000331481, -5.6297e-05, 1.9183e-05, -0.000261348, -0.0& +&0032527, -7.1246e-05, -7.694e-06, 3.2797e-05, 7.0638e-05, -2.8655e-05, -7.3e-06, 2.9358e-05, -6.8181e-05, 0.000155401, 4& +&.7794e-05, 0.000127355, -1.982e-06, -0.000274701, 0.000254803, -0.000587312, -0.000120829, -0.000408909, -5.2891e-05, 0.& +&000111975, -0.000148228, 8.1143e-05, 0.000341416, 0.000321053, -0.000724521, -0.000376444, -0.000743809, -0.000437986, -& +&9.539e-05, -0.000136259, -0.000173733, -0.000153404, 0.001423018, 0.002055449, 0.00210125, 0.001960034, 0.001886466, 0.0& +&0174537, 0.002060278, 0.0020948, 0.00053621, 0.000368858, 0.002025755, 0.001958072, 0.000136326, 5.4091e-05, 0.001677762& +&, 0.000977507, 0.000915488, 2.27e-06, 0.002076731, 0.001618192, 0.002120111, 0.002112288, 0.000773417, 0.000398308, 0.00& +&2089471, 0.002146056, 0.002111039, 0.002007271, 0.001577067, 0.0007738, 0.001269486, 0.000752512, 0.000213723, 0.0020811& +&93, 0.001754413, 0.000694998, 0.000538991, 0.002146001, 0.002146819, 0.001636352, 0.002284648, 0.002280135, 0.002146226,& +& 0.002151676, 0.001871418, 0.002338455, 0.00227035, 0.002244611, 0.002158851, 0.000644615, 0.000466357, 0.000167868, 0.0& +&01941089, 0.001152538, 6.3927e-05, 0.00100224, 0.00242505, 0.001807371, 0.002319401, 0.002318915, 0.0008525, 0.000426395& +&, 0.002276605, 0.002314516, 0.002245319, 0.0021503, 1.1e-08, 0.002098653, 0.000923927, 0.001376595, 0.000895418, 0.00028& +&0657, 0.002436637, 0.001922018, 0.000829161, 0.000545577, 0.002372159, 0.002395444, 0.001024847, 0.001771667, 0.00176385& +&6, 0.001787704, 0.001745237, 0.001707577, 0.001466928, 0.001491892, 0.000257531, 0.000324846, 0.001415805, 0.001700317, & +&-2.71e-07, 2.488e-06, 0.000774636, 0.001188642, 0.000858622, 0.001628683, -0.000183175, 0.000514237, 0.00166972, 0.00196& +&2504, 0.001838139, 0.001985037, 2.3958e-05, 0.000527834, 0.001686025, 0.001904936, 0.000145472, 0.001093357, 0.000598215& +&, 0.000859076, 1.316e-06, 5.9127e-05, 0.001274548, 0.001484832, -0.000130074, 0.000395694, 0.001555884, 0.000443057, 0.0& +&01893383, 0.00079227, 0.001094598, 0.001277762, 0.001126464, 0.001071233, 0.001101841, 0.00100187, 0.000873279, 0.000945& +&375, 0.00126004, 0.000267336, 0.000361173, 0.000468967, 0.000908025, 5.0069e-05, 0.000599899, 0.001131086, -6.0197e-05, & +&0.000320703, 0.001053338, 0.001368269, 0.001238365, 0.001463926, 3.7973e-05, 0.000278828, 0.0010696, 0.001284029, 7.4e-0& +&7, 6.8526e-05, 0.000757896, 0.000399799, 0.000830334, 1.8e-08, 0.00015708, 0.000933209, 0.000917477, -4.1276e-05, 0.0003& +&77304, 0.000958843, 0.000219354, 0.001305492, 0.001400944, 0.001997052, 0.001990658, 0.002061452, 0.002043666, 0.0020521& +&84, 0.00162826, 0.001833091, 0.000365477, 0.000558862, 0.001875356, 0.002007459, 0.000218874, 7.224e-05, 0.001043121, 0.& +&001693602, 0.001484848, 0.002007734, 0.000875926, 0.002045646, 0.002044197, 0.002123195, 0.002068472, 0.000334818, 0.000& +&752572, 3.2e-08, 0.002008846, 0.002087289, 0.000712548, 0.001656476, 0.000751319, 0.001269031, 0.000272484, 0.001694621,& +& 0.002047117, 0.000756356, 0.002046718, 0.00048921, 0.002075059, 0.002268438, 0.002028168, 0.002382149, 0.002372603, 8.3& +&68e-06, 2.4789e-05, 0.001067722, 0.002323039, 0.001094287, 0.002330673, 0.001624819, 0.002360222, 0.001650141, 0.0023628& +&47, 0.00240716, 0.002414486, 0.000238807, 0.001930335, 0.0002991, 0.001991862, 5.7714e-05, 0.001754107, 8.7177e-05, 0.00& +&1819803, 0.001357939, 0.00147401, 0.002352182, 0.002345906, 0.000185876, 0.002389685, 0.000216295, 0.002387256, 0.002383& +&432, 0.00013531, 0.002390774, 0.000184132, 0.000253633, 0.001932246, 0.00197563, 8.9718e-05, 0.000138393, 0.001560712, 0& +&.001616962, 0.001352106, 0.002085288, 0.002055508, 0.002155857, 1e-09, 0.002146815, 0.00213292, 0.00175032, 0.001955136,& +& 0.001898351, 0.002065191, 0.000288524, 0.000485839, 0.000249754, 0.00100969, 0.00174036, 5.6753e-05, 0.001535615, 0.002& +&117005, 0.001016902, 0.002123023, 0.002135335, 0.002206878, 0.002154599, 0.000413173, 0.000909084, 0.00208625, 0.0021859& +&34, 0.000699644, 0.001744872, 0.000670737, 0.001249454, 0.000274751, 0.00180468, 0.002158849, 0.000854827, 0.002138001, & +&0.000610439, 0.002173318, 0.005314264, 0.014982088, 0.012738651, 0.013837701, 0.012712525, 0.012786, 0.013045701, 0.0129& +&29569, 0.012958287, 0.013617331, 0.014073594, 0.014068455, 0.016114551, 0.015948527, 0.008696852, 0.016174976, 0.0022419& +&97, 0.015152198, 0.016187861, 0.014303962, 0.014966611, 0.00293515, 0.012608735, 0.013134147, 0.014893833, 0.003107824, & +&0.013273969, 0.0130153, 0.01574077, 0.013045969, 0.012587984, 0.01324412, 5.4677e-05, 0.013420814, 0.013344793, 0.008782& +&581, 0.004726653, 0.011763628, 0.014548673, 0.008382006, 0.000227336, 0.016047296, 0.016731954, 0.016124168, 0.012247591& +&, 0.012970598, 0.01556589, 0.015905088, 0.014537955, 0.012610469, 0.004136861 /) +real(wp), parameter, dimension(612) :: spot_propanol_xtb = (/ -0.061562431, -0.008384799, 0.071891121, -0.083770654, -0.& +&040709176, 0.057524227, -0.088412784, -0.072560376, 0.035578974, 0.039337792, 0.104042602, 0.09682749, -0.087612886, -0.& +&075570703, -0.086410469, -0.077941705, -0.058184198, 0.01623757, 0.016506788, -0.068824065, -0.03132986, -0.027819873, -& +&0.056325424, -0.041021467, -0.075434848, -0.066074498, -0.065625993, -0.004079065, -0.081517713, -0.049032441, -0.012476& +&873, 0.030345848, -0.090207331, -0.084783244, -0.029745118, 0.110679446, -0.081531571, -0.071433343, -0.064239957, -0.00& +&6373152, 0.107646495, 0.091918513, -0.089761305, -0.083525615, -0.067173806, -0.054601545, 0.046533855, 0.043249703, -0.& +&080964494, -0.054436271, -0.043138088, -0.049170705, -0.003130454, -0.085403594, -0.070277207, -0.072568748, -0.01828876& +&6, -0.009992985, -0.072959115, -0.042148065, 0.041761781, -0.090295315, -0.02284228, -0.082638742, 0.001308427, -0.07798& +&0502, -0.078087953, -0.037117108, 0.075369047, -0.065281277, -0.053898477, 0.011155923, 0.024818692, -0.003607463, 0.040& +&798821, 0.016884523, -0.021067236, 0.007776129, 0.025819101, 0.020180591, 0.031486962, 0.023769886, -0.009808136, -0.000& +&555118, -0.006959561, 0.001719992, 0.01442991, 0.014256963, 0.006823774, 0.009719732, 0.017356149, 0.013690897, -0.01571& +&767, 0.010621803, 0.072276833, 0.014781929, -0.051894189, 0.005296113, 0.021834129, 0.031550266, 0.024344284, 0.00932406& +&5, 0.001256745, 0.008138989, 0.027767878, 0.02007364, 0.039694976, 0.021033252, -0.015177951, 0.005954487, -0.013398452,& +& 0.005650294, 0.022579328, 0.016648442, -0.002182725, 0.008998115, 0.016295114, -0.066375581, 0.011601651, 0.00593756, 0& +&.011420168, -0.021737381, 0.039240703, 0.017197434, -0.028052174, 0.00284874, 0.021430843, 0.030589805, -0.00042086, 0.0& +&03840687, 0.022063206, 0.007153943, 0.002815392, 0.024501401, -0.0196549, -0.014215912, 0.019839428, -0.040066196, 0.011& +&362632, 0.018680793, 0.022078252, 0.03398934, 0.026751987, -0.02438401, -0.005462755, -0.038512471, -0.014864977, -0.001& +&46158, 0.009113857, 0.016252057, -0.004919336, 0.006580115, -0.030091653, -0.033138938, 0.015598869, -0.042799376, 0.012& +&78584, -0.010859433, 0.021492631, -0.074931586, 0.008380754, -0.115743572, 0.006920451, 0.018106515, 0.076990655, -0.010& +&023295, 0.006933148, -0.054119907, 0.005277236, 0.021549952, 0.077925807, 0.028437678, -0.031790678, 0.005808468, -0.070& +&509918, -0.006019956, -0.007568407, 0.015342527, -0.018082092, 0.010099309, -0.07826039, -0.047441691, -0.080369113, -0.& +&018769781, 0.012099364, -0.071299283, 0.023379237, 0.02179299, -0.060011053, -0.001343705, 0.017657822, 0.041121782, -0.& +&003760441, -0.03021797, 0.009265985, 0.001335942, 0.013581958, 0.012003356, 0.011766608, 0.017829376, 0.005936334, 0.022& +&8959, 0.016284406, 0.016215922, 0.012527907, 0.012621684, 0.012149784, 0.019617882, 0.019215233, 0.017854943, 0.01584998& +&2, 0.006185734, 0.010047446, 0.002447703, 0.006050161, 0.013350109, 0.013205855, 0.014593323, 0.014237913, 0.011587701, & +&0.01189015, 0.010298204, 0.011975617, 0.012550127, 0.01589951, 0.011638911, 0.01502103, 0.012300865, 0.020253742, 0.0110& +&89704, 0.018994281, 0.015277589, 0.014928862, 0.011004894, 0.010591991, 0.020291515, 0.020643889, 0.022312907, 0.0150194& +&33, 0.012404463, 0.015140197, 0.007708089, 0.007457207, 0.020680858, 0.019545805, 0.023892388, 0.014667684, 0.007039497,& +& 0.013188607, 0.002902528, 0.00765623, 0.016883441, 0.015256398, 0.016353323, 0.011953058, 0.012666198, 0.012834678, 0.0& +&13045816, 0.017400685, 0.010902493, 0.015299672, 0.013828907, 0.011763876, 0.017735723, 0.011043711, 0.019869585, 0.0202& +&14311, 0.015964591, -0.000634236, 0.009368366, 0.014206984, 0.011667801, 0.022185298, 0.01622748, 0.013085039, 0.0042351& +&75, 0.017155629, 0.015976519, 0.013069269, 0.008408998, 0.008771253, -3.8085e-05, -0.006182894, 0.008760086, -0.00433513& +&, 0.001391808, -0.001799967, 0.003275533, 0.008124325, 0.011096562, 0.005638701, 0.009125771, -0.03332036, -0.003762261,& +& -0.006821015, 0.010476825, -0.021912844, 0.004610737, -0.014584711, 0.007432924, 0.001562349, 0.006481836, -0.011465748& +&, 0.002222994, -0.004097018, 0.00635775, 0.000641235, 0.009202434, -0.017597971, 0.009081897, 0.001747677, 0.011164657, & +&-0.017749142, -0.009987473, 0.005032691, -0.030142086, -0.002736107, 0.002796579, 0.00595392, 0.023362783, 0.030658054, & +&0.03562669, 0.024764231, 0.032568077, 0.028319935, 0.032752844, 0.028903281, 0.025932954, 0.024243227, 0.021888331, 0.02& +&1192934, 0.047130072, 0.032453057, 0.022190197, 0.022600752, 0.042974065, 0.041783037, 0.023986772, 0.030846503, 0.02741& +&2479, 0.034916057, 0.024783809, 0.034860202, 0.026900592, 0.029995121, 0.024773263, 0.018651149, 0.042094348, 0.02186557& +&6, 0.025597987, 0.021772456, 0.032962196, 0.037589445, 0.025892859, 0.050163757, 0.028850356, 0.030115149, 0.027337929, & +&0.004674449, -0.008891183, -0.017105192, 0.008901835, -0.011039022, -0.002294168, -0.017792163, -0.006853081, 0.00140002& +&9, 0.009652499, -0.000561569, 0.006822737, -0.06031055, 0.017005492, -0.020449435, 0.013103193, -0.029897222, 0.00784533& +&8, -0.047342202, 0.003917757, -0.005152285, 0.003399921, -0.013863185, 0.003848278, -0.034108086, -0.004530432, -0.00776& +&0197, 0.008378896, -0.034420957, 0.012515576, -0.009174843, 0.012468709, -0.040012797, 0.01618132, -0.025010604, 0.00176& +&1549, -0.055380798, 0.00983104, -0.002925582, -0.017975612, 0.001572808, 0.011560955, 0.020825015, 0.00608109, 0.0201165& +&9, 0.017533083, 0.020387665, 0.021561277, 0.023390293, 0.009455402, 0.014476626, 0.007818469, 0.014048685, -0.001745617,& +& 0.020045584, 0.020098089, 0.006627836, 0.022518473, 0.011912272, 0.02413971, 0.012539284, 0.017067166, 0.012545809, 0.0& +&2016063, 0.022775125, 0.025332486, 0.007400032, 0.017415438, 0.017646173, -0.004011999, 0.022230636, 0.002121164, 0.0175& +&72878, -0.016839211, 0.021618906, 0.015402466, 0.022904566, -0.004069638, 0.023561981, 0.016818813, 0.026190972, 0.01349& +&4399, 0.014849302, 0.01143745, 0.012563134, 0.014735155, 0.011468841, 0.012766364, 0.009690538, 0.011467635, 0.01455529,& +& 0.014951758, 0.014546681, 0.014959997, 0.014341221, 0.014621457, 0.013628462, 0.015028033, 0.009960157, 0.014233699, 0.& +&013206343, 0.013416811, 0.014278017, 0.01176053, 0.013948248, 0.006708309, 0.011475979, 0.014704761, 0.013873879, 0.0149& +&41539, 0.011808754, 0.014751831, 0.014201992, 0.015089133, 0.014547376, 0.009197416, 0.013153723, 0.014142924, 0.0131446& +&47, 0.008971651, 0.014426723, 0.019318092, 0.017597758, 0.020101333, 0.017949619, 0.01822097, 0.013648711, 0.016960518, & +&0.018816349, 0.015798075, 0.017934081, 0.019081272, 0.019859658, 0.018514498, 0.019296192, 0.02002375, 0.019267595, 0.01& +&9063291, 0.019938879, 0.016608847, 0.017515167, 0.017074038, 0.019328994, 0.01267542, 0.016121446, 0.019535854, 0.016101& +&181, 0.019714939, 0.018071423, 0.018423844, 0.020189145, 0.017115874, 0.01890098, 0.019310489, 0.017575978, 0.019842777,& +& 0.019099409, 0.015603386, 0.01972069, 0.01819419, 0.01793986, 0.013226901, 0.018495363, 0.015902324, 0.018574959, 0.021& +&217209, 0.021768904, 0.019993682, 0.01818876, 0.021622006, 0.021108229, 0.021033797, 0.020613139, 0.019503052, 0.0191879& +&84, 0.017683517, 0.017644301, 0.018008346, 0.020784534, 0.018810746, 0.016858523, 0.022071678, 0.019997, 0.019496254, 0.& +&021227579, 0.020653381, 0.021865282, 0.02071198, 0.019999961, 0.019584926, 0.020668655, 0.019697587, 0.02199263, 0.01913& +&522, 0.018977544, 0.018255904, 0.017510017, 0.021657307, 0.020427216, 0.019047615, 0.021314795, 0.019615233, 0.020317146& +&, 0.007487745, 0.058032256, 0.082244412, 0.031461277, 0.07453119, 0.082667438, 0.074419358, 0.077397076, 0.08399288, 0.0& +&86581117, 0.067062648, 0.069121496, 0.04292847, 0.044490544, 0.015376028, 0.035156633, -0.001153433, 0.05818866, 0.06763& +&8148, 0.026430002, 0.055180828, 0.067913952, 0.069480708, 0.080269553, 0.037953811, 0.043182494, 0.084093233, 0.08684814& +&3, 0.058810539, 0.06633412, 0.082089385, 0.087545446, -0.003228523, 0.073256036, 0.078224668, 0.017011667, 0.019148092, & +&0.023865413, 0.058451178, 0.071752645, -0.012371889, 0.051821409, 0.057014463, 0.03419147, 0.073611092, 0.081048346, 0.0& +&48928271, 0.062052441, 0.088284602, 0.080460328, 0.0115779 /) diff --git a/DB/xtb/pyridine.fh b/DB/xtb/pyridine.fh new file mode 100644 index 0000000..b7e80bd --- /dev/null +++ b/DB/xtb/pyridine.fh @@ -0,0 +1,408 @@ +!>COSMO file for pyridine from xtb +real(wp), parameter :: area_pyridine_xtb = 241.7411398135764, volume_pyridine_xtb = 0, energy_pyridine_xtb = -16.1562377615 +integer, parameter, dimension(11) :: aid_pyridine_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11 /) +real(wp), parameter, dimension(11,3) :: axyz_pyridine_xtb = reshape(btoa*(/ [0.0, 0.0, -3.04013683711028], [0.0, 0.0, 2.& +&25017857615987], [2.2597330537363, 0.0, 0.90790903334828], [-2.2597330537363, 0.0, 0.90790903334828], [2.1640398006139, & +&0.0, -1.71987642346809], [-2.1640398006139, 0.0, -1.71987642346809], [0.0, 0.0, 4.30327406369168], [4.07072613060942, 0.& +&0, 1.87256914448873], [-4.07072613060942, 0.0, 1.87256914448873], [3.90572985477022, 0.0, -2.8177008310928], [-3.9057298& +&5477022, 0.0, -2.8177008310928] /), shape(axyz_pyridine_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(11) :: aelement_pyridine_xtb = (/ 'n', 'c', 'c', 'c', 'c', 'c', 'h', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(567) :: sid_pyridine_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & +&1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & +&1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & +&2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, & +&3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, & +&3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, & +&4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, & +&5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, & +&5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, & +&6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, & +&7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, & +&8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, & +&9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 1& +&0, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 1& +&1, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 1& +&1, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11 /) +real(wp), parameter, dimension(567,3) :: sxyz_pyridine_xtb = reshape(btoa*(/ [0.0, 4.187282417, -3.040136837], [0.0, -4.& +&187282417, -3.040136837], [0.0, 0.0, -7.227419254], [2.41752863, 2.41752863, -5.457665468], [-2.41752863, 2.41752863, -5& +&.457665468], [2.41752863, -2.41752863, -5.457665468], [-2.41752863, -2.41752863, -5.457665468], [0.775131445, 0.77513144& +&5, -7.081383739], [-0.775131445, 0.775131445, -7.081383739], [0.775131445, -0.775131445, -7.081383739], [-0.775131445, -& +&0.775131445, -7.081383739], [0.775131445, 4.041246902, -2.265005392], [-0.775131445, 4.041246902, -2.265005392], [0.7751& +&31445, -4.041246902, -2.265005392], [-0.775131445, -4.041246902, -2.265005392], [0.775131445, 4.041246902, -3.815268282]& +&, [-0.775131445, 4.041246902, -3.815268282], [0.775131445, -4.041246902, -3.815268282], [-0.775131445, -4.041246902, -3.& +&815268282], [2.890987916, 2.890987916, -3.944411008], [-2.890987916, 2.890987916, -3.944411008], [2.890987916, -2.890987& +&916, -3.944411008], [-2.890987916, -2.890987916, -3.944411008], [2.890987916, 0.904274171, -5.931124753], [-2.890987916,& +& 0.904274171, -5.931124753], [2.890987916, -0.904274171, -5.931124753], [-2.890987916, -0.904274171, -5.931124753], [0.9& +&04274171, 2.890987916, -5.931124753], [-0.904274171, 2.890987916, -5.931124753], [0.904274171, -2.890987916, -5.93112475& +&3], [-0.904274171, -2.890987916, -5.931124753], [1.656863573, 1.656863573, -6.510430807], [-1.656863573, 1.656863573, -6& +&.510430807], [1.656863573, -1.656863573, -6.510430807], [-1.656863573, -1.656863573, -6.510430807], [1.656863573, 3.4702& +&9397, -1.383273264], [-1.656863573, 3.47029397, -1.383273264], [1.656863573, -3.47029397, -1.383273264], [-1.656863573, & +&-3.47029397, -1.383273264], [1.656863573, 3.47029397, -4.69700041], [-1.656863573, 3.47029397, -4.69700041], [1.65686357& +&3, -3.47029397, -4.69700041], [-1.656863573, -3.47029397, -4.69700041], [3.47029397, 1.656863573, -4.69700041], [-3.4702& +&9397, 1.656863573, -4.69700041], [3.47029397, -1.656863573, -4.69700041], [-3.47029397, -1.656863573, -4.69700041], [2.0& +&03066223, 3.677099365, -3.040136837], [-2.003066223, 3.677099365, -3.040136837], [2.003066223, -3.677099365, -3.04013683& +&7], [-2.003066223, -3.677099365, -3.040136837], [2.003066223, 0.0, -6.717236203], [-2.003066223, 0.0, -6.717236203], [3.& +&677099365, 0.0, -5.04320306], [-3.677099365, 0.0, -5.04320306], [0.0, 2.003066223, -6.717236203], [0.0, -2.003066223, -6& +&.717236203], [0.0, 3.677099365, -1.037070614], [0.0, -3.677099365, -1.037070614], [0.0, 3.677099365, -5.04320306], [0.0,& +& -3.677099365, -5.04320306], [0.0, 4.231247049, 2.250178576], [0.0, -4.231247049, 2.250178576], [0.0, 0.0, 6.481425626],& +& [2.442911623, 2.442911623, 4.693090199], [-2.442911623, 2.442911623, 4.693090199], [2.442911623, -2.442911623, 4.693090& +&199], [-2.442911623, -2.442911623, 4.693090199], [0.783269986, 0.783269986, 6.333856802], [-0.783269986, 0.783269986, 6.& +&333856802], [0.783269986, -0.783269986, 6.333856802], [-0.783269986, -0.783269986, 6.333856802], [0.783269986, 4.0836782& +&26, 3.033448562], [-0.783269986, 4.083678226, 3.033448562], [0.783269986, -4.083678226, 3.033448562], [-0.783269986, -4.& +&083678226, 3.033448562], [0.783269986, 4.083678226, 1.46690859], [-0.783269986, 4.083678226, 1.46690859], [0.783269986, & +&-4.083678226, 1.46690859], [-0.783269986, -4.083678226, 1.46690859], [2.921342024, 2.921342024, 3.16394723], [-2.9213420& +&24, 2.921342024, 3.16394723], [2.921342024, -2.921342024, 3.16394723], [-2.921342024, -2.921342024, 3.16394723], [2.9213& +&42024, 0.913768654, 5.1715206], [-2.921342024, 0.913768654, 5.1715206], [2.921342024, -0.913768654, 5.1715206], [-2.9213& +&42024, -0.913768654, 5.1715206], [0.913768654, 2.921342024, 5.1715206], [-0.913768654, 2.921342024, 5.1715206], [0.91376& +&8654, -2.921342024, 5.1715206], [-0.913768654, -2.921342024, 5.1715206], [1.674259915, 1.674259915, 5.756909114], [-1.67& +&4259915, 1.674259915, 5.756909114], [1.674259915, -1.674259915, 5.756909114], [-1.674259915, -1.674259915, 5.756909114],& +& [1.674259915, 3.506730538, 3.924438492], [-1.674259915, 3.506730538, 3.924438492], [1.674259915, -3.506730538, 3.924438& +&492], [-1.674259915, -3.506730538, 3.924438492], [1.674259915, 3.506730538, 0.575918661], [-1.674259915, 3.506730538, 0.& +&575918661], [1.674259915, -3.506730538, 0.575918661], [-1.674259915, -3.506730538, 0.575918661], [3.506730538, 1.6742599& +&15, 3.924438492], [-3.506730538, 1.674259915, 3.924438492], [3.506730538, -1.674259915, 3.924438492], [-3.506730538, -1.& +&674259915, 3.924438492], [2.024097542, 3.715707299, 2.250178576], [-2.024097542, 3.715707299, 2.250178576], [2.024097542& +&, -3.715707299, 2.250178576], [-2.024097542, -3.715707299, 2.250178576], [2.024097542, 0.0, 5.965885876], [-2.024097542,& +& 0.0, 5.965885876], [3.715707299, 0.0, 4.274276118], [-3.715707299, 0.0, 4.274276118], [0.0, 2.024097542, 5.965885876], & +&[0.0, 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-1.894893389, 2.77727055], [-5.965619519, 0.904701405, 2.777270& +&55], [-5.965619519, -0.904701405, 2.77727055], [-5.965619519, 0.904701405, 0.967867739], [-5.965619519, -0.904701405, 0.& +&967867739], [-5.164465444, 2.007815862, 1.872569144], [-5.164465444, -2.007815862, 1.872569144], [-6.078541992, 1.093739& +&313, 1.872569144], [-6.078541992, -1.093739313, 1.872569144], [-5.164465444, 0.0, 3.880385006], [-6.078541992, 0.0, 2.96& +&6308458], [-6.078541992, 0.0, 0.778829831], [-4.070726131, 1.093739313, 3.880385006], [-4.070726131, -1.093739313, 3.880& +&385006], [-4.070726131, 2.007815862, 2.966308458], [-4.070726131, -2.007815862, 2.966308458], [6.192122258, 0.0, -2.8177& +&00831], [3.905729855, 0.0, -5.104093234], [5.225779124, 1.320049269, -4.1377501], [5.225779124, -1.320049269, -4.1377501& +&], [4.328976837, 0.423246982, -5.024353093], [3.482482872, 0.423246982, -5.024353093], [4.328976837, -0.423246982, -5.02& +&4353093], [3.482482872, -0.423246982, -5.024353093], [4.328976837, 2.206652262, -3.240947813], [4.328976837, -2.20665226& +&2, -3.240947813], [6.112382116, 0.423246982, -2.394453849], [6.112382116, -0.423246982, -2.394453849], [6.112382116, 0.4& +&23246982, -3.240947813], [6.112382116, -0.423246982, -3.240947813], [5.484303295, 1.57857344, -2.32393772], [5.484303295& +&, -1.57857344, -2.32393772], [5.484303295, 1.57857344, -3.311463942], [5.484303295, -1.57857344, -3.311463942], [5.48430& +&3295, 0.493763111, -4.396274271], [5.484303295, -0.493763111, -4.396274271], [4.399492966, 1.57857344, -4.396274271], [4& +&.399492966, -1.57857344, -4.396274271], [4.81043126, 0.904701405, -4.71259422], [4.81043126, -0.904701405, -4.71259422],& +& [4.81043126, 1.894893389, -3.722402236], [4.81043126, -1.894893389, -3.722402236], [5.800623244, 0.904701405, -1.912999& +&426], [5.800623244, -0.904701405, -1.912999426], [5.800623244, 0.904701405, -3.722402236], [5.800623244, -0.904701405, -& +&3.722402236], [4.999469168, 2.007815862, -2.817700831], [4.999469168, -2.007815862, -2.817700831], [5.913545716, 1.09373& +&9313, -2.817700831], [5.913545716, -1.093739313, -2.817700831], [4.999469168, 0.0, -4.825516693], [5.913545716, 0.0, -1.& +&723961518], [5.913545716, 0.0, -3.911440144], [3.905729855, 1.093739313, -4.825516693], [3.905729855, -1.093739313, -4.8& +&25516693], [3.905729855, 2.007815862, -3.911440144], [3.905729855, -2.007815862, -3.911440144], [-6.192122258, 0.0, -2.8& +&17700831], [-3.905729855, 0.0, -5.104093234], [-5.225779124, 1.320049269, -4.1377501], [-5.225779124, -1.320049269, -4.1& +&377501], [-3.482482872, 0.423246982, -5.024353093], [-4.328976837, 0.423246982, -5.024353093], [-3.482482872, -0.4232469& +&82, -5.024353093], [-4.328976837, -0.423246982, -5.024353093], [-4.328976837, 2.206652262, -3.240947813], [-4.328976837,& +& -2.206652262, -3.240947813], [-6.112382116, 0.423246982, -2.394453849], [-6.112382116, -0.423246982, -2.394453849], [-6& +&.112382116, 0.423246982, -3.240947813], [-6.112382116, -0.423246982, -3.240947813], [-5.484303295, 1.57857344, -2.323937& +&72], [-5.484303295, -1.57857344, -2.32393772], [-5.484303295, 1.57857344, -3.311463942], [-5.484303295, -1.57857344, -3.& +&311463942], [-5.484303295, 0.493763111, -4.396274271], [-5.484303295, -0.493763111, -4.396274271], [-4.399492966, 1.5785& +&7344, -4.396274271], [-4.399492966, -1.57857344, -4.396274271], [-4.81043126, 0.904701405, -4.71259422], [-4.81043126, -& +&0.904701405, -4.71259422], [-4.81043126, 1.894893389, -3.722402236], [-4.81043126, -1.894893389, -3.722402236], [-5.8006& +&23244, 0.904701405, -1.912999426], [-5.800623244, -0.904701405, -1.912999426], [-5.800623244, 0.904701405, -3.722402236]& +&, [-5.800623244, -0.904701405, -3.722402236], [-4.999469168, 2.007815862, -2.817700831], [-4.999469168, -2.007815862, -2& +&.817700831], [-5.913545716, 1.093739313, -2.817700831], [-5.913545716, -1.093739313, -2.817700831], [-4.999469168, 0.0, & +&-4.825516693], [-5.913545716, 0.0, -1.723961518], [-5.913545716, 0.0, -3.911440144], [-3.905729855, 1.093739313, -4.8255& +&16693], [-3.905729855, -1.093739313, -4.825516693], [-3.905729855, 2.007815862, -3.911440144], [-3.905729855, -2.0078158& +&62, -3.911440144] /), shape(sxyz_pyridine_xtb),order=(/2,1/)) +real(wp), parameter, dimension(567) :: sarea_pyridine_xtb = (/ 0.236199696, 0.236199696, 0.236199696, 0.604261852, 0.604& +&261852, 0.604261852, 0.604261852, 0.506654336, 0.506654336, 0.506654336, 0.506654336, 0.506654336, 0.506654336, 0.506654& +&336, 0.506654336, 0.506654336, 0.506654336, 0.506654336, 0.506654336, 0.613459747, 0.613459747, 0.613459747, 0.613459747& +&, 0.613459747, 0.613459747, 0.613459747, 0.613459747, 0.613459747, 0.613459747, 0.613459747, 0.613459747, 0.592029067, 0& +&.592029067, 0.592029067, 0.592029067, 0.592029067, 0.592029067, 0.592029067, 0.592029067, 0.592029067, 0.592029067, 0.59& +&2029067, 0.592029067, 0.592029067, 0.592029067, 0.592029067, 0.592029067, 0.598169642, 0.598169642, 0.598169642, 0.59816& +&9642, 0.598169642, 0.598169642, 0.598169642, 0.598169642, 0.598169642, 0.598169642, 0.598169642, 0.598169642, 0.59816964& +&2, 0.598169642, 0.241185721, 0.241185721, 0.241185721, 0.617017436, 0.617017436, 0.617017436, 0.617017436, 0.517349488, & +&0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.5& +&17349488, 0.517349488, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.6264& +&09493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.6045264& +&25, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425,& +& 0.604526425, 0.604526425, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.& +&610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.241185721, 0.241185721, 0.241& +&185721, 0.241185721, 0.617017436, 0.617017436, 0.617017436, 0.617017436, 0.517349488, 0.517349488, 0.517349488, 0.517349& +&488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488& +&, 0.517349488, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0& +&.626409493, 0.626409493, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.60& +&4526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.610796623, 0.610796623, 0.61079& +&6623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.61079662& +&3, 0.610796623, 0.610796623, 0.610796623, 0.241185721, 0.241185721, 0.241185721, 0.241185721, 0.617017436, 0.617017436, & +&0.617017436, 0.617017436, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.5& +&17349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.626409493, 0.626409493, 0.6264& +&09493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.604526425, 0.6045264& +&25, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425,& +& 0.604526425, 0.604526425, 0.604526425, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.& +&610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.241& +&185721, 0.241185721, 0.241185721, 0.241185721, 0.617017436, 0.617017436, 0.617017436, 0.617017436, 0.517349488, 0.517349& +&488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488& +&, 0.517349488, 0.517349488, 0.517349488, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0& +&.626409493, 0.626409493, 0.626409493, 0.626409493, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.60& +&4526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.61079& +&6623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.61079662& +&3, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.241185721, 0.241185721, 0.241185721, 0.241185721, & +&0.617017436, 0.617017436, 0.617017436, 0.617017436, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.5& +&17349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.6264& +&09493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.6264094& +&93, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425,& +& 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.& +&610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610& +&796623, 0.610796623, 0.070423299, 0.180161591, 0.180161591, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059& +&761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957& +&, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0& +&.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.17& +&8345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.070423299, 0.180161591, 0.18016& +&1591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.18290395& +&7, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, & +&0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.1& +&78345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.0704& +&23299, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.1510597& +&61, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957,& +& 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.& +&178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178& +&345189, 0.070423299, 0.070423299, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059& +&761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957& +&, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0& +&.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.17& +&8345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.070423299, 0.180161591, 0.180161591, 0.15105& +&9761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.15105976& +&1, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, & +&0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.1& +&78345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189 /) +real(wp), parameter, dimension(567) :: su_pyridine_xtb = (/ -0.003301135, -0.003301135, -0.003314809, -0.00332825, -0.00& +&332825, -0.00332825, -0.00332825, -0.003312523, -0.003312523, -0.003312523, -0.003312523, -0.003576398, -0.003576398, -0& +&.003576398, -0.003576398, -0.00323775, -0.00323775, -0.00323775, -0.00323775, -0.001075899, -0.001075899, -0.001075899, & +&-0.001075899, -0.003260696, -0.003260696, -0.003260696, -0.003260696, -0.003302916, -0.003302916, -0.003302916, -0.00330& +&2916, -0.003302769, -0.003302769, -0.003302769, -0.003302769, -0.000127013, -0.000127013, -0.000127013, -0.000127013, -0& +&.003347837, -0.003347837, -0.003347837, -0.003347837, -0.000601956, -0.000601956, -0.000601956, -0.000601956, -0.0025888& +&26, -0.002588826, -0.002588826, -0.002588826, -0.003261619, -0.003261619, -0.000585493, -0.000585493, -0.003336444, -0.0& +&03336444, -0.00381032, -0.00381032, -0.003166249, -0.003166249, -9.349e-05, -9.349e-05, 0.000167748, 0.000667886, 0.0006& +&67886, 0.000667886, 0.000667886, 0.000527396, 0.000527396, 0.000527396, 0.000527396, -8.163e-06, -8.163e-06, -8.163e-06,& +& -8.163e-06, -0.000224197, -0.000224197, -0.000224197, -0.000224197, 0.000140674, 0.000140674, 0.000140674, 0.000140674,& +& 0.001012352, 0.001012352, 0.001012352, 0.001012352, 0.000893553, 0.000893553, 0.000893553, 0.000893553, 0.001050555, 0.& +&001050555, 0.001050555, 0.001050555, 0.000203477, 0.000203477, 0.000203477, 0.000203477, -2.4849e-05, -2.4849e-05, -2.48& +&49e-05, -2.4849e-05, 0.000130289, 0.000130289, 0.000130289, 0.000130289, 7.4078e-05, 7.4078e-05, 7.4078e-05, 7.4078e-05,& +& 0.000948533, 0.000948533, 0.000153039, 0.000153039, 0.001054973, 0.001054973, 0.000336061, 0.000336061, -0.000606952, -& +&0.000606952, 0.000849003, -0.00043776, -0.00043776, 9.078e-05, 0.000851902, 0.000851902, -1.6093e-05, -1.6093e-05, 0.000& +&720015, 0.000720015, -8.9264e-05, -0.000465906, -8.9264e-05, -0.000465906, -0.00041003, -0.000903739, -0.00041003, -0.00& +&0903739, 0.000505337, 0.000505337, 0.000998378, 0.000998378, 0.000798673, 0.000798673, 0.000238602, 0.000238602, 0.00049& +&9248, 0.000499248, 0.000300297, -7.638e-06, 0.000300297, -7.638e-06, 0.000844486, 0.000844486, 0.000379522, -2.5043e-05,& +& 0.000379522, -2.5043e-05, -0.000392387, -0.000937438, -0.000392387, -0.000937438, 0.000613768, 0.000613768, 0.000347214& +&, 0.000347214, 0.000166211, -0.000734366, 0.000166211, -0.000734366, 0.0008735, 0.0008735, 0.000847574, -4.3604e-05, 0.0& +&00265135, 0.000154699, 0.000154699, -0.000173546, -0.000173546, -0.000351615, -0.000351615, 0.000849003, -0.00043776, -0& +&.00043776, 9.078e-05, 0.000851902, 0.000851902, -1.6093e-05, -1.6093e-05, 0.000720015, 0.000720015, -0.000465906, -8.926& +&4e-05, -0.000465906, -8.9264e-05, -0.000903739, -0.00041003, -0.000903739, -0.00041003, 0.000505337, 0.000505337, 0.0009& +&98378, 0.000998378, 0.000798673, 0.000798673, 0.000238602, 0.000238602, 0.000499248, 0.000499248, -7.638e-06, 0.00030029& +&7, -7.638e-06, 0.000300297, 0.000844486, 0.000844486, -2.5043e-05, 0.000379522, -2.5043e-05, 0.000379522, -0.000937438, & +&-0.000392387, -0.000937438, -0.000392387, 0.000613768, 0.000613768, 0.000347214, 0.000347214, -0.000734366, 0.000166211,& +& -0.000734366, 0.000166211, 0.0008735, 0.0008735, 0.000847574, -4.3604e-05, 0.000265135, 0.000154699, 0.000154699, -0.00& +&0173546, -0.000173546, -0.000351615, -0.000351615, 0.001267085, -0.000710048, -0.000710048, 0.000195425, 8e-09, 8e-09, 0& +&.000457257, 0.000457257, 0.000512135, 0.000512135, -0.000286245, -0.000632182, -0.000286245, -0.000632182, -0.000576431,& +& -0.000262587, -0.000576431, -0.000262587, 0.001383641, 0.001383641, 0.001064784, 0.001064784, 0.000759495, 0.000759495,& +& 0.000919515, 0.000919515, 0.000380592, 0.000380592, -0.000206762, 7.4064e-05, -0.000206762, 7.4064e-05, 7.2548e-05, 7.2& +&548e-05, 0.000511927, -0.00021539, 0.000511927, -0.00021539, -8.1529e-05, 7.5368e-05, -8.1529e-05, 7.5368e-05, 0.0007960& +&67, 0.000796067, 0.001021786, 0.001021786, 0.000286128, 0.000142825, 0.000286128, 0.000142825, 0.001063843, 0.001063843,& +& 0.00015775, 0.000336493, 0.000622623, 0.000299765, 0.000299765, -2.1826e-05, -2.1826e-05, -0.000224972, -0.000224972, 0& +&.001267085, -0.000710048, -0.000710048, 0.000195425, 8e-09, 8e-09, 0.000457257, 0.000457257, 0.000512135, 0.000512135, -& +&0.000632182, -0.000286245, -0.000632182, -0.000286245, -0.000262587, -0.000576431, -0.000262587, -0.000576431, 0.0013836& +&41, 0.001383641, 0.001064784, 0.001064784, 0.000759495, 0.000759495, 0.000919515, 0.000919515, 0.000380592, 0.000380592,& +& 7.4064e-05, -0.000206762, 7.4064e-05, -0.000206762, 7.2548e-05, 7.2548e-05, -0.00021539, 0.000511927, -0.00021539, 0.00& +&0511927, 7.5368e-05, -8.1529e-05, 7.5368e-05, -8.1529e-05, 0.000796067, 0.000796067, 0.001021786, 0.001021786, 0.0001428& +&25, 0.000286128, 0.000142825, 0.000286128, 0.001063843, 0.001063843, 0.00015775, 0.000336493, 0.000622623, 0.000299765, & +&0.000299765, -2.1826e-05, -2.1826e-05, -0.000224972, -0.000224972, 0.002505955, 0.001518071, 0.001518071, 0.001518071, 0& +&.001518071, 0.002499927, 0.002499927, 0.002499927, 0.002499927, 0.0, 0.0, 0.0, 0.0, 0.002144471, 0.002144471, 0.00214447& +&1, 0.002144471, 0.002133813, 0.002133813, 0.002133813, 0.002133813, 0.002479091, 0.002479091, 0.002479091, 0.002479091, & +&0.000362864, 0.000362864, 0.000362864, 0.000362864, 0.000367333, 0.000367333, 0.000367333, 0.000367333, 0.002489649, 0.0& +&02489649, 0.000844904, 0.000844904, 0.002488974, 0.002488974, 0.000837538, 0.000837538, 0.002482435, 0.000794982, 0.0024& +&46762, 0.002446762, 0.001777492, 0.001777492, 4.634e-06, 4.634e-06, 0.002499873, 0.002499873, 0.0024303, 0.0024303, 0.00& +&2229964, 0.002229964, 0.001098611, 0.001098611, 0.002509681, 0.002509681, 0.0010993, 0.0010993, 0.002362816, 0.002362816& +&, 0.001220908, 0.001220908, 0.002537715, 0.002537715, 0.001386861, 0.001386861, 0.000508614, 0.000508614, 0.002510336, 0& +&.002510336, 0.002465218, 0.002485065, 0.001342475, 0.000457296, 0.000457296, 9.9e-08, 9.9e-08, 0.002482435, 0.000794982,& +& 0.002446762, 0.002446762, 0.001777492, 0.001777492, 4.634e-06, 4.634e-06, 0.002499873, 0.002499873, 0.0024303, 0.002430& +&3, 0.002229964, 0.002229964, 0.001098611, 0.001098611, 0.002509681, 0.002509681, 0.0010993, 0.0010993, 0.002362816, 0.00& +&2362816, 0.001220908, 0.001220908, 0.002537715, 0.002537715, 0.001386861, 0.001386861, 0.000508614, 0.000508614, 0.00251& +&0336, 0.002510336, 0.002465218, 0.002485065, 0.001342475, 0.000457296, 0.000457296, 9.9e-08, 9.9e-08, 0.00210845, 0.0008& +&49293, 0.00173506, 0.00173506, 0.001416023, 6.7813e-05, 0.001416023, 6.7813e-05, 3.332e-06, 3.332e-06, 0.001765693, 0.00& +&1765693, 0.0020173, 0.0020173, 0.000604869, 0.000604869, 0.001759157, 0.001759157, 0.001905734, 0.001905734, 0.000951517& +&, 0.000951517, 0.00163462, 0.00163462, 0.000987267, 0.000987267, 0.000626599, 0.000626599, 0.001792861, 0.001792861, 0.0& +&003277, 0.0003277, 0.001668642, 0.001668642, 0.001916233, 0.000732225, 0.002069298, 0.000545993, 0.000545993, 4.223e-06,& +& 4.223e-06, 0.00210845, 0.000849293, 0.00173506, 0.00173506, 6.7813e-05, 0.001416023, 6.7813e-05, 0.001416023, 3.332e-06& +&, 3.332e-06, 0.001765693, 0.001765693, 0.0020173, 0.0020173, 0.000604869, 0.000604869, 0.001759157, 0.001759157, 0.00190& +&5734, 0.001905734, 0.000951517, 0.000951517, 0.00163462, 0.00163462, 0.000987267, 0.000987267, 0.000626599, 0.000626599,& +& 0.001792861, 0.001792861, 0.0003277, 0.0003277, 0.001668642, 0.001668642, 0.001916233, 0.000732225, 0.002069298, 0.0005& +&45993, 0.000545993, 4.223e-06, 4.223e-06 /) +real(wp), parameter, dimension(567) :: spot_pyridine_xtb = (/ -0.032643164, -0.032643164, -0.041647047, -0.032446269, -0& +&.032446269, -0.032446269, -0.032446269, -0.040963744, -0.040963744, -0.040963744, -0.040963744, -0.029653514, -0.0296535& +&14, -0.029653514, -0.029653514, -0.034045166, -0.034045166, -0.034045166, -0.034045166, -0.02350899, -0.02350899, -0.023& +&50899, -0.02350899, -0.030283092, -0.030283092, -0.030283092, -0.030283092, -0.038639535, -0.038639535, -0.038639535, -0& +&.038639535, -0.038157319, -0.038157319, -0.038157319, -0.038157319, -0.023137193, -0.023137193, -0.023137193, -0.0231371& +&93, -0.03404057, -0.03404057, -0.03404057, -0.03404057, -0.017870986, -0.017870986, -0.017870986, -0.017870986, -0.02745& +&2228, -0.027452228, -0.027452228, -0.027452228, -0.037416853, -0.037416853, -0.014407231, -0.014407231, -0.040760824, -0& +&.040760824, -0.026588805, -0.026588805, -0.037490021, -0.037490021, 0.000328337, 0.000328337, 0.030856526, 0.016630476, & +&0.016630476, 0.016630476, 0.016630476, 0.028595419, 0.028595419, 0.028595419, 0.028595419, 0.004706073, 0.004706073, 0.0& +&04706073, 0.004706073, -0.003931528, -0.003931528, -0.003931528, -0.003931528, 0.011363895, 0.011363895, 0.011363895, 0.& +&011363895, 0.021892396, 0.021892396, 0.021892396, 0.021892396, 0.01674275, 0.01674275, 0.01674275, 0.01674275, 0.0225574& +&63, 0.022557463, 0.022557463, 0.022557463, 0.010354262, 0.010354262, 0.010354262, 0.010354262, -0.008680941, -0.00868094& +&1, -0.008680941, -0.008680941, 0.020681285, 0.020681285, 0.020681285, 0.020681285, 0.002884972, 0.002884972, 0.002884972& +&, 0.002884972, 0.025452399, 0.025452399, 0.025894563, 0.025894563, 0.02344817, 0.02344817, 0.010799781, 0.010799781, -0.& +&01489487, -0.01489487, 0.020235882, -0.00302556, -0.00302556, 0.028038397, 0.016775822, 0.016775822, 0.006823857, 0.0068& +&23857, 0.022349805, 0.022349805, 0.002838688, -0.001412147, 0.002838688, -0.001412147, -0.003158059, -0.010420911, -0.00& +&3158059, -0.010420911, 0.022335681, 0.022335681, 0.017073278, 0.017073278, 0.012743088, 0.012743088, 0.008101154, 0.0081& +&01154, 0.023780574, 0.023780574, 0.013142438, 0.012815911, 0.013142438, 0.012815911, 0.019193911, 0.019193911, 0.0094431& +&33, 0.00285808, 0.009443133, 0.00285808, -0.000762116, -0.024746382, -0.000762116, -0.024746382, 0.021178285, 0.02117828& +&5, 0.013249572, 0.013249572, 0.005065219, -0.009399942, 0.005065219, -0.009399942, 0.015363835, 0.015363835, 0.022501547& +&, 0.026537238, 0.017783945, 0.019429391, 0.019429391, 0.006486714, 0.006486714, -0.014415408, -0.014415408, 0.020235882,& +& -0.00302556, -0.00302556, 0.028038397, 0.016775822, 0.016775822, 0.006823857, 0.006823857, 0.022349805, 0.022349805, -0& +&.001412147, 0.002838688, -0.001412147, 0.002838688, -0.010420911, -0.003158059, -0.010420911, -0.003158059, 0.022335681,& +& 0.022335681, 0.017073278, 0.017073278, 0.012743088, 0.012743088, 0.008101154, 0.008101154, 0.023780574, 0.023780574, 0.& +&012815911, 0.013142438, 0.012815911, 0.013142438, 0.019193911, 0.019193911, 0.00285808, 0.009443133, 0.00285808, 0.00944& +&3133, -0.024746382, -0.000762116, -0.024746382, -0.000762116, 0.021178285, 0.021178285, 0.013249572, 0.013249572, -0.009& +&399942, 0.005065219, -0.009399942, 0.005065219, 0.015363835, 0.015363835, 0.022501547, 0.026537238, 0.017783945, 0.01942& +&9391, 0.019429391, 0.006486714, 0.006486714, -0.014415408, -0.014415408, 0.014602386, -0.016103812, -0.016103812, -0.044& +&978515, 0.012427647, 0.012427647, -0.004557075, -0.004557075, -0.030096463, -0.030096463, -0.007857131, -0.017501112, -0& +&.007857131, -0.017501112, -0.01391446, -0.026694257, -0.01391446, -0.026694257, 0.015010807, 0.015010807, 0.013132212, 0& +&.013132212, 0.006030445, 0.006030445, 0.001658892, 0.001658892, 0.001549751, 0.001549751, -0.022027663, -0.047571686, -0& +&.022027663, -0.047571686, -0.015303946, -0.015303946, 0.000999503, -0.018161824, 0.000999503, -0.018161824, -0.010098768& +&, -0.045618419, -0.010098768, -0.045618419, 0.015214245, 0.015214245, 0.007325423, 0.007325423, -0.002822572, -0.0324247& +&12, -0.002822572, -0.032424712, 0.009630063, 0.009630063, -0.011030204, 0.022544866, 0.011237599, -0.039834042, -0.03983& +&4042, -0.007197225, -0.007197225, -0.026964693, -0.026964693, 0.014602386, -0.016103812, -0.016103812, -0.044978515, 0.0& +&12427647, 0.012427647, -0.004557075, -0.004557075, -0.030096463, -0.030096463, -0.017501112, -0.007857131, -0.017501112,& +& -0.007857131, -0.026694257, -0.01391446, -0.026694257, -0.01391446, 0.015010807, 0.015010807, 0.013132212, 0.013132212,& +& 0.006030445, 0.006030445, 0.001658892, 0.001658892, 0.001549751, 0.001549751, -0.047571686, -0.022027663, -0.047571686,& +& -0.022027663, -0.015303946, -0.015303946, -0.018161824, 0.000999503, -0.018161824, 0.000999503, -0.045618419, -0.010098& +&768, -0.045618419, -0.010098768, 0.015214245, 0.015214245, 0.007325423, 0.007325423, -0.032424712, -0.002822572, -0.0324& +&24712, -0.002822572, 0.009630063, 0.009630063, -0.011030204, 0.022544866, 0.011237599, -0.039834042, -0.039834042, -0.00& +&7197225, -0.007197225, -0.026964693, -0.026964693, 0.029206838, 0.028213897, 0.028213897, 0.028213897, 0.028213897, 0.02& +&9143433, 0.029143433, 0.029143433, 0.029143433, 0.026658741, 0.026658741, 0.026658741, 0.026658741, 0.029160985, 0.02916& +&0985, 0.029160985, 0.029160985, 0.027974688, 0.027974688, 0.027974688, 0.027974688, 0.028869138, 0.028869138, 0.02886913& +&8, 0.028869138, 0.026625759, 0.026625759, 0.026625759, 0.026625759, 0.028657326, 0.028657326, 0.028657326, 0.028657326, & +&0.029238367, 0.029238367, 0.029388535, 0.029388535, 0.028721017, 0.028721017, 0.02667727, 0.02667727, 0.024274198, 0.026& +&837956, 0.024478592, 0.024478592, 0.02632669, 0.02632669, 0.020244307, 0.020244307, 0.024477749, 0.024477749, 0.02392745& +&, 0.02392745, 0.023349115, 0.023349115, 0.022215374, 0.022215374, 0.025355173, 0.025355173, 0.024102855, 0.024102855, 0.& +&025483918, 0.025483918, 0.022793485, 0.022793485, 0.024570086, 0.024570086, 0.023195716, 0.023195716, 0.021319431, 0.021& +&319431, 0.023676958, 0.023676958, 0.025933482, 0.025031344, 0.023740543, 0.025491896, 0.025491896, 0.021475603, 0.021475& +&603, 0.024274198, 0.026837956, 0.024478592, 0.024478592, 0.02632669, 0.02632669, 0.020244307, 0.020244307, 0.024477749, & +&0.024477749, 0.02392745, 0.02392745, 0.023349115, 0.023349115, 0.022215374, 0.022215374, 0.025355173, 0.025355173, 0.024& +&102855, 0.024102855, 0.025483918, 0.025483918, 0.022793485, 0.022793485, 0.024570086, 0.024570086, 0.023195716, 0.023195& +&716, 0.021319431, 0.021319431, 0.023676958, 0.023676958, 0.025933482, 0.025031344, 0.023740543, 0.025491896, 0.025491896& +&, 0.021475603, 0.021475603, 0.014341024, -0.011366878, 0.004875874, 0.004875874, -0.005681617, -0.01824544, -0.005681617& +&, -0.01824544, 0.001603875, 0.001603875, 0.015820924, 0.015820924, 0.012462771, 0.012462771, 0.013461844, 0.013461844, 0& +&.009241427, 0.009241427, 0.005673062, 0.005673062, -0.002649377, -0.002649377, -1.9581e-05, -1.9581e-05, 0.003462422, 0.& +&003462422, 0.017084348, 0.017084348, 0.009446393, 0.009446393, 0.008513403, 0.008513403, 0.013190178, 0.013190178, 0.001& +&129289, 0.018719146, 0.009407396, -0.010232019, -0.010232019, -0.006144604, -0.006144604, 0.014341024, -0.011366878, 0.0& +&04875874, 0.004875874, -0.01824544, -0.005681617, -0.01824544, -0.005681617, 0.001603875, 0.001603875, 0.015820924, 0.01& +&5820924, 0.012462771, 0.012462771, 0.013461844, 0.013461844, 0.009241427, 0.009241427, 0.005673062, 0.005673062, -0.0026& +&49377, -0.002649377, -1.9581e-05, -1.9581e-05, 0.003462422, 0.003462422, 0.017084348, 0.017084348, 0.009446393, 0.009446& +&393, 0.008513403, 0.008513403, 0.013190178, 0.013190178, 0.001129289, 0.018719146, 0.009407396, -0.010232019, -0.0102320& +&19, -0.006144604, -0.006144604 /) diff --git a/DB/xtb/secbutanol.fh b/DB/xtb/secbutanol.fh new file mode 100644 index 0000000..8a69add --- /dev/null +++ b/DB/xtb/secbutanol.fh @@ -0,0 +1,533 @@ +!>COSMO file for secbutanol from xtb +real(wp), parameter :: area_secbutanol_xtb = 238.2851675222225, volume_secbutanol_xtb = 0, energy_secbutanol_xtb = -17.7329232887 +integer, parameter, dimension(15) :: aid_secbutanol_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15 /) +real(wp), parameter, dimension(15,3) :: axyz_secbutanol_xtb = reshape(btoa*(/ [-1.02405858072129, 2.92826273204171, -0.4& +&0667625951696], [-0.99184529295024, 0.37026541723091, 0.5452965265819], [1.31377438970076, -0.92533161160325, -0.5839104& +&9997179], [-3.43913902589154, -0.98735084291341, -0.11975322150739], [3.81184954916624, 0.33180412769386, 0.130758462532& +&96], [-0.77770321369659, 0.4288271303216, 2.61936600666274], [1.30709900803542, -2.89576469192719, 0.06197555068685], [1& +&.09649486727849, -0.97060700122815, -2.64904054773685], [-3.65673096165657, -1.11370715649416, -2.17572267507507], [-3.4& +&4345200534958, -2.90346344980039, 0.66383098502627], [-5.07473485009257, 0.02106665982309, 0.65324017323939], [4.0320064& +&1049433, 0.41371528856647, 2.18939292581111], [3.91090236815842, 2.26399008341904, -0.59734665489441], [5.41598036548095& +&, -0.7255391001097, -0.6375079670596], [-2.48044302795637, 3.76383241497958, 0.30609719522086] /), shape(axyz_secbutanol& +&_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(15) :: aelement_secbutanol_xtb = (/ 'o', 'c', 'c', 'c', 'c', 'h', 'h', 'h', 'h', & +&'h', 'h', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(728) :: sid_secbutanol_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& +&, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& +&, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& +&, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3& +&, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4& +&, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4& +&, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5& +&, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5& +&, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6& +&, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7& +&, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8& +&, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9& +&, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10& +&, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11& +&, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11& +&, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12& +&, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13& +&, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 14, 14, 14, 14, 14, 14, 14& +&, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14& +&, 14, 14, 14, 14, 14, 14, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15& +&, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15 /) +real(wp), parameter, dimension(728,3) :: sxyz_secbutanol_xtb = reshape(btoa*(/ [-4.485240225, 2.928262732, -0.40667626],& +& [-1.024058581, 6.389444376, -0.40667626], [-1.024058581, 2.928262732, 3.054505385], [-1.024058581, 2.928262732, -3.8678& +&57904], [0.974255573, 4.926576886, 1.591637894], [0.974255573, 4.926576886, -2.404990413], [-3.022372735, 4.926576886, -& +&2.404990413], [-0.383339742, 3.568981571, 2.933793335], [-1.66477742, 3.568981571, 2.933793335], [-0.383339742, 3.568981& +&571, -3.747145854], [-1.66477742, 3.568981571, -3.747145854], [-0.383339742, 2.287543893, -3.747145854], [-1.66477742, 2& +&.287543893, -3.747145854], [-0.383339742, 6.268732327, 0.23404258], [-1.66477742, 6.268732327, 0.23404258], [-0.38333974& +&2, 6.268732327, -1.047395099], [-1.66477742, 6.268732327, -1.047395099], [2.316411014, 3.568981571, 0.23404258], [-4.364& +&528175, 3.568981571, 0.23404258], [2.316411014, 3.568981571, -1.047395099], [-4.364528175, 3.568981571, -1.047395099], [& +&-4.364528175, 2.287543893, -1.047395099], [1.365614079, 5.317935391, 0.340791155], [1.365614079, 5.317935391, -1.1541436& +&74], [-3.41373124, 5.317935391, -1.154143674], [1.365614079, 3.675730146, 1.9829964], [-3.41373124, 3.675730146, 1.98299& +&64], [1.365614079, 3.675730146, -2.796348919], [-3.41373124, 3.675730146, -2.796348919], [1.365614079, 2.180795318, -2.7& +&96348919], [-3.41373124, 2.180795318, -2.796348919], [-0.276591166, 5.317935391, 1.9829964], [-1.771525995, 5.317935391,& +& 1.9829964], [-0.276591166, 5.317935391, -2.796348919], [-1.771525995, 5.317935391, -2.796348919], [0.34549456, 4.297815& +&873, 2.461847187], [-2.393611722, 4.297815873, 2.461847187], [0.34549456, 4.297815873, -3.275199706], [-2.393611722, 4.2& +&97815873, -3.275199706], [0.34549456, 1.558709591, -3.275199706], [-2.393611722, 1.558709591, -3.275199706], [0.34549456& +&, 5.796786178, 0.962876881], [-2.393611722, 5.796786178, 0.962876881], [0.34549456, 5.796786178, -1.7762294], [-2.393611& +&722, 5.796786178, -1.7762294], [1.844464866, 4.297815873, 0.962876881], [1.844464866, 4.297815873, -1.7762294], [-3.8925& +&82027, 4.297815873, -1.7762294], [0.631663521, 5.967730234, -0.40667626], [-2.679780682, 5.967730234, -0.40667626], [2.0& +&15408921, 4.583984834, -0.40667626], [-4.063526083, 4.583984834, -0.40667626], [0.631663521, 2.928262732, 2.632791242], & +&[-2.679780682, 2.928262732, 2.632791242], [0.631663521, 2.928262732, -3.446143762], [-2.679780682, 2.928262732, -3.44614& +&3762], [-4.063526083, 2.928262732, 1.249045842], [2.015408921, 2.928262732, -2.062398361], [-4.063526083, 2.928262732, -& +&2.062398361], [-1.024058581, 4.583984834, 2.632791242], [-1.024058581, 4.583984834, -3.446143762], [-1.024058581, 1.2725& +&4063, -3.446143762], [-1.024058581, 5.967730234, 1.249045842], [-1.024058581, 5.967730234, -2.062398361], [-0.991845293,& +& -3.860981632, 0.545296527], [-0.991845293, 0.370265417, 4.776543576], [-0.991845293, 0.370265417, -3.685950523], [1.451& +&06633, 2.81317704, 2.98820815], [-3.434756916, 2.81317704, 2.98820815], [1.45106633, -2.072646206, 2.98820815], [-3.4347& +&56916, 2.81317704, -1.897615096], [-0.208575307, 1.153535403, 4.628974752], [-1.775115279, 1.153535403, 4.628974752], [-& +&0.208575307, -0.413004569, 4.628974752], [-1.775115279, -0.413004569, 4.628974752], [-0.208575307, 1.153535403, -3.53838& +&1699], [-1.775115279, 1.153535403, -3.538381699], [-1.775115279, -0.413004569, -3.538381699], [-0.208575307, -3.71341280& +&9, 1.328566512], [1.929496731, 3.291607441, 1.459065181], [-3.913187317, 3.291607441, 1.459065181], [1.929496731, 1.2840& +&34071, 3.46663855], [-3.913187317, 1.284034071, 3.46663855], [1.929496731, -0.543503237, 3.46663855], [-3.913187317, -0.& +&543503237, 3.46663855], [-0.078076639, 3.291607441, 3.46663855], [-1.905613947, 3.291607441, 3.46663855], [-0.078076639,& +& -2.551076607, 3.46663855], [-1.905613947, -2.551076607, 3.46663855], [0.682414622, 2.044525333, 4.052027064], [-2.66610& +&5208, 2.044525333, 4.052027064], [0.682414622, -1.303994498, 4.052027064], [-2.666105208, -1.303994498, 4.052027064], [0& +&.682414622, 2.044525333, -2.961434011], [-2.666105208, 2.044525333, -2.961434011], [0.682414622, 3.876995955, 2.21955644& +&2], [0.682414622, -3.136465121, 2.219556442], [-4.498575831, 2.044525333, 2.219556442], [-4.707552592, 2.394362959, 0.54& +&5296527], [1.032252249, 0.370265417, 4.261003826], [-3.015942835, 0.370265417, 4.261003826], [-0.991845293, 2.394362959,& +& 4.261003826], [-0.991845293, -1.653832124, 4.261003826], [-0.991845293, 2.394362959, -3.170410773], [-0.991845293, 4.08& +&5972717, 2.569394068], [-0.991845293, -3.345441882, 2.569394068], [1.31377439, -5.156578661, -0.5839105], [1.31377439, -& +&0.925331612, 3.647336549], [1.31377439, -0.925331612, -4.815157549], [3.756686013, -3.368243235, 1.859001123], [-1.12913& +&7233, -3.368243235, 1.859001123], [3.756686013, -3.368243235, -3.026822123], [-1.129137233, -3.368243235, -3.026822123],& +& [2.097044376, -0.142061626, 3.499767726], [2.097044376, -1.708601597, 3.499767726], [0.530504404, -1.708601597, 3.49976& +&7726], [2.097044376, -0.142061626, -4.667588726], [0.530504404, -0.142061626, -4.667588726], [2.097044376, -1.708601597,& +& -4.667588726], [0.530504404, 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[4.992733383, -1.148786082, -2.844160229& +&], [5.839227348, -2.932191362, -0.214260985], [4.992733383, -2.932191362, -0.214260985], [5.839227348, -2.932191362, -1.& +&060754949], [4.992733383, -2.932191362, -1.060754949], [7.622632627, -0.302292118, -0.214260985], [7.622632627, -1.14878& +&6082, -0.214260985], [7.622632627, -0.302292118, -1.060754949], [7.622632627, -1.148786082, -1.060754949], [6.994553805,& +& -2.30411254, -0.143744856], [6.994553805, 0.85303434, -1.131271078], [6.994553805, -2.30411254, -1.131271078], [6.99455& +&3805, -1.219302212, 0.941065473], [6.994553805, -0.231775989, -2.216081407], [6.994553805, -1.219302212, -2.216081407], & +&[5.909743477, -2.30411254, 0.941065473], [5.909743477, -2.30411254, -2.216081407], [4.922217254, -2.30411254, -2.2160814& +&07], [6.320681771, 0.179162305, -2.532401356], [6.320681771, -1.630240505, -2.532401356], [6.320681771, -2.620432489, 0.& +&267193438], [6.320681771, -2.620432489, -1.542209372], [7.310873754, 0.179162305, 0.267193438], [7.310873754, -1.6302405& +&05, 0.267193438], [7.310873754, 0.179162305, -1.542209372], [7.310873754, -1.630240505, -1.542209372], [6.509719679, -2.& +&733354962, -0.637507967], [7.423796227, 0.368200213, -0.637507967], [7.423796227, -1.819278413, -0.637507967], [6.509719& +&679, -0.7255391, -2.645323829], [7.423796227, -0.7255391, 0.456231346], [7.423796227, -0.7255391, -1.73124728], [5.41598& +&0365, -1.819278413, -2.645323829], [5.415980365, -2.733354962, 0.456231346], [5.415980365, -2.733354962, -1.73124728], [& +&-4.766835431, 3.763832415, 0.306097195], [-2.480443028, 6.050224818, 0.306097195], [-2.480443028, 3.763832415, 2.5924895& +&98], [-1.160393759, 5.083881684, 1.626146464], [-3.800492297, 5.083881684, 1.626146464], [-3.800492297, 5.083881684, -1.& +&013952074], [-2.057196046, 4.187079397, 2.512749457], [-2.90369001, 4.187079397, 2.512749457], [-2.90369001, 3.340585433& +&, 2.512749457], [-2.057196046, 5.970484677, 0.729344178], [-2.90369001, 5.970484677, 0.729344178], [-2.057196046, 5.9704& +&84677, -0.117149787], [-2.90369001, 5.970484677, -0.117149787], [-4.68709529, 4.187079397, 0.729344178], [-4.68709529, 3& +&.340585433, 0.729344178], [-4.68709529, 4.187079397, -0.117149787], [-4.68709529, 3.340585433, -0.117149787], [-4.059016& +&468, 5.342405855, 0.799860307], [-4.059016468, 5.342405855, -0.187665916], [-4.059016468, 4.257595526, 1.884670635], [-4& +&.059016468, 3.270069304, 1.884670635], [-4.059016468, 4.257595526, -1.272476245], [-4.059016468, 3.270069304, -1.2724762& +&45], [-1.986679917, 5.342405855, 1.884670635], [-2.974206139, 5.342405855, 1.884670635], [-2.974206139, 5.342405855, -1.& +&272476245], [-1.575741623, 4.66853382, 2.200990584], [-3.385144433, 4.66853382, 2.200990584], [-3.385144433, 2.85913101,& +& 2.200990584], [-3.385144433, 4.66853382, -1.588796194], [-1.575741623, 5.658725804, 1.2107986], [-3.385144433, 5.658725& +&804, 1.2107986], [-1.575741623, 5.658725804, -0.59860421], [-3.385144433, 5.658725804, -0.59860421], [-4.375336417, 4.66& +&853382, 1.2107986], [-4.375336417, 2.85913101, 1.2107986], [-4.375336417, 4.66853382, -0.59860421], [-4.375336417, 2.859& +&13101, -0.59860421], [-1.386703715, 5.771648277, 0.306097195], [-3.574182341, 5.771648277, 0.306097195], [-4.48825889, 4& +&.857571728, 0.306097195], [-4.48825889, 2.670093102, 0.306097195], [-3.574182341, 3.763832415, 2.313913057], [-3.5741823& +&41, 3.763832415, -1.701718666], [-4.48825889, 3.763832415, 1.399836508], [-4.48825889, 3.763832415, -0.787642118], [-2.4& +&80443028, 4.857571728, 2.313913057], [-2.480443028, 5.771648277, 1.399836508], [-2.480443028, 5.771648277, -0.787642118]& +& /), shape(sxyz_secbutanol_xtb),order=(/2,1/)) +real(wp), parameter, dimension(728) :: sarea_secbutanol_xtb = (/ 0.161385165, 0.161385165, 0.161385165, 0.161385165, 0.4& +&12866318, 0.412866318, 0.412866318, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.3461& +&75271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.4191508& +&47, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847,& +& 0.419150847, 0.419150847, 0.419150847, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.& +&404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.408703771, 0.408703771, 0.408& +&703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.408703& +&771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.241185721, 0.241185721, 0.241185721, 0.617017436, 0.617017436& +&, 0.617017436, 0.617017436, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0& +&.517349488, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.62& +&6409493, 0.626409493, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.60452& +&6425, 0.604526425, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.61079662& +&3, 0.241185721, 0.241185721, 0.241185721, 0.617017436, 0.617017436, 0.617017436, 0.617017436, 0.517349488, 0.517349488, & +&0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.6& +&26409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.6264& +&09493, 0.626409493, 0.626409493, 0.626409493, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.6045264& +&25, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.610796623, 0.610796623, 0.610796623, 0.610796623,& +& 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.241185721, 0.241185721, 0.& +&241185721, 0.241185721, 0.617017436, 0.617017436, 0.617017436, 0.617017436, 0.617017436, 0.617017436, 0.517349488, 0.517& +&349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349& +&488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.626409493, 0.626409493& +&, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0& +&.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.604526425, 0.604526425, 0.604526425, 0.60& +&4526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.60452& +&6425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.61079662& +&3, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, & +&0.610796623, 0.610796623, 0.610796623, 0.241185721, 0.241185721, 0.241185721, 0.241185721, 0.241185721, 0.617017436, 0.6& +&17017436, 0.617017436, 0.617017436, 0.617017436, 0.617017436, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.5173& +&49488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.5173494& +&88, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493,& +& 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.& +&626409493, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604& +&526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.610796& +&623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623& +&, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.070423299, 0& +&.180161591, 0.180161591, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.18& +&2903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.17651& +&4367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.17651436& +&7, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, & +&0.070423299, 0.070423299, 0.180161591, 0.180161591, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.1& +&51059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.1829& +&03957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.1765143& +&67, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189,& +& 0.178345189, 0.070423299, 0.180161591, 0.180161591, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.& +&151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182& +&903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514& +&367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189& +&, 0.178345189, 0.178345189, 0.070423299, 0.180161591, 0.180161591, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0& +&.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.18& +&2903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.17651& +&4367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.17834518& +&9, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.070423299, 0.180161591, & +&0.180161591, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.1& +&51059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.1829& +&03957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.1765143& +&67, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189,& +& 0.178345189, 0.070423299, 0.070423299, 0.070423299, 0.180161591, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.& +&151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182& +&903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514& +&367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189& +&, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.180161591, 0.180161591, 0& +&.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.18& +&2903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.18290& +&3957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.17651436& +&7, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, & +&0.178345189, 0.070423299, 0.070423299, 0.180161591, 0.180161591, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.1& +&51059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.1829& +&03957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.1765143& +&67, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189,& +& 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.070423299, 0.070423299, 0.180161591, 0.180161591, 0.& +&180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151& +&059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903& +&957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367& +&, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0& +&.178345189, 0.070423299, 0.070423299, 0.070423299, 0.180161591, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.15& +&1059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.18290& +&3957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.17651436& +&7, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, & +&0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.1& +&78345189, 0.178345189, 0.178345189, 0.178345189 /) +real(wp), parameter, dimension(728) :: su_secbutanol_xtb = (/ -0.00656371, -0.003930433, -0.000652425, -0.009102139, -0.& +&008204601, -0.009022006, -0.003822397, -0.00666137, -0.005195114, -0.008968616, -0.008781671, -0.009848156, -0.009796267& +&, -0.004800426, -0.003442606, -0.006508079, -0.003426122, -0.000540064, -0.000210635, -0.000984142, -0.005283976, -0.000& +&229616, -0.009300607, -0.008975402, -0.005133849, -0.010172785, -0.000525987, -0.010955528, -0.004604443, -0.006008492, & +&-0.00753173, -0.004286972, -0.004611145, -0.008778279, -0.006471869, -0.007345223, -0.006145482, -0.009284245, -0.006916& +&172, -0.005091139, -0.01032954, -0.006190538, -0.005118994, -0.008621175, -0.003496517, -0.010513901, -0.010066481, -0.0& +&03632649, -0.00817527, -0.005043719, -0.01028332, -0.000459864, -0.002409914, -0.002049753, -0.01069574, -0.00828671, -0& +&.002692431, -0.006747267, -0.004404522, -0.004249202, -0.0086571, -0.010405328, -0.003287463, -0.006481506, 0.000546789,& +& 0.001056736, -0.000178534, -0.002295244, 0.002127031, 0.000542764, 2.7241e-05, 0.000813419, 0.000706875, 0.000881576, 0& +&.001086075, -0.000309955, -0.000280384, 0.000367279, 0.00014603, -0.000300255, 9.1719e-05, -1.7334e-05, 0.001198653, 0.0& +&00653816, 0.000350188, -0.000943194, 0.001317173, 0.001391423, 0.001445537, -0.000972394, 0.000354969, 0.00067569, 0.001& +&526933, 4.9155e-05, 0.000970046, 6.7278e-05, 0.000230098, 0.002252789, 0.000724004, 0.000725005, 0.000991841, -0.0001268& +&42, 0.000788517, 3.243e-06, 0.002033234, 0.001853069, 2.3747e-05, -0.000762065, -0.000588279, 9.0894e-05, 1.6907e-05, 6.& +&7007e-05, 0.000352598, -0.000367178, -0.000158815, -0.000505174, -0.00055528, -0.001079124, -0.000399984, -0.00045244, -& +&0.000273925, -3.3963e-05, 0.000240156, 0.000369568, 0.000219777, -8.47e-06, 5.5674e-05, -2.3538e-05, -0.001054816, -3.57& +&17e-05, -3.3827e-05, -0.000110312, 0.000276972, -0.001963721, -0.003710052, 0.000422805, 0.000549704, 0.000101629, -0.00& +&0222325, -0.000359126, -0.002243594, 9.269e-06, 4.847e-05, -0.000227719, 0.000304941, 0.000211965, 0.000524084, -7.13e-0& +&5, 0.000135187, 0.000346616, -3.011e-06, -0.0002314, -0.000571733, 0.000248947, -0.001870062, 7.0643e-05, -0.000341956, & +&-0.002510152, 0.000611487, 0.000428994, -0.000246172, -0.000174865, -0.000981926, -0.000472809, -0.000378917, 0.00037098& +&2, -0.000144562, 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0.01750674, 0.015039& +&28, -0.007514834, -0.024230838, -0.034750646, -0.000376405, 0.001727012, -0.011146447, -0.012050073, -0.004325171, -0.00& +&4406222, 0.006731969, 0.0036234, -0.013179689, -0.016952945, -0.00526862, -0.004602543, -0.02873508, -0.033441543, 0.002& +&028255, 0.002753676, -0.016597702, -0.020368859, -0.001758172, -0.001137213, -0.039521558, -0.055691615, 0.002970321, 0.& +&004980517, -0.030999819, -0.004532083, -0.001176306, -0.007739148, -0.008745233, -0.010924035, -0.011446195, -0.02015985& +&1, -0.000145274, -0.046463574, 0.004684849, 0.003650104, -0.025944646, 0.003482666, 0.006178143, 0.012548238, -0.0013988& +&12, 0.003198581, 0.004301224, 0.007293091, 0.011866639, 0.013351604, 0.011550107, 0.012797178, 0.004938567, 0.01353874, & +&-0.011734417, 0.008141731, -0.000112056, 0.011076304, -0.016648894, -0.004926997, 0.009403123, 0.011528659, -0.010525323& +&, 0.003022399, 0.00525995, 0.010424646, -0.003677141, 0.009690649, 0.013202533, 0.008674141, 0.00139909, 0.012873686, -0& +&.001807955, 0.007943608, -0.008762926, 0.011270437, -0.004412535, 0.008729638, -0.017690947, 0.011913747, 0.02233768, 0.& +&022772011, 0.023610489, 0.023087159, 0.01813384, 0.018659999, 0.02318461, 0.023202839, 0.022910866, 0.022726936, 0.02174& +&4934, 0.021611379, 0.021141612, 0.023273133, 0.022257889, 0.021475522, 0.020702399, 0.023238305, 0.022961888, 0.02361831& +&1, 0.023478148, 0.01827216, 0.01859502, 0.023489229, 0.02336305, 0.023410604, 0.023000781, 0.020562341, 0.020445905, 0.0& +&23461685, 0.022360521, 0.018603114, 0.022514051, 0.021969593, 0.022586898, 0.020972103, 0.022789563, 0.022896487, 0.0235& +&41453, 0.023362921, 0.020257707, 0.025207105, 0.046775672, 0.027095953, 0.032313151, 0.024578635, 0.02321707, 0.02813646& +&2, 0.029166071, 0.026363106, 0.052144166, 0.042529552, 0.038000943, 0.027047186, 0.025198551, 0.025053911, 0.023291849, & +&0.031882254, 0.022804295, 0.028706276, 0.029085308, 0.026575224, 0.02017518, 0.038012891, 0.035804117, 0.019570277, 0.03& +&1137905, 0.025601691, 0.036805269, 0.028978605, 0.029413874, 0.025007784, 0.024537778, 0.020561075, 0.034674701, 0.02808& +&7706, 0.022903268, 0.027960357, 0.027150573, 0.021907029, 0.03259918, 0.043200304, 0.02807393, 0.002407681, -0.002709243& +&, -0.011627489, 0.003078002, 0.001379912, 0.001493339, 0.000510196, 0.003430516, 0.002930396, -0.014030727, -0.002489457& +&, -0.000446435, -0.006630686, 0.001068033, 0.000665131, -0.004965698, 0.002642225, -4.5415e-05, -0.004278524, -0.0074204& +&91, 0.00372705, 0.00333041, -0.000162025, -0.003593959, 0.00375879, 0.002887945, -0.007537889, -0.017257972, 0.002176579& +&, 0.000660671, -0.002234445, -0.016108916, 0.001690749, 0.002502787, 0.000429377, 0.000663265, -0.006432473, -0.00183537& +&, 0.003980644, -0.01057183, 0.002368308, -0.033230495, -0.032095468, -0.017559751, -0.063729188, -0.01886538, -0.0675178& +&15, -0.027018787, -0.039242848, -0.026880888, -0.04033368, -0.027639918, -0.041379656, -0.012972303, -0.016361544, -0.08& +&1128852, -0.01679558, -0.082561176, -0.016764781, -0.075913865, -0.024327893, -0.038825939, -0.026933045, -0.042592986, & +&-0.022319982, -0.051269731, -0.021258776, -0.051153485, -0.022536532, -0.053698797, -0.014491878, -0.014735833, -0.10168& +&5509, -0.020370307, -0.059626444, -0.013970115, -0.020412794, -0.013906397, -0.033080668, -0.0315566, -0.033830803, 0.00& +&2820337, 0.003143428, -0.006454284, 0.003802623, -0.004734645, 0.003719622, -0.005966226, -0.002274094, -0.006856699, 0.& +&003976256, 0.001251089, 0.004059508, 0.001545206, 0.00142617, 0.003696779, 0.001479353, 0.003670923, 0.005063348, -0.004& +&62647, 0.005028465, 0.002300792, -0.000802441, 0.002130303, 0.001937316, 0.002231395, -0.001379755, -0.005304402, 0.0012& +&9223, 0.004263001, 0.004308793, -0.00128108, 0.00416368, -0.000922315, 0.004074719, 0.00506347, -0.001260558, 0.00483265& +&6, -0.0010538, 0.002056318, 0.002043394, -0.001324348, 0.001701032, 0.002223798, 0.075507149, 0.040450147, 0.051213718, & +&0.000356634, 0.078572399, 0.045967687, 0.040836129, 0.064238325, 0.058774598, 0.033169489, 0.056684657, 0.017576991, 0.0& +&45120373, 0.080827513, 0.077027742, 0.07128901, 0.065656495, 0.076641985, 0.065885902, 0.08144927, 0.077221961, 0.039080& +&904, 0.024659381, 0.041567913, 0.066735194, 0.018167415, 0.024011336, 0.074111149, 0.064126054, 0.015375217, 0.020160234& +&, 0.070181098, -0.024675958, 0.047521882, 0.082478666, 0.074551959, 0.062116393, 0.044471925, -0.006412719, 0.064887059,& +& 0.076447617, 0.063142451, 0.07420792, 0.002665917, 0.082288613, 0.053920972, 0.056510491, 0.053001137, 0.016761469 /) diff --git a/DB/xtb/secbutylbenzene.fh b/DB/xtb/secbutylbenzene.fh new file mode 100644 index 0000000..2cb3c6e --- /dev/null +++ b/DB/xtb/secbutylbenzene.fh @@ -0,0 +1,783 @@ +!>COSMO file for secbutylbenzene from xtb +real(wp), parameter :: area_secbutylbenzene_xtb = 390.0256425543858, volume_secbutylbenzene_xtb = 0, energy_secbutylbenz& +&ene_xtb = -28.5504598988 +integer, parameter, dimension(24) :: aid_secbutylbenzene_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16,& +& 17, 18, 19, 20, 21, 22, 23, 24 /) +real(wp), parameter, dimension(24,3) :: axyz_secbutylbenzene_xtb = reshape(btoa*(/ [2.00510540480543, -1.35284605440534,& +& 0.07160446167842], [3.74175036740157, 0.97968821987522, 0.01876618127278], [-0.76212413898678, -0.62140711237706, -0.00& +&30091491342], [2.67061497087751, -3.18223180784268, -2.07828637991146], [3.29085457523982, 2.79277035602641, 2.217146922& +&7877], [-1.77124992738417, 0.67115755916538, -2.07867318166736], [-2.37199309846562, -1.21149997589884, 2.00341441359562& +&], [-4.31118038734801, 1.35010181536493, -2.14334115726792], [-4.91871860649801, -0.53751040305456, 1.94808548778898], [& +&-5.89879554343721, 0.74704266493833, -0.1279760024643], [2.33327959022149, -2.3320857771027, 1.8747434372378], [3.486924& +&17249428, 1.97661500816615, -1.78487671062767], [5.70866716527661, 0.31828138670971, 0.04873746078048], [2.4332742950486& +&4, -2.27404013192612, -3.92449304397552], [4.64161909029438, -3.79659391153855, -1.92036281451523], [1.45934179589538, -& +&4.85958534971751, -2.02971279841], [4.60898092839339, 4.38651414067471, 2.15216356160352], [1.36548491530022, 3.55310761& +&220908, 2.17263523710845], [3.54415744164336, 1.82748683660251, 4.03310747624972], [-0.56106385823204, 1.16130480638912,& +& -3.66585124440254], [-1.61950856847389, -2.21073641239653, 3.63552985877811], [-5.05687062301935, 2.35448075722272, -3.& +&77273073479035], [-6.13641486124217, -1.01670565353203, 3.53143185771492], [-7.88213509980482, 1.27669142644776, -0.1780& +&5313942981] /), shape(axyz_secbutylbenzene_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(24) :: aelement_secbutylbenzene_xtb = (/ 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', & +&'c', 'c', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(1068) :: sid_secbutylbenzene_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& +&, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& +&, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3& +&, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4& +&, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5& +&, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5& +&, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6& +&, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7& +&, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7& +&, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8& +&, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9& +&, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9& +&, 9, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10,& +& 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10,& +& 10, 10, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11,& +& 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12,& +& 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13,& +& 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14,& +& 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 15, 15, 15,& +& 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15,& +& 15, 15, 15, 15, 15, 15, 15, 15, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16,& +& 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17,& +& 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 18,& +& 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18,& +& 18, 18, 18, 18, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19,& +& 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20,& +& 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 21, 21, 21, 21, 21, 21, 21,& +& 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21,& +& 21, 21, 21, 21, 21, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22,& +& 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23,& +& 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23,& +& 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24,& +& 24, 24, 24, 24, 24, 24, 24, 24, 24, 24 /) +real(wp), parameter, dimension(1068,3) :: sxyz_secbutylbenzene_xtb = reshape(btoa*(/ [2.005105405, -1.352846054, 4.30285& +&1511], [4.448017028, -3.795757677, 2.514516085], [2.788375391, -0.569576069, 4.155282687], [1.221835419, -0.569576069, 4& +&.155282687], [2.788375391, -2.13611604, 4.155282687], [1.221835419, -2.13611604, 4.155282687], [2.788375391, -5.43652428& +&, 0.854874448], [1.221835419, -5.43652428, 0.854874448], [6.088783631, -2.13611604, 0.854874448], [6.088783631, -2.13611& +&604, -0.711665524], [4.926447429, -4.274188078, 0.985373116], [-0.916236619, -4.274188078, -0.842164192], [4.926447429, & +&-2.266614708, 2.992946486], [2.918874059, -4.274188078, 2.992946486], [1.091336751, -4.274188078, 2.992946486], [3.67936& +&532, -3.02710597, 3.578335], [3.67936532, -4.859576592, 1.745864377], [0.330845489, -4.859576592, 1.745864377], [5.51183& +&5943, -3.02710597, 1.745864377], [-0.018992137, -5.068553354, 0.071604462], [5.720812704, -3.376943596, 0.071604462], [4& +&.029202947, -1.352846054, 3.787311761], [5.720812704, -1.352846054, 2.095702003], [2.005105405, -3.376943596, 3.78731176& +&1], [2.005105405, 0.671251487, -3.644102838], [2.005105405, -5.068553354, 2.095702003], [7.972997417, 0.97968822, 0.0187& +&66181], [3.741750367, 0.97968822, -4.212480868], [6.18466199, -1.463223403, 2.461677804], [6.18466199, 3.422599843, -2.4& +&24145442], [1.298838744, 3.422599843, -2.424145442], [6.18466199, -1.463223403, -2.424145442], [4.525020353, 1.762958206& +&, -4.064912045], [2.958480382, 1.762958206, -4.064912045], [4.525020353, 0.196418234, -4.064912045], [2.958480382, 0.196& +&418234, -4.064912045], [4.525020353, 5.063366446, -0.764503805], [2.958480382, 5.063366446, -0.764503805], [7.825428593,& +& 1.762958206, 0.802036167], [7.825428593, 0.196418234, 0.802036167], [7.825428593, 1.762958206, -0.764503805], [7.825428& +&593, 0.196418234, -0.764503805], [6.663092391, 3.901030244, 0.932534835], [6.663092391, -1.941653804, 0.932534835], [6.6& +&63092391, 3.901030244, -0.895002473], [0.820408344, 3.901030244, -0.895002473], [6.663092391, -1.941653804, -0.895002473& +&], [6.663092391, 1.893456874, 2.940108205], [6.663092391, 0.065919566, 2.940108205], [6.663092391, 1.893456874, -2.90257& +&5843], [6.663092391, 0.065919566, -2.902575843], [4.655519021, -1.941653804, 2.940108205], [4.655519021, 3.901030244, -2& +&.902575843], [2.827981713, 3.901030244, -2.902575843], [5.416010283, -0.694571695, 3.525496719], [5.416010283, 2.6539481& +&35, -3.487964357], [2.067490452, 2.653948135, -3.487964357], [5.416010283, -0.694571695, -3.487964357], [5.416010283, -2& +&.527042318, 1.693026097], [5.416010283, 4.486418758, -1.655493734], [2.067490452, 4.486418758, -1.655493734], [7.2484809& +&05, 2.653948135, 1.693026097], [7.248480905, -0.694571695, 1.693026097], [7.248480905, 2.653948135, -1.655493734], [7.24& +&8480905, -0.694571695, -1.655493734], [5.765847909, 4.695395519, 0.018766181], [5.765847909, -2.73601908, 0.018766181], & +&[7.457457667, 3.003785762, 0.018766181], [7.457457667, -1.044409322, 0.018766181], [5.765847909, 0.97968822, 3.734473481& +&], [5.765847909, 0.97968822, -3.696941118], [1.717652826, 0.97968822, -3.696941118], [7.457457667, 0.97968822, 2.0428637& +&23], [7.457457667, 0.97968822, -2.00533136], [3.741750367, -1.044409322, 3.734473481], [3.741750367, 3.003785762, -3.696& +&941118], [3.741750367, 4.695395519, -2.00533136], [-0.762124139, 3.609839937, -0.003009149], [-0.762124139, -4.852654162& +&, -0.003009149], [-3.205035762, -3.064318735, -2.445920772], [0.021145847, 0.161862873, 4.080669077], [-1.545394125, 3.4& +&62271113, 0.780260837], [0.021145847, -4.705085338, 0.780260837], [-1.545394125, -4.705085338, 0.780260837], [0.02114584& +&7, 3.462271113, -0.786279135], [-1.545394125, -4.705085338, -0.786279135], [-3.683466163, -3.542749136, -0.916777803], [& +&-1.675892793, 2.299934911, 2.918332875], [-1.675892793, -3.542749136, -2.924351173], [-2.436384054, 2.885323425, 1.67125& +&0766], [-2.436384054, -4.12813765, -1.677269064], 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0.008148295, 0.010768828, 0.010775839, 0.009989016, 0.006111474, 0.002937635, 0.007384609, 0.011137519, 0.009186406,& +& 0.009909667, 0.004463258, 0.011668114, 0.009165122, 0.011345765, 0.013633937, 0.009101197, 0.010252283, 0.011780908, 0.& +&010445181, 0.012029071, 0.007687044, 0.010186149, 0.010275916, 0.013440237, 0.013540462, 0.013369592, 0.013554742, 0.011& +&471347, 0.012603318, 0.011040163, 0.012669564, 0.011530512, 0.011973721, 0.011910019, 0.012320143, 0.009520424, 0.009947& +&298, 0.010203839, 0.010827452, 0.011147432, 0.011314718, 0.012665598, 0.012981343, 0.012435779, 0.013088221, 0.01179209,& +& 0.012833076, 0.01333328, 0.009973979, 0.011016213, 0.012984283, 0.013046821, 0.006714597, 0.008422945, 0.008731256, -0.& +&003330897, 0.006779616, 0.002825432, 0.004553504, 0.003709481, 0.006672553, 0.006252811, 0.006930799, 0.006563163, -0.00& +&6744406, -0.001526703, -0.004912688, -0.000404209, 0.00373276, 0.004355925, -0.001068362, -0.001448644, 0.002309744, 0.0& +&04741438, 0.00430474, 0.005984319, 0.005800808, 0.001624957, 0.004343736, 0.005984187, 0.005037269, 0.006549549, 0.00587& +&2791, 0.000729213, 0.00243432, 0.006648011, 0.005531724, 0.002024575, 0.001927614, -0.004380627, -0.000878674, 0.0029301& +&18, 0.005113476, 0.005830645, 0.006615979, 0.006208809, 0.005793104, 0.007031947, 0.006561524, 0.003494953, 0.006596283,& +& 0.0047817, 0.006443585, 0.004557706, 0.006977342, 0.00507539, 0.006847562, 0.004877996, 0.007746209, 0.007614938, 0.006& +&17978, 0.003900317, 0.005357338, 0.00585871, 0.003362307, 0.005120522, 0.002207006, 0.005615068, 0.004516424, 0.00708903& +&, 0.002903819, 0.006791911, 0.002224081, 0.007328313, 0.002864564, 0.007046316, 0.007466126, 0.002431994, 0.007688583, 0& +&.004268421, 0.005887528, 0.00534392, 0.003711167, 0.002143885, 0.005478315, 0.004957568, -0.011177186, -0.002344146, -0.& +&003025709, -0.011023492, -0.006384227, -0.004083332, -0.002025416, -0.002706455, -0.008025897, -0.011801052, -0.01000369& +&2, -0.014640632, -0.003526351, -0.00474625, -0.004699233, -0.007487457, -0.010694033, -0.002431632, -0.005590395, -0.003& +&220927, -0.008425414, -0.002197913, -0.003922515, -0.00501137, -0.011709793, -0.00816862, -0.002796473, -0.006080449, -0& +&.01666143, -0.004926056, -0.013535185, -0.007657149, -0.013457688, -0.00228616, -0.004109634, 0.003367666, 0.005960492, & +&0.003830492, 0.006613889, 0.003548567, 0.005810258, 0.00482088, 0.00667966, 0.005790952, 0.005061427, 0.004330112, 0.003& +&505675, 0.004876876, 0.000216891, 0.005519523, 0.001108338, 0.006455103, 0.002479063, 0.003037539, 0.001363617, 0.006902& +&171, 0.005947396, 0.005170407, 0.002728286, 0.007017213, 0.005098682, 0.006150714, 0.004273768, 0.00365101, 0.005459563,& +& -0.000235841, 0.003338329, 0.000402385, 0.002484653, 0.006473392, 0.003902428, 0.005101558, -0.00110986, 0.004109356, 0& +&.006663013, 0.006149707, 0.00890344, 0.000821933, 0.007672896, 0.009497934, 0.009832048, 0.008793858, 0.006617841, 0.008& +&520461, 0.005910742, 0.004286405, 0.001300075, 0.007979783, 0.010526368, 0.009636939, 0.005176714, 0.008516091, 0.010697& +&946, 0.01090555, 0.007891073, 0.005406026, 0.006672217, 0.001955129, 0.009488101, 0.004870516, 0.009356023, 0.002511108,& +& 0.00734359, 0.006046159, 0.010486273, 0.010548918, 0.005061447, 0.009142453, 0.010133763, 0.003612516, 0.011113178, 0.0& +&07560574, 0.006228379, 0.005326743, 0.00155852, 0.00364877, 0.000731867, 0.006845024, 0.001113386, 0.003427643, 0.001822& +&51, 0.004981669, 0.003511265, 0.003859484, 0.001672356, 0.001256276, -0.001603509, 0.005209779, 0.008085465, 0.006871848& +&, -0.002281946, 0.004954917, 0.004635371, 0.006677432, -4.2227e-05, -0.001551926, 0.0056398, 0.00374214, 0.002602615, -0& +&.001468798, 0.00612708, 0.002794981, 0.005785311, 0.001571272, 0.000558658, 0.002828444, 0.007677162, 0.004609648, -0.00& +&2250641, 0.00789456, 0.005262221, 0.001064851, 0.006489428, 0.000347113, 0.004850817, 0.004180368, -0.002681688, -0.0014& +&05893, 0.002244716, 0.001140799, 0.002350308, -0.002759279, 0.00260763, 0.002788769, 0.001195833, 0.001463236, -0.004049& +&28, -0.002752013, -0.000353583, 0.000397346, -0.000505483, -0.002413175, -0.002413272, -0.002079237, 0.000831928, 0.0009& +&06702, 0.002011727, 0.000340478, 0.002425828, 0.002797955, -0.003449868, 0.002412442, 0.002899184, -0.001123582, -0.0001& +&10738, -0.004902059, 0.000587574, 0.001758258, 0.001246262, -0.002432733, -0.003268148, -0.000573244, -0.000848782, 0.00& +&1379251, 0.001989023, 0.000346324, 0.003062061, -0.000789619, 0.001817022, -0.001114026, -0.0048875, 0.000806585, -0.000& +&853862, 0.001471531, -0.000650931, 0.000785142, 0.000481254, 0.001629138, -0.004021337, -0.002052257, -0.000446542, 0.00& +&0130749, -0.002939561, -0.002358883, -0.003045051, -8.2543e-05, -0.003429819, 0.001090908, 0.001846758, -0.005148191, -0& +&.002328863, -0.000162423, 0.001174465, -0.003664388, 0.000300828, -0.00051488, 0.001940343, -0.004109879, 0.000172781, -& +&0.000290222, 0.001074904, -0.004844374, -0.002344054, -0.002768201, -0.00102401, -0.001925195, 0.001718249, 0.001094246,& +& -0.001379495, 0.001234935, -0.000616044, 0.000435894, -0.006238822, -0.001615922, -0.00379689, -0.00084342, -0.00433975& +&5, -0.00434203, -0.003881075, 0.000519093, -9.2785e-05, 0.000585895, -0.00011943, -0.000492785, -0.003412772, -0.0002207& +&29, -0.003611897, -0.001223466, -0.001856945, -0.000800859, -0.002020109, -0.004944313, -0.003308179, -0.003525919, -0.0& +&02337061, -0.005488957, -0.002694209, -0.001920778, -3.7013e-05, -0.001356808, 0.000256906, -0.001548613, -0.001613681, & +&-0.006650082, 0.000486757, -0.001357925, -0.003232169, -0.00293696, -0.000268647, -0.00020549, -0.007122998 /) diff --git a/DB/xtb/tbutylbenzene.fh b/DB/xtb/tbutylbenzene.fh new file mode 100644 index 0000000..dc7a3a9 --- /dev/null +++ b/DB/xtb/tbutylbenzene.fh @@ -0,0 +1,757 @@ +!>COSMO file for tbutylbenzene from xtb +real(wp), parameter :: area_tbutylbenzene_xtb = 379.3613940334316, volume_tbutylbenzene_xtb = 0, energy_tbutylbenzene_xt& +&b = -28.5501150452 +integer, parameter, dimension(24) :: aid_tbutylbenzene_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 1& +&7, 18, 19, 20, 21, 22, 23, 24 /) +real(wp), parameter, dimension(24,3) :: axyz_tbutylbenzene_xtb = reshape(btoa*(/ [2.15007320904801, -0.02032187585876, 0& +&.0], [-0.74294098467703, -0.07153462521637, 0.0], [3.08448550995611, 1.38089769225726, 2.37632686752264], [3.08448550995& +&611, 1.38089769225726, -2.37632686752264], [3.30205691694371, -2.67930516867508, 0.0], [-2.09561852945952, 2.20884290109& +&911, 0.0], [-2.1347617642698, -2.31723788942288, 0.0], [-4.72300070848781, 2.24416003488726, 0.0], [-4.77268239964745, -& +&2.29119604558773, 0.0], [-6.0817018523901, -0.01348574180443, 0.0], [5.15550114565486, 1.41213471387903, 2.4115720562545& +&1], [2.41679129154369, 3.33782609073515, 2.42073360598366], [2.41868555318922, 0.43205502448352, 4.09248463222372], [2.4& +&1679129154369, 3.33782609073515, -2.42073360598366], [5.15550114565486, 1.41213471387903, -2.41157205625451], [2.4186855& +&5318922, 0.43205502448352, -4.09248463222372], [5.36590522707646, -2.52658825349814, 0.0], [2.74851860627187, -3.7547202& +&4548789, 1.68038246981813], [2.74851860627187, -3.75472024548789, -1.68038246981813], [-1.08750726305413, 3.997992528900& +&38, 0.0], [-1.17694192223653, -4.12955338756616, 0.0], [-5.71457951260782, 4.0430513820627, 0.0], [-5.80022938886293, -4& +&.06984799449121, 0.0], [-8.13491205841744, 0.00859497059602, 0.0] /), shape(axyz_tbutylbenzene_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(24) :: aelement_tbutylbenzene_xtb = (/ 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c& +&', 'c', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(1039) :: sid_tbutylbenzene_xtb = (/ 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & +&2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, & +&3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, & +&4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, & +&4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, & +&5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, & +&5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, & +&6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, & +&7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, & +&8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, & +&8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, & +&9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 10, 10, 10, 10, 10, 10, 10, 10, 1& +&0, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 1& +&0, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 11, 11, 11, 11, 11, 11, 11, 1& +&1, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 1& +&1, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 1& +&2, 12, 12, 12, 12, 12, 12, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 1& +&3, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 1& +&4, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 15, 15, 15, 15, 15, 15, 1& +&5, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 1& +&5, 15, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 1& +&6, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 1& +&7, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 1& +&8, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 1& +&9, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 1& +&9, 19, 19, 19, 19, 19, 19, 19, 19, 19, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 2& +&0, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 2& +&1, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 2& +&2, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 23, 23, 23, 23, 23, 23, 2& +&3, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 2& +&3, 23, 23, 23, 23, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 2& +&4, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24 /) +real(wp), parameter, dimension(1039,3) :: sxyz_tbutylbenzene_xtb = reshape(btoa*(/ [6.381320258, -0.020321876, 0.0], [2.& +&150073209, 4.210925174, 0.0], [0.475813294, -1.694581791, 3.506730538], [0.475813294, -1.694581791, -3.506730538], [2.15& +&0073209, -2.044419418, 3.715707299], [2.150073209, -2.044419418, -3.715707299], [-0.742940985, -0.071534625, 4.231247049& +&], [-0.742940985, -0.071534625, -4.231247049], [0.040329001, 0.711735361, 4.083678226], [-1.526210971, 0.711735361, 4.08& +&3678226], [0.040329001, -0.854804611, 4.083678226], [-1.526210971, -0.854804611, 4.083678226], [0.040329001, 0.711735361& +&, -4.083678226], [-1.526210971, 0.711735361, -4.083678226], [0.040329001, -0.854804611, -4.083678226], [-1.526210971, -0& +&.854804611, -4.083678226], [0.170827669, -2.992876649, 2.921342024], [0.170827669, -2.992876649, -2.921342024], [-2.4172& +&009, 1.60272529, 3.506730538], [0.931318931, -1.745794541, 3.506730538], [-2.4172009, -1.745794541, 3.506730538], [-2.41& +&72009, 1.60272529, -3.506730538], [0.931318931, -1.745794541, -3.506730538], [-2.4172009, -1.745794541, -3.506730538], [& +&-2.767038526, -0.071534625, 3.715707299], [-2.767038526, -0.071534625, -3.715707299], [-0.742940985, 1.952562916, 3.7157& +&07299], [-0.742940985, -2.095632167, 3.715707299], [-0.742940985, 1.952562916, -3.715707299], [-0.742940985, -2.09563216& +&7, -3.715707299], [7.315732559, 1.380897692, 2.376326868], [3.08448551, 5.612144742, 2.376326868], [3.08448551, 1.380897& +&692, 6.607573917], [5.527397133, 3.823809315, 4.819238491], [0.641573887, 3.823809315, 4.819238491], [5.527397133, -1.06& +&2013931, 4.819238491], [0.641573887, -1.062013931, 4.819238491], [5.527397133, 3.823809315, -0.066584755], [3.867755496,& +& 2.164167678, 6.460005093], [2.301215524, 2.164167678, 6.460005093], [3.867755496, 0.597627706, 6.460005093], [2.3012155& +&24, 0.597627706, 6.460005093], [3.867755496, 5.464575918, 3.159596853], [2.301215524, 5.464575918, 3.159596853], [3.8677& +&55496, 5.464575918, 1.593056882], [2.301215524, 5.464575918, 1.593056882], [7.168163736, 2.164167678, 3.159596853], [7.1& +&68163736, 0.597627706, 3.159596853], [7.168163736, 2.164167678, 1.593056882], [7.168163736, 0.597627706, 1.593056882], [& +&6.005827534, 4.302239716, 3.290095521], [0.163143486, 4.302239716, 3.290095521], [6.005827534, -1.540444332, 3.290095521& +&], [0.163143486, -1.540444332, 3.290095521], [6.005827534, 4.302239716, 1.462558214], [6.005827534, 2.294666346, 5.29766& +&8891], [0.163143486, 2.294666346, 5.297668891], [6.005827534, 0.467129038, 5.297668891], [0.163143486, 0.467129038, 5.29& +&7668891], [6.005827534, 2.294666346, -0.545015156], [3.998254164, 4.302239716, 5.297668891], [2.170716856, 4.302239716, & +&5.297668891], [3.998254164, -1.540444332, 5.297668891], [2.170716856, -1.540444332, 5.297668891], [3.998254164, 4.302239& +&716, -0.545015156], [4.758745425, 3.055157608, 5.883057405], [1.410225595, 3.055157608, 5.883057405], [4.758745425, -0.2& +&93362223, 5.883057405], [1.410225595, -0.293362223, 5.883057405], [4.758745425, 4.88762823, 4.050586783], [1.410225595, & +&4.88762823, 4.050586783], [4.758745425, -2.125832846, 4.050586783], [1.410225595, -2.125832846, 4.050586783], [4.7587454& +&25, 4.88762823, 0.702066952], [1.410225595, 4.88762823, 0.702066952], [6.591216048, 3.055157608, 4.050586783], [-0.42224& +&5028, 3.055157608, 4.050586783], [6.591216048, -0.293362223, 4.050586783], [-0.422245028, -0.293362223, 4.050586783], [6& +&.591216048, 3.055157608, 0.702066952], [6.591216048, -0.293362223, 0.702066952], [5.108583052, 5.096604992, 2.376326868]& +&, [1.060387968, 5.096604992, 2.376326868], [6.800192809, 3.404995234, 2.376326868], [6.800192809, -0.643199849, 2.376326& +&868], [5.108583052, 1.380897692, 6.092034167], [1.060387968, 1.380897692, 6.092034167], [6.800192809, 1.380897692, 4.400& +&424409], [-0.631221789, 1.380897692, 4.400424409], [6.800192809, 1.380897692, 0.352229326], [3.08448551, 3.404995234, 6.& +&092034167], [3.08448551, -0.643199849, 6.092034167], [3.08448551, 5.096604992, 4.400424409], [3.08448551, -2.334809607, & +&4.400424409], [3.08448551, 5.096604992, 0.352229326], [7.315732559, 1.380897692, -2.376326868], [3.08448551, 5.612144742& +&, -2.376326868], [3.08448551, 1.380897692, -6.607573917], [5.527397133, 3.823809315, 0.066584755], [5.527397133, 3.82380& +&9315, -4.819238491], [0.641573887, 3.823809315, -4.819238491], [5.527397133, -1.062013931, -4.819238491], [0.641573887, & +&-1.062013931, -4.819238491], [3.867755496, 2.164167678, -6.460005093], [2.301215524, 2.164167678, -6.460005093], [3.8677& +&55496, 0.597627706, -6.460005093], [2.301215524, 0.597627706, -6.460005093], [3.867755496, 5.464575918, -1.593056882], [& +&2.301215524, 5.464575918, -1.593056882], [3.867755496, 5.464575918, -3.159596853], [2.301215524, 5.464575918, -3.1595968& +&53], [7.168163736, 2.164167678, -1.593056882], [7.168163736, 0.597627706, -1.593056882], [7.168163736, 2.164167678, -3.1& +&59596853], [7.168163736, 0.597627706, -3.159596853], [6.005827534, 4.302239716, -1.462558214], [6.005827534, 4.302239716& +&, -3.290095521], [0.163143486, 4.302239716, -3.290095521], [6.005827534, -1.540444332, -3.290095521], [0.163143486, -1.5& +&40444332, -3.290095521], [6.005827534, 2.294666346, 0.545015156], [6.005827534, 2.294666346, -5.297668891], [0.163143486& +&, 2.294666346, -5.297668891], [6.005827534, 0.467129038, -5.297668891], [0.163143486, 0.467129038, -5.297668891], [3.998& +&254164, 4.302239716, 0.545015156], [3.998254164, 4.302239716, -5.297668891], [2.170716856, 4.302239716, -5.297668891], [& +&3.998254164, -1.540444332, -5.297668891], [2.170716856, -1.540444332, -5.297668891], [4.758745425, 3.055157608, -5.88305& +&7405], [1.410225595, 3.055157608, -5.883057405], [4.758745425, -0.293362223, -5.883057405], [1.410225595, -0.293362223, & +&-5.883057405], [4.758745425, 4.88762823, -0.702066952], [1.410225595, 4.88762823, -0.702066952], [4.758745425, 4.8876282& +&3, -4.050586783], [1.410225595, 4.88762823, -4.050586783], [4.758745425, -2.125832846, -4.050586783], [1.410225595, -2.1& +&25832846, -4.050586783], [6.591216048, 3.055157608, -0.702066952], [6.591216048, -0.293362223, -0.702066952], [6.5912160& +&48, 3.055157608, -4.050586783], [-0.422245028, 3.055157608, -4.050586783], [6.591216048, -0.293362223, -4.050586783], [-& +&0.422245028, -0.293362223, -4.050586783], [5.108583052, 5.096604992, -2.376326868], [1.060387968, 5.096604992, -2.376326& +&868], [6.800192809, 3.404995234, -2.376326868], [6.800192809, -0.643199849, -2.376326868], [5.108583052, 1.380897692, -6& +&.092034167], [1.060387968, 1.380897692, -6.092034167], [6.800192809, 1.380897692, -0.352229326], [6.800192809, 1.3808976& +&92, -4.400424409], [-0.631221789, 1.380897692, -4.400424409], [3.08448551, 3.404995234, -6.092034167], [3.08448551, -0.6& +&43199849, -6.092034167], [3.08448551, 5.096604992, -0.352229326], [3.08448551, 5.096604992, -4.400424409], [3.08448551, & +&-2.334809607, -4.400424409], [7.533303966, -2.679305169, 0.0], [3.302056917, -6.910552218, 0.0], [3.302056917, -2.679305& +&169, 4.231247049], [3.302056917, -2.679305169, -4.231247049], [5.74496854, -5.122216792, 2.442911623], [0.859145294, -5.& +&122216792, 2.442911623], [5.74496854, -5.122216792, -2.442911623], [0.859145294, -5.122216792, -2.442911623], [4.0853269& +&03, -1.896035183, 4.083678226], [2.518786931, -1.896035183, 4.083678226], [4.085326903, -3.462575155, 4.083678226], [2.5& +&18786931, -3.462575155, 4.083678226], [4.085326903, -1.896035183, -4.083678226], [2.518786931, -1.896035183, -4.08367822& +&6], [4.085326903, -3.462575155, -4.083678226], [2.518786931, -3.462575155, -4.083678226], [4.085326903, -6.762983394, 0.& +&783269986], [2.518786931, -6.762983394, 0.783269986], [4.085326903, -6.762983394, -0.783269986], [2.518786931, -6.762983& +&394, -0.783269986], [7.385735143, -1.896035183, 0.783269986], [7.385735143, -3.462575155, 0.783269986], [7.385735143, -1& +&.896035183, -0.783269986], [7.385735143, -3.462575155, -0.783269986], [6.223398941, 0.242036855, 0.913768654], [6.223398& +&941, -5.600647193, 0.913768654], [0.380714893, -5.600647193, 0.913768654], [6.223398941, 0.242036855, -0.913768654], [6.& +&223398941, -5.600647193, -0.913768654], [0.380714893, -5.600647193, 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[-0.664260281, 4.421239511, 2.206652262], [-0.664& +&260281, 4.421239511, -2.206652262], [-0.664260281, 6.20464479, 0.423246982], [-1.510754245, 6.20464479, 0.423246982], [-& +&0.664260281, 6.20464479, -0.423246982], [-1.510754245, 6.20464479, -0.423246982], [1.119144999, 4.421239511, 0.423246982& +&], [1.119144999, 4.421239511, -0.423246982], [0.491066177, 5.576565969, 0.493763111], [0.491066177, 5.576565969, -0.4937& +&63111], [0.491066177, 4.49175564, 1.57857344], [0.491066177, 4.49175564, -1.57857344], [-0.593744152, 5.576565969, 1.578& +&57344], [-1.581270374, 5.576565969, 1.57857344], [-0.593744152, 5.576565969, -1.57857344], [-1.581270374, 5.576565969, -& +&1.57857344], [-0.182805858, 4.902693934, 1.894893389], [-0.182805858, 4.902693934, -1.894893389], [-0.182805858, 5.89288& +&5918, 0.904701405], [-1.992208668, 5.892885918, 0.904701405], [-0.182805858, 5.892885918, -0.904701405], [-1.992208668, & +&5.892885918, -0.904701405], [0.807386126, 4.902693934, 0.904701405], [0.807386126, 4.902693934, -0.904701405], [0.006232& +&05, 6.005808391, 0.0], [-2.181246576, 6.005808391, 0.0], [0.920308599, 5.091731842, 0.0], [-1.087507263, 5.091731842, 2.& +&007815862], [-1.087507263, 5.091731842, -2.007815862], [-1.087507263, 6.005808391, 1.093739313], [-1.087507263, 6.005808& +&391, -1.093739313], [-1.176941922, -6.41594579, 0.0], [0.143107347, -5.449602657, 1.320049269], [0.143107347, -5.4496026& +&57, -1.320049269], [-0.75369494, -4.55280037, 2.206652262], [-0.75369494, -4.55280037, -2.206652262], [-0.75369494, -6.3& +&36205649, 0.423246982], [-1.600188905, -6.336205649, 0.423246982], [-0.75369494, -6.336205649, -0.423246982], [-1.600188& +&905, -6.336205649, -0.423246982], [0.401631518, -5.708126827, 0.493763111], [0.401631518, -5.708126827, -0.493763111], [& +&-0.683178811, -5.708126827, 1.57857344], [-1.670705034, -5.708126827, 1.57857344], [-0.683178811, -5.708126827, -1.57857& +&344], [-1.670705034, -5.708126827, -1.57857344], [-0.272240517, -5.034254793, 1.894893389], [-0.272240517, -5.034254793,& +& -1.894893389], [-0.272240517, -6.024446776, 0.904701405], [-2.081643327, -6.024446776, 0.904701405], [-0.272240517, -6.& +&024446776, -0.904701405], [-2.081643327, -6.024446776, -0.904701405], [0.717951467, -5.034254793, 0.904701405], [0.71795& +&1467, -5.034254793, -0.904701405], [-0.083202609, -6.137369249, 0.0], [-2.270681235, -6.137369249, 0.0], [0.830873939, -& +&5.223292701, 0.0], [-1.176941922, -5.223292701, 2.007815862], [-1.176941922, -5.223292701, -2.007815862], [-1.176941922,& +& -6.137369249, 1.093739313], [-1.176941922, -6.137369249, -1.093739313], [-8.000971915, 4.043051382, 0.0], [-5.714579513& +&, 6.329443785, 0.0], [-7.034628782, 5.363100651, 1.320049269], [-7.034628782, 5.363100651, -1.320049269], [-6.137826495,& +& 4.466298364, 2.206652262], [-6.137826495, 4.466298364, -2.206652262], [-5.29133253, 6.249703644, 0.423246982], [-6.1378& +&26495, 6.249703644, 0.423246982], [-5.29133253, 6.249703644, -0.423246982], [-6.137826495, 6.249703644, -0.423246982], [& +&-7.921231774, 4.466298364, 0.423246982], [-7.921231774, 4.466298364, -0.423246982], [-7.293152952, 5.621624822, 0.493763& +&111], [-7.293152952, 5.621624822, -0.493763111], [-7.293152952, 4.536814493, 1.57857344], [-7.293152952, 4.536814493, -1& +&.57857344], [-5.220816401, 5.621624822, 1.57857344], [-6.208342624, 5.621624822, 1.57857344], [-5.220816401, 5.621624822& +&, -1.57857344], [-6.208342624, 5.621624822, -1.57857344], [-6.619280918, 4.947752787, 1.894893389], [-6.619280918, 4.947& +&752787, -1.894893389], [-4.809878108, 5.937944771, 0.904701405], [-6.619280918, 5.937944771, 0.904701405], [-4.809878108& +&, 5.937944771, -0.904701405], [-6.619280918, 5.937944771, -0.904701405], [-7.609472901, 4.947752787, 0.904701405], [-7.6& +&09472901, 4.947752787, -0.904701405], [-4.620840199, 6.050867244, 0.0], [-6.808318826, 6.050867244, 0.0], [-7.722395374,& +& 5.136790695, 0.0], [-6.808318826, 4.043051382, 2.007815862], [-6.808318826, 4.043051382, -2.007815862], [-7.722395374, & +&4.043051382, 1.093739313], [-7.722395374, 4.043051382, -1.093739313], [-5.714579513, 5.136790695, 2.007815862], [-5.7145& +&79513, 5.136790695, -2.007815862], [-5.714579513, 6.050867244, 1.093739313], [-5.714579513, 6.050867244, -1.093739313], & +&[-8.086621792, -4.069847994, 0.0], [-5.800229389, -6.356240397, 0.0], [-7.120278658, -5.389897264, 1.320049269], [-7.120& +&278658, -5.389897264, -1.320049269], [-6.223476371, -4.493094977, 2.206652262], [-6.223476371, -4.493094977, -2.20665226& +&2], [-5.376982407, -6.276500256, 0.423246982], [-6.223476371, -6.276500256, 0.423246982], [-5.376982407, -6.276500256, -& +&0.423246982], [-6.223476371, -6.276500256, -0.423246982], [-8.00688165, -3.646601012, 0.423246982], [-8.00688165, -4.493& +&094977, 0.423246982], [-8.00688165, -3.646601012, -0.423246982], [-8.00688165, -4.493094977, -0.423246982], [-7.37880282& +&9, -5.648421434, 0.493763111], [-7.378802829, -5.648421434, -0.493763111], [-7.378802829, -4.563611106, 1.57857344], [-7& +&.378802829, -4.563611106, -1.57857344], [-5.306466277, -5.648421434, 1.57857344], [-6.2939925, -5.648421434, 1.57857344]& +&, [-5.306466277, -5.648421434, -1.57857344], [-6.2939925, -5.648421434, -1.57857344], [-6.704930794, -4.9745494, 1.89489& +&3389], [-6.704930794, -4.9745494, -1.894893389], [-4.895527984, -5.964741383, 0.904701405], [-6.704930794, -5.964741383,& +& 0.904701405], [-4.895527984, -5.964741383, -0.904701405], [-6.704930794, -5.964741383, -0.904701405], [-7.695122778, -4& +&.9745494, 0.904701405], [-7.695122778, -4.9745494, -0.904701405], [-4.706490076, -6.077663856, 0.0], [-6.893968702, -6.0& +&77663856, 0.0], [-7.808045251, -5.163587308, 0.0], [-6.893968702, -4.069847994, 2.007815862], [-6.893968702, -4.06984799& +&4, -2.007815862], [-7.808045251, -4.069847994, 1.093739313], [-7.808045251, -4.069847994, -1.093739313], [-5.800229389, & +&-5.163587308, 2.007815862], [-5.800229389, -5.163587308, -2.007815862], [-5.800229389, -6.077663856, 1.093739313], [-5.8& +&00229389, -6.077663856, -1.093739313], [-10.421304461, 0.008594971, 0.0], [-9.454961328, 1.32864424, 1.320049269], [-9.4& +&54961328, -1.311454299, 1.320049269], [-9.454961328, 1.32864424, -1.320049269], [-9.454961328, -1.311454299, -1.32004926& +&9], [-10.34156432, 0.431841953, 0.423246982], [-10.34156432, -0.414652012, 0.423246982], [-10.34156432, 0.431841953, -0.& +&423246982], [-10.34156432, -0.414652012, -0.423246982], [-9.713485498, 1.58716841, 0.493763111], [-9.713485498, -1.56997& +&8469, 0.493763111], [-9.713485498, 1.58716841, -0.493763111], [-9.713485498, -1.569978469, -0.493763111], [-9.713485498,& +& 0.502358082, 1.57857344], [-9.713485498, -0.485168141, 1.57857344], [-9.713485498, 0.502358082, -1.57857344], [-9.71348& +&5498, -0.485168141, -1.57857344], [-8.62867517, 1.58716841, 1.57857344], [-8.62867517, 1.58716841, -1.57857344], [-9.039& +&613463, 0.913296376, 1.894893389], [-9.039613463, -0.896106434, 1.894893389], [-9.039613463, 0.913296376, -1.894893389],& +& [-9.039613463, -0.896106434, -1.894893389], [-9.039613463, 1.903488359, 0.904701405], [-9.039613463, -1.886298418, 0.90& +&4701405], [-9.039613463, 1.903488359, -0.904701405], [-9.039613463, -1.886298418, -0.904701405], [-10.029805447, 0.91329& +&6376, 0.904701405], [-10.029805447, -0.896106434, 0.904701405], [-10.029805447, 0.913296376, -0.904701405], [-10.0298054& +&47, -0.896106434, -0.904701405], [-9.228651372, 2.016410832, 0.0], [-9.228651372, -1.999220891, 0.0], [-10.14272792, 1.1& +&02334284, 0.0], [-10.14272792, -1.085144343, 0.0], [-9.228651372, 0.008594971, 2.007815862], [-9.228651372, 0.008594971,& +& -2.007815862], [-10.14272792, 0.008594971, 1.093739313], [-10.14272792, 0.008594971, -1.093739313] /), shape(sxyz_tbuty& +&lbenzene_xtb),order=(/2,1/)) +real(wp), parameter, dimension(1039) :: sarea_tbutylbenzene_xtb = (/ 0.241185721, 0.241185721, 0.604526425, 0.604526425,& +& 0.610796623, 0.610796623, 0.241185721, 0.241185721, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.& +&517349488, 0.517349488, 0.517349488, 0.626409493, 0.626409493, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604& +&526425, 0.604526425, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.241185721, 0.241185& +&721, 0.241185721, 0.617017436, 0.617017436, 0.617017436, 0.617017436, 0.617017436, 0.517349488, 0.517349488, 0.517349488& +&, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0& +&.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.62& +&6409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.604526425, 0.604526425, 0.604526425, 0.60452& +&6425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.60452642& +&5, 0.604526425, 0.604526425, 0.604526425, 0.610796623, 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0.151059761, 0.151059761, 0.151059761, 0.& +&182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176& +&514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345& +&189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299& +&, 0.180161591, 0.180161591, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0& +&.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.17& +&6514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.17651& +&4367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.17834518& +&9, 0.178345189 /) +real(wp), parameter, dimension(1039) :: su_tbutylbenzene_xtb = (/ 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0.000747031, 0.001628065, 0.0007& +&42116, 0.001628065, 0.000742116, 0.001486309, 0.001486309, 0.001562585, 0.000788922, 0.001609625, 0.000312257, 0.0003122& +&57, 0.00157228, 0.00157228, 0.002024355, 0.001977817, 0.001977817, 3.002e-06, 3.002e-06, 0.002020047, 0.00194491, 0.0020& +&20047, 0.00194491, 0.002020059, 0.002020059, 0.001811226, 0.000837764, 0.001811226, 0.000837764, 0.000965765, 0.00096576& +&5, 0.002039513, 0.001047692, 0.002039513, 0.001047692, 9.4223e-05, 9.4223e-05, 0.002014959, 0.001090114, 8.9195e-05, 0.0& +&00400283, 0.000400283, 0.001960038, 0.001960038, 0.000465591, 0.00138184, 0.001318678, 0.001318678, 2.54e-06, 2.54e-06, & +&0.001292749, 0.001349735, 0.001292749, 0.001349735, 0.000981029, 0.000981029, 0.001340649, 0.001340649, 0.000610805, 0.0& +&00610805, 0.000520562, 0.001223998, 0.000520562, 0.001223998, 0.000679418, 0.000679418, 0.000634062, 0.001330818, 0.0006& +&34062, 0.001330818, 0.001261395, 0.001261395, 0.000678033, 0.001320147, 0.001367595, 2.51e-07, 2.51e-07, 0.000271856, 0.& +&000271856, 0.000261955, 0.000261955, 0.001278998, 0.001278998, 0.000537972, 0.00139765, 0.00133766, 0.00133766, 2.856e-0& +&6, 2.856e-06, 0.00128557, 0.001367021, 0.00128557, 0.001367021, 3.6559e-05, 0.001043845, 3.6559e-05, 0.001043845, 0.0013& +&61564, 0.001361564, 0.000658478, 0.000658478, 0.000487358, 0.001234888, 0.000487358, 0.001234888, 0.000701349, 0.0007013& +&49, 0.000581797, 0.001346556, 0.000581797, 0.001346556, 0.001292852, 0.001292852, 0.000619396, 0.001341269, 0.001394583,& +& 8.44e-07, 8.44e-07, 0.000323477, 0.000323477, 0.000251262, 0.000251262, 0.001282326, 0.001282326, 0.001279197, 0.000787& +&181, 0.000743818, 0.000787181, 0.000743818, 0.001294108, 0.001294397, 0.001294108, 0.001294397, 0.001116049, 0.001079485& +&, 0.001116049, 0.001079485, 0.001130364, 0.0011199, 0.001130364, 0.0011199, 3.6e-08, 3.6e-08, 0.000190736, 0.000169243, & +&0.000190736, 0.000169243, 0.000202179, 0.000159058, 0.000202179, 0.000159058, 0.001305415, 0.001304389, 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0.009131886, 0.009131886, 0.001543773, 0.001543773, 0.007847642, 0.005640411, 0.007847642, 0.00& +&5640411, 0.008877232, 0.008877232, 0.010073406, 0.010073406, 0.008851436, 0.008851436, 0.006533868, 0.003098354, 0.00653& +&3868, 0.003098354, 0.006318703, 0.006318703, 0.008614169, 0.003269739, 0.008614169, 0.003269739, 0.01033795, 0.01033795,& +& 0.009299894, 0.003329309, 0.010298242, 0.002826868, 0.002826868, 0.006156424, 0.006156424, 0.009170347, 0.010011528, 0.& +&010011528, 0.002576271, 0.002576271, 0.00988339, 0.008000739, 0.00988339, 0.008000739, 0.011060181, 0.011060181, 0.00817& +&525, 0.005264768, 0.00817525, 0.005264768, 0.007107554, 0.007107554, 0.01024622, 0.005699313, 0.01024622, 0.005699313, 0& +&.010235244, 0.010235244, 0.01091908, 0.005850567, 0.010169817, 0.004529454, 0.004529454, 0.008275352, 0.008275352, -0.00& +&3462939, 0.001190039, -0.000679007, -0.000679007, -0.006269195, -0.006269195, 0.00071762, 0.001206503, 0.00071762, 0.001& +&206503, -0.002139979, -0.002139979, 0.000479375, 0.000479375, -0.003291326, -0.003291326, -0.001909519, -0.000848194, -0& +&.001909519, -0.000848194, -0.002902319, -0.002902319, -0.000704864, 0.000663699, -0.000704864, 0.000663699, -0.001143044& +&, -0.001143044, -0.000189789, 0.001186127, -0.000348934, -0.006930162, -0.006930162, -0.004291243, -0.004291243, -0.0035& +&74887, -0.003574887, 0.00023469, 0.00023469, -0.002982116, 0.001738501, -0.000234953, -0.000234953, -0.005854324, -0.005& +&854324, 0.001317271, 0.001711229, 0.001317271, 0.001711229, -0.00494642, -0.001680838, -0.00494642, -0.001680838, 0.0009& +&25296, 0.000925296, -0.002838805, -0.002838805, -0.001385783, -0.00038629, -0.001385783, -0.00038629, -0.002465987, -0.0& +&02465987, -4.7704e-05, 0.001129245, -4.7704e-05, 0.001129245, -0.000697268, -0.000697268, 0.000557613, 0.001650799, 9.42& +&69e-05, -0.006472528, -0.006472528, -0.003807505, -0.003807505, -0.003134092, -0.003134092, 0.000756249, 0.000756249, -0& +&.000944949, -0.004079322, -0.00412208, -0.004079322, -0.00412208, -0.001157979, -0.001163693, -0.001157979, -0.001163693& +&, -0.002851433, -0.002882667, -0.002851433, -0.002882667, -0.003338218, -0.00335284, -0.003338218, -0.00335284, -0.00819& +&0976, -0.008190976, -0.006274284, -0.00632437, -0.006274284, -0.00632437, -0.00547156, -0.005545566, -0.00547156, -0.005& +&545566, -0.002063541, -0.002080246, -0.002063541, -0.002080246, -0.00440921, -0.004462654, -0.001612002, -0.001627638, -& +&0.00550999, -0.00550999, -0.001830937, -0.001830937 /) diff --git a/DB/xtb/tetrachloroethene.fh b/DB/xtb/tetrachloroethene.fh new file mode 100644 index 0000000..3277824 --- /dev/null +++ b/DB/xtb/tetrachloroethene.fh @@ -0,0 +1,274 @@ +!>COSMO file for tetrachloroethene from xtb +real(wp), parameter :: area_tetrachloroethene_xtb = 236.8725429709062, volume_tetrachloroethene_xtb = 0, energy_tetrachl& +&oroethene_xtb = -22.4538682666 +integer, parameter, dimension(6) :: aid_tetrachloroethene_xtb = (/ 1, 2, 3, 4, 5, 6 /) +real(wp), parameter, dimension(6,3) :: axyz_tetrachloroethene_xtb = reshape(btoa*(/ [-3.00955509417375, -2.7575019501208& +&7, 0.0], [-3.00955509417375, 2.75750195012087, 0.0], [3.00955509417375, 2.75750195012087, 0.0], [3.00955509417375, -2.75& +&750195012087, 0.0], [-1.26912597265749, 0.0, 0.0], [1.26912597265749, 0.0, 0.0] /), shape(axyz_tetrachloroethene_xtb),or& +&der=(/2,1/)) +character(len=2), parameter, dimension(6) :: aelement_tetrachloroethene_xtb = (/ 'cl', 'cl', 'cl', 'cl', 'c', 'c' /) +integer, parameter, dimension(372) :: sid_tetrachloroethene_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & +&1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & +&1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & +&2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & +&2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, & +&3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, & +&3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, & +&4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, & +&4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, & +&5, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 /) +real(wp), parameter, dimension(372,3) :: sxyz_tetrachloroethene_xtb = reshape(btoa*(/ [-7.516502423, -2.75750195, 0.0], & +&[-3.009555094, -7.264449279, 0.0], [-3.009555094, -2.75750195, 4.506947329], [-3.009555094, -2.75750195, -4.506947329], & +&[-5.611642348, -0.155414697, 2.602087254], [-0.407467841, -5.359589204, 2.602087254], [-5.611642348, -5.359589204, 2.602& +&087254], [-5.611642348, -0.155414697, -2.602087254], [-0.407467841, -5.359589204, -2.602087254], [-5.611642348, -5.35958& +&9204, -2.602087254], [-2.175248676, -1.923195532, 4.349763192], [-3.843861512, -1.923195532, 4.349763192], [-2.175248676& +&, -3.591808368, 4.349763192], [-3.843861512, -3.591808368, 4.349763192], [-2.175248676, -1.923195532, -4.349763192], [-3& +&.843861512, -1.923195532, -4.349763192], [-2.175248676, -3.591808368, -4.349763192], [-3.843861512, -3.591808368, -4.349& +&763192], [-2.175248676, -7.107265142, 0.834306418], [-3.843861512, -7.107265142, 0.834306418], [-2.175248676, -7.1072651& +&42, -0.834306418], [-3.843861512, -7.107265142, -0.834306418], [-7.359318286, -1.923195532, 0.834306418], [-7.359318286,& +& -3.591808368, 0.834306418], [-7.359318286, -1.923195532, -0.834306418], [-7.359318286, -3.591808368, -0.834306418], [-6& +&.121246394, 0.35418935, 0.97330814], [0.102136206, -5.86919325, 0.97330814], [-6.121246394, -5.86919325, 0.97330814], [-& +&6.121246394, 0.35418935, -0.97330814], [0.102136206, -5.86919325, -0.97330814], [-6.121246394, -5.86919325, -0.97330814]& +&, [-6.121246394, -1.78419381, 3.1116913], [0.102136206, -3.73081009, 3.1116913], [-6.121246394, -3.73081009, 3.1116913],& +& [-6.121246394, -1.78419381, -3.1116913], [0.102136206, -3.73081009, -3.1116913], [-6.121246394, -3.73081009, -3.1116913& +&], [-3.982863234, 0.35418935, 3.1116913], [-2.036246955, -5.86919325, 3.1116913], [-3.982863234, -5.86919325, 3.1116913]& +&, [-3.982863234, 0.35418935, -3.1116913], [-2.036246955, -5.86919325, -3.1116913], [-3.982863234, -5.86919325, -3.111691& +&3], [-1.22620348, -0.974150336, 3.735222653], [-4.792906708, -0.974150336, 3.735222653], [-1.22620348, -4.540853564, 3.7& +&35222653], [-4.792906708, -4.540853564, 3.735222653], [-1.22620348, -0.974150336, -3.735222653], [-4.792906708, -0.97415& +&0336, -3.735222653], [-1.22620348, -4.540853564, -3.735222653], [-4.792906708, -4.540853564, -3.735222653], [-1.22620348& +&, -6.492724603, 1.783351614], [-4.792906708, -6.492724603, 1.783351614], [-1.22620348, -6.492724603, -1.783351614], [-4.& +&792906708, -6.492724603, -1.783351614], [-6.744777747, -0.974150336, 1.783351614], [-6.744777747, -4.540853564, 1.783351& +&614], [-6.744777747, -0.974150336, -1.783351614], [-6.744777747, -4.540853564, -1.783351614], [-0.853571078, -6.71531790& +&7, 0.0], [-5.165539111, -6.715317907, 0.0], [-6.967371051, -0.601517933, 0.0], [-6.967371051, -4.913485967, 0.0], [-0.85& +&3571078, -2.75750195, 3.957815957], [-5.165539111, -2.75750195, 3.957815957], [-0.853571078, -2.75750195, -3.957815957],& +& [-5.165539111, -2.75750195, -3.957815957], [-6.967371051, -2.75750195, 2.155984017], [-6.967371051, -2.75750195, -2.155& +&984017], [-3.009555094, -0.601517933, 3.957815957], [-3.009555094, -4.913485967, 3.957815957], [-3.009555094, -0.6015179& +&33, -3.957815957], [-3.009555094, -4.913485967, -3.957815957], [-3.009555094, -6.715317907, 2.155984017], [-3.009555094,& +& -6.715317907, -2.155984017], [-7.516502423, 2.75750195, 0.0], [-3.009555094, 7.264449279, 0.0], [-3.009555094, 2.757501& +&95, 4.506947329], [-3.009555094, 2.75750195, -4.506947329], [-0.407467841, 5.359589204, 2.602087254], [-5.611642348, 5.3& +&59589204, 2.602087254], [-5.611642348, 0.155414697, 2.602087254], [-0.407467841, 5.359589204, -2.602087254], [-5.6116423& +&48, 5.359589204, -2.602087254], [-5.611642348, 0.155414697, -2.602087254], [-2.175248676, 3.591808368, 4.349763192], [-3& +&.843861512, 3.591808368, 4.349763192], [-2.175248676, 1.923195532, 4.349763192], [-3.843861512, 1.923195532, 4.349763192& +&], [-2.175248676, 3.591808368, -4.349763192], [-3.843861512, 3.591808368, -4.349763192], [-2.175248676, 1.923195532, -4.& +&349763192], [-3.843861512, 1.923195532, -4.349763192], [-2.175248676, 7.107265142, 0.834306418], [-3.843861512, 7.107265& +&142, 0.834306418], [-2.175248676, 7.107265142, -0.834306418], [-3.843861512, 7.107265142, -0.834306418], [-7.359318286, & +&3.591808368, 0.834306418], [-7.359318286, 1.923195532, 0.834306418], [-7.359318286, 3.591808368, -0.834306418], [-7.3593& +&18286, 1.923195532, -0.834306418], [0.102136206, 5.86919325, 0.97330814], [-6.121246394, 5.86919325, 0.97330814], [-6.12& +&1246394, -0.35418935, 0.97330814], [0.102136206, 5.86919325, -0.97330814], [-6.121246394, 5.86919325, -0.97330814], [-6.& +&121246394, -0.35418935, -0.97330814], [0.102136206, 3.73081009, 3.1116913], [-6.121246394, 3.73081009, 3.1116913], [-6.1& +&21246394, 1.78419381, 3.1116913], [0.102136206, 3.73081009, -3.1116913], [-6.121246394, 3.73081009, -3.1116913], [-6.121& +&246394, 1.78419381, -3.1116913], [-2.036246955, 5.86919325, 3.1116913], [-3.982863234, 5.86919325, 3.1116913], [-3.98286& +&3234, -0.35418935, 3.1116913], [-2.036246955, 5.86919325, -3.1116913], [-3.982863234, 5.86919325, -3.1116913], [-3.98286& +&3234, -0.35418935, -3.1116913], [-1.22620348, 4.540853564, 3.735222653], [-4.792906708, 4.540853564, 3.735222653], [-1.2& +&2620348, 0.974150336, 3.735222653], [-4.792906708, 0.974150336, 3.735222653], [-1.22620348, 4.540853564, -3.735222653], & +&[-4.792906708, 4.540853564, -3.735222653], [-1.22620348, 0.974150336, -3.735222653], [-4.792906708, 0.974150336, -3.7352& +&22653], [-1.22620348, 6.492724603, 1.783351614], [-4.792906708, 6.492724603, 1.783351614], [-1.22620348, 6.492724603, -1& +&.783351614], [-4.792906708, 6.492724603, -1.783351614], [-6.744777747, 4.540853564, 1.783351614], [-6.744777747, 0.97415& +&0336, 1.783351614], [-6.744777747, 4.540853564, -1.783351614], [-6.744777747, 0.974150336, -1.783351614], [-0.853571078,& +& 6.715317907, 0.0], [-5.165539111, 6.715317907, 0.0], [-6.967371051, 4.913485967, 0.0], [-6.967371051, 0.601517933, 0.0]& +&, [-0.853571078, 2.75750195, 3.957815957], [-5.165539111, 2.75750195, 3.957815957], [-0.853571078, 2.75750195, -3.957815& +&957], [-5.165539111, 2.75750195, -3.957815957], [-6.967371051, 2.75750195, 2.155984017], [-6.967371051, 2.75750195, -2.1& +&55984017], [-3.009555094, 4.913485967, 3.957815957], [-3.009555094, 0.601517933, 3.957815957], [-3.009555094, 4.91348596& +&7, -3.957815957], [-3.009555094, 0.601517933, -3.957815957], [-3.009555094, 6.715317907, 2.155984017], [-3.009555094, 6.& +&715317907, -2.155984017], [7.516502423, 2.75750195, 0.0], [3.009555094, 7.264449279, 0.0], [3.009555094, 2.75750195, 4.5& +&06947329], [3.009555094, 2.75750195, -4.506947329], [5.611642348, 5.359589204, 2.602087254], [0.407467841, 5.359589204, & +&2.602087254], [5.611642348, 0.155414697, 2.602087254], [5.611642348, 5.359589204, -2.602087254], [0.407467841, 5.3595892& +&04, -2.602087254], [5.611642348, 0.155414697, -2.602087254], [3.843861512, 3.591808368, 4.349763192], [2.175248676, 3.59& +&1808368, 4.349763192], [3.843861512, 1.923195532, 4.349763192], [2.175248676, 1.923195532, 4.349763192], [3.843861512, 3& +&.591808368, -4.349763192], [2.175248676, 3.591808368, -4.349763192], [3.843861512, 1.923195532, -4.349763192], [2.175248& +&676, 1.923195532, -4.349763192], [3.843861512, 7.107265142, 0.834306418], [2.175248676, 7.107265142, 0.834306418], [3.84& +&3861512, 7.107265142, -0.834306418], [2.175248676, 7.107265142, -0.834306418], [7.359318286, 3.591808368, 0.834306418], & +&[7.359318286, 1.923195532, 0.834306418], [7.359318286, 3.591808368, -0.834306418], [7.359318286, 1.923195532, -0.8343064& +&18], [6.121246394, 5.86919325, 0.97330814], [-0.102136206, 5.86919325, 0.97330814], [6.121246394, -0.35418935, 0.9733081& +&4], [6.121246394, 5.86919325, -0.97330814], [-0.102136206, 5.86919325, -0.97330814], [6.121246394, -0.35418935, -0.97330& +&814], [6.121246394, 3.73081009, 3.1116913], [-0.102136206, 3.73081009, 3.1116913], [6.121246394, 1.78419381, 3.1116913],& +& [6.121246394, 3.73081009, -3.1116913], [-0.102136206, 3.73081009, -3.1116913], [6.121246394, 1.78419381, -3.1116913], [& +&3.982863234, 5.86919325, 3.1116913], [2.036246955, 5.86919325, 3.1116913], [3.982863234, -0.35418935, 3.1116913], [3.982& +&863234, 5.86919325, -3.1116913], [2.036246955, 5.86919325, -3.1116913], [3.982863234, -0.35418935, -3.1116913], [4.79290& +&6708, 4.540853564, 3.735222653], [1.22620348, 4.540853564, 3.735222653], [4.792906708, 0.974150336, 3.735222653], [1.226& +&20348, 0.974150336, 3.735222653], [4.792906708, 4.540853564, -3.735222653], [1.22620348, 4.540853564, -3.735222653], [4.& +&792906708, 0.974150336, -3.735222653], [1.22620348, 0.974150336, -3.735222653], [4.792906708, 6.492724603, 1.783351614],& +& [1.22620348, 6.492724603, 1.783351614], [4.792906708, 6.492724603, -1.783351614], [1.22620348, 6.492724603, -1.78335161& +&4], [6.744777747, 4.540853564, 1.783351614], [6.744777747, 0.974150336, 1.783351614], [6.744777747, 4.540853564, -1.7833& +&51614], [6.744777747, 0.974150336, -1.783351614], [5.165539111, 6.715317907, 0.0], [0.853571078, 6.715317907, 0.0], [6.9& +&67371051, 4.913485967, 0.0], [6.967371051, 0.601517933, 0.0], [5.165539111, 2.75750195, 3.957815957], [0.853571078, 2.75& +&750195, 3.957815957], [5.165539111, 2.75750195, -3.957815957], [0.853571078, 2.75750195, -3.957815957], [6.967371051, 2.& +&75750195, 2.155984017], [6.967371051, 2.75750195, -2.155984017], [3.009555094, 4.913485967, 3.957815957], [3.009555094, & +&0.601517933, 3.957815957], [3.009555094, 4.913485967, -3.957815957], [3.009555094, 0.601517933, -3.957815957], [3.009555& +&094, 6.715317907, 2.155984017], [3.009555094, 6.715317907, -2.155984017], [7.516502423, -2.75750195, 0.0], [3.009555094,& +& -7.264449279, 0.0], [3.009555094, -2.75750195, 4.506947329], [3.009555094, -2.75750195, -4.506947329], [5.611642348, -0& +&.155414697, 2.602087254], [5.611642348, -5.359589204, 2.602087254], [0.407467841, -5.359589204, 2.602087254], [5.6116423& +&48, -0.155414697, -2.602087254], [5.611642348, -5.359589204, -2.602087254], [0.407467841, -5.359589204, -2.602087254], [& +&3.843861512, -1.923195532, 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3.1116913], [-0.102136206, -3.73081009, 3.1116913], [6.121246394, -1.78419381, -3.1116913], & +&[6.121246394, -3.73081009, -3.1116913], [-0.102136206, -3.73081009, -3.1116913], [3.982863234, 0.35418935, 3.1116913], [& +&3.982863234, -5.86919325, 3.1116913], [2.036246955, -5.86919325, 3.1116913], [3.982863234, 0.35418935, -3.1116913], [3.9& +&82863234, -5.86919325, -3.1116913], [2.036246955, -5.86919325, -3.1116913], [4.792906708, -0.974150336, 3.735222653], [1& +&.22620348, -0.974150336, 3.735222653], [4.792906708, -4.540853564, 3.735222653], [1.22620348, -4.540853564, 3.735222653]& +&, [4.792906708, -0.974150336, -3.735222653], [1.22620348, -0.974150336, -3.735222653], [4.792906708, -4.540853564, -3.73& +&5222653], [1.22620348, -4.540853564, -3.735222653], [4.792906708, -6.492724603, 1.783351614], [1.22620348, -6.492724603,& +& 1.783351614], [4.792906708, -6.492724603, -1.783351614], [1.22620348, -6.492724603, -1.783351614], [6.744777747, -0.974& +&150336, 1.783351614], [6.744777747, -4.540853564, 1.783351614], [6.744777747, -0.974150336, -1.783351614], [6.744777747,& +& -4.540853564, -1.783351614], [5.165539111, -6.715317907, 0.0], [0.853571078, -6.715317907, 0.0], [6.967371051, -0.60151& +&7933, 0.0], [6.967371051, -4.913485967, 0.0], [5.165539111, -2.75750195, 3.957815957], [0.853571078, -2.75750195, 3.9578& +&15957], [5.165539111, -2.75750195, -3.957815957], [0.853571078, -2.75750195, -3.957815957], [6.967371051, -2.75750195, 2& +&.155984017], [6.967371051, -2.75750195, -2.155984017], [3.009555094, -0.601517933, 3.957815957], [3.009555094, -4.913485& +&967, 3.957815957], [3.009555094, -0.601517933, -3.957815957], [3.009555094, -4.913485967, -3.957815957], [3.009555094, -& +&6.715317907, 2.155984017], [3.009555094, -6.715317907, -2.155984017], [-1.269125973, 0.0, 4.231247049], [-1.269125973, 0& +&.0, -4.231247049], [-0.485855987, 0.783269986, 4.083678226], [-2.052395959, 0.783269986, 4.083678226], [-0.485855987, -0& +&.783269986, 4.083678226], [-2.052395959, -0.783269986, 4.083678226], [-0.485855987, 0.783269986, -4.083678226], [-2.0523& +&95959, 0.783269986, -4.083678226], [-0.485855987, -0.783269986, -4.083678226], [-2.052395959, -0.783269986, -4.083678226& +&], [-4.190467996, 0.913768654, 2.921342024], [-4.190467996, -0.913768654, 2.921342024], [-4.190467996, 0.913768654, -2.9& +&21342024], [-4.190467996, -0.913768654, -2.921342024], [-0.355357319, 2.921342024, 2.921342024], [-0.355357319, -2.92134& +&2024, 2.921342024], [-0.355357319, 2.921342024, -2.921342024], [-0.355357319, -2.921342024, -2.921342024], [0.405133943,& +& 1.674259915, 3.506730538], [-2.943385888, 1.674259915, 3.506730538], [0.405133943, -1.674259915, 3.506730538], [-2.9433& +&85888, -1.674259915, 3.506730538], [0.405133943, 1.674259915, -3.506730538], [-2.943385888, 1.674259915, -3.506730538], & +&[0.405133943, -1.674259915, -3.506730538], [-2.943385888, -1.674259915, -3.506730538], [0.754971569, 0.0, 3.715707299], & +&[-3.293223514, 0.0, 3.715707299], [0.754971569, 0.0, -3.715707299], [-3.293223514, 0.0, -3.715707299], [-1.269125973, 2.& +&024097542, 3.715707299], [-1.269125973, -2.024097542, 3.715707299], [-1.269125973, 2.024097542, -3.715707299], [-1.26912& +&5973, -2.024097542, -3.715707299], [1.269125973, 0.0, 4.231247049], [1.269125973, 0.0, -4.231247049], [2.052395959, 0.78& +&3269986, 4.083678226], [0.485855987, 0.783269986, 4.083678226], [2.052395959, -0.783269986, 4.083678226], [0.485855987, & +&-0.783269986, 4.083678226], [2.052395959, 0.783269986, -4.083678226], [0.485855987, 0.783269986, -4.083678226], [2.05239& +&5959, -0.783269986, -4.083678226], [0.485855987, -0.783269986, -4.083678226], [4.190467996, 0.913768654, 2.921342024], [& +&4.190467996, -0.913768654, 2.921342024], [4.190467996, 0.913768654, -2.921342024], [4.190467996, -0.913768654, -2.921342& +&024], [0.355357319, 2.921342024, 2.921342024], [0.355357319, -2.921342024, 2.921342024], [0.355357319, 2.921342024, -2.9& +&21342024], [0.355357319, -2.921342024, -2.921342024], [2.943385888, 1.674259915, 3.506730538], [-0.405133943, 1.67425991& +&5, 3.506730538], [2.943385888, -1.674259915, 3.506730538], [-0.405133943, -1.674259915, 3.506730538], [2.943385888, 1.67& +&4259915, -3.506730538], [-0.405133943, 1.674259915, -3.506730538], [2.943385888, -1.674259915, -3.506730538], [-0.405133& +&943, -1.674259915, -3.506730538], [3.293223514, 0.0, 3.715707299], [-0.754971569, 0.0, 3.715707299], [3.293223514, 0.0, & +&-3.715707299], [-0.754971569, 0.0, -3.715707299], [1.269125973, 2.024097542, 3.715707299], [1.269125973, -2.024097542, 3& +&.715707299], [1.269125973, 2.024097542, -3.715707299], [1.269125973, -2.024097542, -3.715707299] /), shape(sxyz_tetrachl& +&oroethene_xtb),order=(/2,1/)) +real(wp), parameter, dimension(372) :: sarea_tetrachloroethene_xtb = (/ 0.273640133, 0.273640133, 0.273640133, 0.2736401& +&33, 0.700044481, 0.700044481, 0.700044481, 0.700044481, 0.700044481, 0.700044481, 0.586965023, 0.586965023, 0.586965023,& +& 0.586965023, 0.586965023, 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0.700044481, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.5869650& +&23, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023, 0.586965023,& +& 0.586965023, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.& +&710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710700351, 0.710& +&700351, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872& +&655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.685872655, 0.692986583, 0.692986583& +&, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0& +&.692986583, 0.692986583, 0.692986583, 0.692986583, 0.692986583, 0.241185721, 0.241185721, 0.517349488, 0.517349488, 0.51& +&7349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.626409493, 0.626409493, 0.626409493, 0.62640& +&9493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.60452642& +&5, 0.604526425, 0.604526425, 0.604526425, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, & +&0.610796623, 0.610796623, 0.241185721, 0.241185721, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.5& +&17349488, 0.517349488, 0.517349488, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.6264& +&09493, 0.626409493, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.6045264& +&25, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623 /) +real(wp), parameter, dimension(372) :: su_tetrachloroethene_xtb = (/ -0.00053356, -0.000544138, 6.919e-06, 6.919e-06, 4.& +&7273e-05, -0.000113681, -0.000564208, 4.7273e-05, -0.000113681, -0.000564208, 0.000312296, 6.3279e-05, -3.3929e-05, -0.0& +&00331803, 0.000312296, 6.3279e-05, -3.3929e-05, -0.000331803, -0.000513221, -0.000596825, -0.000513221, -0.000596825, -0& +&.000476085, -0.000560143, -0.000476085, -0.000560143, -6.9485e-05, -0.000167339, -0.000641547, -6.9485e-05, -0.000167339& +&, -0.000641547, -0.000265398, 0.000401869, -0.000550093, -0.000265398, 0.000401869, -0.000550093, 1.7952e-05, -0.0004701& +&95, -0.000512658, 1.7952e-05, -0.000470195, -0.000512658, 6.8155e-05, 0.000115143, -6.8633e-05, -0.000496836, 6.8155e-05& +&, 0.000115143, -6.8633e-05, -0.000496836, -0.000460081, -0.000604982, -0.000460081, -0.000604982, -0.000260142, -0.00059& +&3326, -0.000260142, -0.000593326, -0.000470228, -0.000709031, -0.000284855, -0.000558193, 0.000443373, -0.000309062, 0.0& +&00443373, -0.000309062, -0.000555091, -0.000555091, 0.000178985, -0.000465186, 0.000178985, -0.000465186, -0.000509776, & +&-0.000509776, -0.00053356, -0.000544138, 6.919e-06, 6.919e-06, -0.000113681, -0.000564208, 4.7273e-05, -0.000113681, -0.& +&000564208, 4.7273e-05, -3.3929e-05, -0.000331803, 0.000312296, 6.3279e-05, -3.3929e-05, -0.000331803, 0.000312296, 6.327& +&9e-05, -0.000513221, -0.000596825, -0.000513221, -0.000596825, -0.000560143, -0.000476085, -0.000560143, -0.000476085, -& +&0.000167339, -0.000641547, -6.9485e-05, -0.000167339, -0.000641547, -6.9485e-05, 0.000401869, -0.000550093, -0.000265398& +&, 0.000401869, -0.000550093, -0.000265398, -0.000470195, -0.000512658, 1.7952e-05, -0.000470195, -0.000512658, 1.7952e-0& +&5, -6.8633e-05, -0.000496836, 6.8155e-05, 0.000115143, -6.8633e-05, -0.000496836, 6.8155e-05, 0.000115143, -0.000460081,& +& -0.000604982, -0.000460081, -0.000604982, -0.000593326, -0.000260142, -0.000593326, -0.000260142, -0.000470228, -0.0007& +&09031, -0.000558193, -0.000284855, 0.000443373, -0.000309062, 0.000443373, -0.000309062, -0.000555091, -0.000555091, -0.& +&000465186, 0.000178985, -0.000465186, 0.000178985, -0.000509776, -0.000509776, -0.00053356, -0.000544138, 6.919e-06, 6.9& +&19e-06, -0.000564208, -0.000113681, 4.7273e-05, -0.000564208, -0.000113681, 4.7273e-05, -0.000331803, -3.3929e-05, 6.327& +&9e-05, 0.000312296, -0.000331803, -3.3929e-05, 6.3279e-05, 0.000312296, -0.000596825, -0.000513221, -0.000596825, -0.000& +&513221, -0.000560143, -0.000476085, -0.000560143, -0.000476085, -0.000641547, -0.000167339, -6.9485e-05, -0.000641547, -& +&0.000167339, -6.9485e-05, -0.000550093, 0.000401869, -0.000265398, -0.000550093, 0.000401869, -0.000265398, -0.000512658& +&, -0.000470195, 1.7952e-05, -0.000512658, -0.000470195, 1.7952e-05, -0.000496836, -6.8633e-05, 0.000115143, 6.8155e-05, & +&-0.000496836, -6.8633e-05, 0.000115143, 6.8155e-05, -0.000604982, -0.000460081, -0.000604982, -0.000460081, -0.000593326& +&, -0.000260142, -0.000593326, -0.000260142, -0.000709031, -0.000470228, -0.000558193, -0.000284855, -0.000309062, 0.0004& +&43373, -0.000309062, 0.000443373, -0.000555091, -0.000555091, -0.000465186, 0.000178985, -0.000465186, 0.000178985, -0.0& +&00509776, -0.000509776, -0.00053356, -0.000544138, 6.919e-06, 6.919e-06, 4.7273e-05, -0.000564208, -0.000113681, 4.7273e& +&-05, -0.000564208, -0.000113681, 6.3279e-05, 0.000312296, -0.000331803, -3.3929e-05, 6.3279e-05, 0.000312296, -0.0003318& +&03, -3.3929e-05, -0.000596825, -0.000513221, -0.000596825, -0.000513221, -0.000476085, -0.000560143, -0.000476085, -0.00& +&0560143, -6.9485e-05, -0.000641547, -0.000167339, -6.9485e-05, -0.000641547, -0.000167339, -0.000265398, -0.000550093, 0& +&.000401869, -0.000265398, -0.000550093, 0.000401869, 1.7952e-05, -0.000512658, -0.000470195, 1.7952e-05, -0.000512658, -& +&0.000470195, 0.000115143, 6.8155e-05, -0.000496836, -6.8633e-05, 0.000115143, 6.8155e-05, -0.000496836, -6.8633e-05, -0.& +&000604982, -0.000460081, -0.000604982, -0.000460081, -0.000260142, -0.000593326, -0.000260142, -0.000593326, -0.00070903& +&1, -0.000470228, -0.000284855, -0.000558193, -0.000309062, 0.000443373, -0.000309062, 0.000443373, -0.000555091, -0.0005& +&55091, 0.000178985, -0.000465186, 0.000178985, -0.000465186, -0.000509776, -0.000509776, 0.002613876, 0.002613876, 0.002& +&545826, 0.002478428, 0.002545826, 0.002478428, 0.002545826, 0.002478428, 0.002545826, 0.002478428, 2.574e-06, 2.574e-06,& +& 2.574e-06, 2.574e-06, 0.000705693, 0.000705693, 0.000705693, 0.000705693, 0.001913136, 7.726e-06, 0.001913136, 7.726e-0& +&6, 0.001913136, 7.726e-06, 0.001913136, 7.726e-06, 0.000801389, 0.002174598, 0.000801389, 0.002174598, 0.001864214, 0.00& +&1864214, 0.001864214, 0.001864214, 0.002613876, 0.002613876, 0.002478428, 0.002545826, 0.002478428, 0.002545826, 0.00247& +&8428, 0.002545826, 0.002478428, 0.002545826, 2.574e-06, 2.574e-06, 2.574e-06, 2.574e-06, 0.000705693, 0.000705693, 0.000& +&705693, 0.000705693, 7.726e-06, 0.001913136, 7.726e-06, 0.001913136, 7.726e-06, 0.001913136, 7.726e-06, 0.001913136, 0.0& +&02174598, 0.000801389, 0.002174598, 0.000801389, 0.001864214, 0.001864214, 0.001864214, 0.001864214 /) +real(wp), parameter, dimension(372) :: spot_tetrachloroethene_xtb = (/ -0.003987166, -0.004478158, 0.006507117, 0.006507& +&117, 0.002466965, 0.001686018, -0.004097194, 0.002466965, 0.001686018, -0.004097194, 0.013785577, 0.006341828, 0.0059986& +&36, 0.001854804, 0.013785577, 0.006341828, 0.005998636, 0.001854804, -0.003758207, -0.004799092, -0.003758207, -0.004799& +&092, -0.003152292, -0.004432903, -0.003152292, -0.004432903, -0.000781899, -0.001396801, -0.005276235, -0.000781899, -0.& +&001396801, -0.005276235, -0.000257108, 0.011351221, -0.002691397, -0.000257108, 0.011351221, -0.002691397, 0.012106899, & +&-0.000837435, -0.002946872, 0.012106899, -0.000837435, -0.002946872, 0.02991059, 0.005117934, 0.004446989, -0.001785868,& +& 0.02991059, 0.005117934, 0.004446989, -0.001785868, -0.002070923, -0.004732159, -0.002070923, -0.004732159, -0.00134931& +&7, -0.004531721, -0.001349317, -0.004531721, -0.002814135, -0.005362685, -0.002066607, -0.00518817, 0.015440282, 0.00060& +&2983, 0.015440282, 0.000602983, -0.003038214, -0.003038214, 0.016039721, 0.000278482, 0.016039721, 0.000278482, -0.00350& +&1434, -0.003501434, -0.003987166, -0.004478158, 0.006507117, 0.006507117, 0.001686018, -0.004097194, 0.002466965, 0.0016& +&86018, -0.004097194, 0.002466965, 0.005998636, 0.001854804, 0.013785577, 0.006341828, 0.005998636, 0.001854804, 0.013785& +&577, 0.006341828, -0.003758207, -0.004799092, -0.003758207, -0.004799092, -0.004432903, -0.003152292, -0.004432903, -0.0& +&03152292, -0.001396801, -0.005276235, -0.000781899, -0.001396801, -0.005276235, -0.000781899, 0.011351221, -0.002691397,& +& -0.000257108, 0.011351221, -0.002691397, -0.000257108, -0.000837435, -0.002946872, 0.012106899, -0.000837435, -0.002946& +&872, 0.012106899, 0.004446989, -0.001785868, 0.02991059, 0.005117934, 0.004446989, -0.001785868, 0.02991059, 0.005117934& +&, -0.002070923, -0.004732159, -0.002070923, -0.004732159, -0.004531721, -0.001349317, -0.004531721, -0.001349317, -0.002& +&814135, -0.005362685, -0.00518817, -0.002066607, 0.015440282, 0.000602983, 0.015440282, 0.000602983, -0.003038214, -0.00& +&3038214, 0.000278482, 0.016039721, 0.000278482, 0.016039721, -0.003501434, -0.003501434, -0.003987166, -0.004478158, 0.0& +&06507117, 0.006507117, -0.004097194, 0.001686018, 0.002466965, -0.004097194, 0.001686018, 0.002466965, 0.001854804, 0.00& +&5998636, 0.006341828, 0.013785577, 0.001854804, 0.005998636, 0.006341828, 0.013785577, -0.004799092, -0.003758207, -0.00& +&4799092, -0.003758207, -0.004432903, -0.003152292, -0.004432903, -0.003152292, -0.005276235, -0.001396801, -0.000781899,& +& -0.005276235, -0.001396801, -0.000781899, -0.002691397, 0.011351221, -0.000257108, -0.002691397, 0.011351221, -0.000257& +&108, -0.002946872, -0.000837435, 0.012106899, -0.002946872, -0.000837435, 0.012106899, -0.001785868, 0.004446989, 0.0051& +&17934, 0.02991059, -0.001785868, 0.004446989, 0.005117934, 0.02991059, -0.004732159, -0.002070923, -0.004732159, -0.0020& +&70923, -0.004531721, -0.001349317, -0.004531721, -0.001349317, -0.005362685, -0.002814135, -0.00518817, -0.002066607, 0.& +&000602983, 0.015440282, 0.000602983, 0.015440282, -0.003038214, -0.003038214, 0.000278482, 0.016039721, 0.000278482, 0.0& +&16039721, -0.003501434, -0.003501434, -0.003987166, -0.004478158, 0.006507117, 0.006507117, 0.002466965, -0.004097194, 0& +&.001686018, 0.002466965, -0.004097194, 0.001686018, 0.006341828, 0.013785577, 0.001854804, 0.005998636, 0.006341828, 0.0& +&13785577, 0.001854804, 0.005998636, -0.004799092, -0.003758207, -0.004799092, -0.003758207, -0.003152292, -0.004432903, & +&-0.003152292, -0.004432903, -0.000781899, -0.005276235, -0.001396801, -0.000781899, -0.005276235, -0.001396801, -0.00025& +&7108, -0.002691397, 0.011351221, -0.000257108, -0.002691397, 0.011351221, 0.012106899, -0.002946872, -0.000837435, 0.012& +&106899, -0.002946872, -0.000837435, 0.005117934, 0.02991059, -0.001785868, 0.004446989, 0.005117934, 0.02991059, -0.0017& +&85868, 0.004446989, -0.004732159, -0.002070923, -0.004732159, -0.002070923, -0.001349317, -0.004531721, -0.001349317, -0& +&.004531721, -0.005362685, -0.002814135, -0.002066607, -0.00518817, 0.000602983, 0.015440282, 0.000602983, 0.015440282, -& +&0.003038214, -0.003038214, 0.016039721, 0.000278482, 0.016039721, 0.000278482, -0.003501434, -0.003501434, 0.025610319, & +&0.025610319, 0.028669032, 0.021409398, 0.028669032, 0.021409398, 0.028669032, 0.021409398, 0.028669032, 0.021409398, 0.0& +&08900432, 0.008900432, 0.008900432, 0.008900432, 0.020678437, 0.020678437, 0.020678437, 0.020678437, 0.030667769, 0.0136& +&61827, 0.030667769, 0.013661827, 0.030667769, 0.013661827, 0.030667769, 0.013661827, 0.035848196, 0.015936429, 0.0358481& +&96, 0.015936429, 0.021548364, 0.021548364, 0.021548364, 0.021548364, 0.025610319, 0.025610319, 0.021409398, 0.028669032,& +& 0.021409398, 0.028669032, 0.021409398, 0.028669032, 0.021409398, 0.028669032, 0.008900432, 0.008900432, 0.008900432, 0.& +&008900432, 0.020678437, 0.020678437, 0.020678437, 0.020678437, 0.013661827, 0.030667769, 0.013661827, 0.030667769, 0.013& +&661827, 0.030667769, 0.013661827, 0.030667769, 0.015936429, 0.035848196, 0.015936429, 0.035848196, 0.021548364, 0.021548& +&364, 0.021548364, 0.021548364 /) diff --git a/DB/xtb/tetrahydrofuran.fh b/DB/xtb/tetrahydrofuran.fh new file mode 100644 index 0000000..1a8b862 --- /dev/null +++ b/DB/xtb/tetrahydrofuran.fh @@ -0,0 +1,468 @@ +!>COSMO file for tetrahydrofuran from xtb +real(wp), parameter :: area_tetrahydrofuran_xtb = 220.7922729132737, volume_tetrahydrofuran_xtb = 0, energy_tetrahydrofu& +&ran_xtb = -16.7135503243 +integer, parameter, dimension(13) :: aid_tetrahydrofuran_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13 /) +real(wp), parameter, dimension(13,3) :: axyz_tetrahydrofuran_xtb = reshape(btoa*(/ [0.0, 0.0, 2.82871777451476], [-1.399& +&04305696901, -0.37218664127369, -1.41776141869454], [1.39904305696901, 0.37218664127369, -1.41776141869454], [-2.1985916& +&6087566, 0.38875526639969, 1.24392297717234], [2.19859166087566, -0.38875526639969, 1.24392297717234], [-2.5037670761918& +&2, 0.59013019485035, -2.87530063556802], [-1.5992984478089, -2.41797043304725, -1.67744034882985], [2.50376707619182, -0& +&.59013019485035, -2.87530063556802], [1.5992984478089, 2.41797043304725, -1.67744034882985], [-2.73915129133781, 2.39517& +&833794643, 1.31735984832421], [-3.75759930822755, -0.74863007094421, 1.99462287858714], [2.73915129133781, -2.3951783379& +&4643, 1.31735984832421], [3.75759930822755, 0.74863007094421, 1.99462287858714] /), shape(axyz_tetrahydrofuran_xtb),orde& +&r=(/2,1/)) +character(len=2), parameter, dimension(13) :: aelement_tetrahydrofuran_xtb = (/ 'o', 'c', 'c', 'c', 'c', 'h', 'h', 'h', & +&'h', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(639) :: sid_tetrahydrofuran_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& +& 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,& +& 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,& +& 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3,& +& 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4,& +& 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4,& +& 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5,& +& 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5,& +& 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6,& +& 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7,& +& 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8,& +& 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9,& +& 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10& +&, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11& +&, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11& +&, 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12& +&, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13& +&, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13 /) +real(wp), parameter, dimension(639,3) :: sxyz_tetrahydrofuran_xtb = reshape(btoa*(/ [0.0, 3.461181644, 2.828717775], [0.& +&0, -3.461181644, 2.828717775], [0.0, 0.0, 6.289899419], [1.998314154, 1.998314154, 4.827031928], [-1.998314154, 1.998314& +&154, 4.827031928], [1.998314154, -1.998314154, 4.827031928], [-1.998314154, -1.998314154, 4.827031928], [0.640718839, 0.& +&640718839, 6.169187369], [-0.640718839, 0.640718839, 6.169187369], [0.640718839, -0.640718839, 6.169187369], [-0.6407188& +&39, -0.640718839, 6.169187369], [0.640718839, 3.340469595, 3.469436614], [-0.640718839, 3.340469595, 3.469436614], [0.64& +&0718839, -3.340469595, 3.469436614], [-0.640718839, -3.340469595, 3.469436614], [0.640718839, 3.340469595, 2.187998935],& +& [-0.640718839, 3.340469595, 2.187998935], [0.640718839, -3.340469595, 2.187998935], [-0.640718839, -3.340469595, 2.1879& +&98935], [2.389672659, 2.389672659, 3.576185189], [-2.389672659, -2.389672659, 3.576185189], [2.389672659, 0.747467414, 5& +&.218390434], [-2.389672659, 0.747467414, 5.218390434], [2.389672659, -0.747467414, 5.218390434], [-2.389672659, -0.74746& +&7414, 5.218390434], [0.747467414, 2.389672659, 5.218390434], [-0.747467414, 2.389672659, 5.218390434], [0.747467414, -2.& +&389672659, 5.218390434], [-0.747467414, -2.389672659, 5.218390434], [1.369553141, 1.369553141, 5.697241221], [-1.3695531& +&41, 1.369553141, 5.697241221], [1.369553141, -1.369553141, 5.697241221], [-1.369553141, -1.369553141, 5.697241221], [1.3& +&69553141, 2.868523446, 4.198270915], [-1.369553141, 2.868523446, 4.198270915], [1.369553141, -2.868523446, 4.198270915],& +& [-1.369553141, -2.868523446, 4.198270915], [2.868523446, 1.369553141, 4.198270915], [-2.868523446, -1.369553141, 4.1982& +&70915], [1.655722102, 3.039467502, 2.828717775], [-1.655722102, -3.039467502, 2.828717775], [1.655722102, 0.0, 5.8681852& +&77], [-1.655722102, 0.0, 5.868185277], [0.0, 1.655722102, 5.868185277], [0.0, -1.655722102, 5.868185277], [0.0, 3.039467& +&502, 4.484439876], [0.0, -3.039467502, 4.484439876], [-5.630290106, -0.372186641, -1.417761419], [-1.399043057, 3.859060& +&408, -1.417761419], [-1.399043057, -4.603433691, -1.417761419], [-1.399043057, -0.372186641, -5.649008468], [-3.84195468& +&, -2.815098264, 1.025150204], [-3.84195468, 2.070724982, -3.860673042], [1.043868566, -2.815098264, -3.860673042], [-3.8& +&4195468, -2.815098264, -3.860673042], [-0.615773071, 0.411083345, -5.501439644], [-2.182313043, 0.411083345, -5.50143964& +&4], [-0.615773071, -1.155456627, -5.501439644], [-2.182313043, -1.155456627, -5.501439644], [-0.615773071, 3.711491585, & +&-0.634491433], [-2.182313043, 3.711491585, -0.634491433], [-0.615773071, -4.455864867, -0.634491433], [-2.182313043, -4.& +&455864867, -0.634491433], [-0.615773071, 3.711491585, -2.201031405], [-2.182313043, 3.711491585, -2.201031405], [-0.6157& +&73071, -4.455864867, -2.201031405], [-2.182313043, -4.455864867, -2.201031405], [-5.482721283, 0.411083345, -0.634491433& +&], [-5.482721283, -1.155456627, -0.634491433], [-5.482721283, 0.411083345, -2.201031405], [-5.482721283, -1.155456627, -& +&2.201031405], [-4.320385081, 2.549155383, -0.503992765], [-4.320385081, -3.293528665, -0.503992765], [-4.320385081, 2.54& +&9155383, -2.331530073], [1.522298967, -3.293528665, -2.331530073], [-4.320385081, -3.293528665, -2.331530073], [-4.32038& +&5081, 0.541582013, -4.339103443], [-4.320385081, -1.285955295, -4.339103443], [-0.485274403, -3.293528665, 1.503580605],& +& [-2.312811711, -3.293528665, 1.503580605], [-0.485274403, 2.549155383, -4.339103443], [-2.312811711, 2.549155383, -4.33& +&9103443], [-0.485274403, -3.293528665, -4.339103443], [-2.312811711, -3.293528665, -4.339103443], [0.275216858, 1.302073& +&274, -4.924491957], [-3.073302972, 1.302073274, -4.924491957], [0.275216858, -2.046446557, -4.924491957], [-3.073302972,& +& -2.046446557, -4.924491957], [0.275216858, -3.878917179, 0.256498497], [-3.073302972, -3.878917179, 0.256498497], [-3.0& +&73302972, 3.134543897, -3.092021334], [0.275216858, -3.878917179, -3.092021334], [-3.073302972, -3.878917179, -3.0920213& +&34], [-4.905773595, -2.046446557, 0.256498497], [-4.905773595, 1.302073274, -3.092021334], [-4.905773595, -2.046446557, & +&-3.092021334], [-3.423140599, 3.343520658, -1.417761419], [0.625054485, -4.087893941, -1.417761419], [-3.423140599, -4.0& +&87893941, -1.417761419], [-5.114750356, 1.6519109, -1.417761419], [-5.114750356, -2.396284183, -1.417761419], [0.6250544& +&85, -0.372186641, -5.133468718], [-3.423140599, -0.372186641, -5.133468718], [-5.114750356, -0.372186641, -3.44185896], & +&[-1.399043057, 1.6519109, -5.133468718], [-1.399043057, -2.396284183, -5.133468718], [-1.399043057, -4.087893941, 0.6063& +&36123], [-1.399043057, 3.343520658, -3.44185896], [-1.399043057, -4.087893941, -3.44185896], [5.630290106, 0.372186641, & +&-1.417761419], [1.399043057, 4.603433691, -1.417761419], [1.399043057, -3.859060408, -1.417761419], [1.399043057, 0.3721& +&86641, -5.649008468], [3.84195468, 2.815098264, 1.025150204], [3.84195468, 2.815098264, -3.860673042], [-1.043868566, 2.& +&815098264, -3.860673042], [3.84195468, -2.070724982, -3.860673042], [2.182313043, 1.155456627, -5.501439644], [0.6157730& +&71, 1.155456627, -5.501439644], [2.182313043, -0.411083345, -5.501439644], [0.615773071, -0.411083345, -5.501439644], [2& +&.182313043, 4.455864867, -0.634491433], [0.615773071, 4.455864867, -0.634491433], [2.182313043, -3.711491585, -0.6344914& +&33], [0.615773071, -3.711491585, -0.634491433], [2.182313043, 4.455864867, -2.201031405], [0.615773071, 4.455864867, -2.& +&201031405], [2.182313043, -3.711491585, -2.201031405], [0.615773071, -3.711491585, -2.201031405], [5.482721283, 1.155456& +&627, -0.634491433], [5.482721283, -0.411083345, -0.634491433], [5.482721283, 1.155456627, -2.201031405], [5.482721283, -& +&0.411083345, -2.201031405], [4.320385081, 3.293528665, -0.503992765], [4.320385081, -2.549155383, -0.503992765], [4.3203& +&85081, 3.293528665, -2.331530073], [-1.522298967, 3.293528665, -2.331530073], [4.320385081, -2.549155383, -2.331530073],& +& [4.320385081, 1.285955295, -4.339103443], [4.320385081, -0.541582013, -4.339103443], [2.312811711, 3.293528665, 1.50358& +&0605], [0.485274403, 3.293528665, 1.503580605], [2.312811711, 3.293528665, -4.339103443], [0.485274403, 3.293528665, -4.& +&339103443], [2.312811711, -2.549155383, -4.339103443], [0.485274403, -2.549155383, -4.339103443], [3.073302972, 2.046446& +&557, -4.924491957], [-0.275216858, 2.046446557, -4.924491957], [3.073302972, -1.302073274, -4.924491957], [-0.275216858,& +& -1.302073274, -4.924491957], [3.073302972, 3.878917179, 0.256498497], [-0.275216858, 3.878917179, 0.256498497], [3.0733& +&02972, 3.878917179, -3.092021334], [-0.275216858, 3.878917179, -3.092021334], [3.073302972, -3.134543897, -3.092021334],& +& [4.905773595, 2.046446557, 0.256498497], [4.905773595, 2.046446557, -3.092021334], [4.905773595, -1.302073274, -3.09202& +&1334], [3.423140599, 4.087893941, -1.417761419], [-0.625054485, 4.087893941, -1.417761419], [3.423140599, -3.343520658, & +&-1.417761419], [5.114750356, 2.396284183, -1.417761419], [5.114750356, -1.6519109, -1.417761419], [3.423140599, 0.372186& +&641, -5.133468718], [-0.625054485, 0.372186641, -5.133468718], [5.114750356, 0.372186641, -3.44185896], [1.399043057, 2.& +&396284183, -5.133468718], [1.399043057, -1.6519109, -5.133468718], [1.399043057, 4.087893941, 0.606336123], [1.399043057& +&, 4.087893941, -3.44185896], [1.399043057, -3.343520658, -3.44185896], [-6.42983871, 0.388755266, 1.243922977], [-2.1985& +&91661, 4.620002316, 1.243922977], [-2.198591661, -3.842491783, 1.243922977], [-2.198591661, 0.388755266, 5.475170027], [& +&0.244319962, 2.831666889, 3.6868346], [-4.641503284, 2.831666889, 3.6868346], [-4.641503284, -2.054156357, 3.6868346], [& +&-4.641503284, 2.831666889, -1.198988646], [-4.641503284, -2.054156357, -1.198988646], [-1.415321675, 1.172025252, 5.3276& +&01203], [-2.981861647, 1.172025252, 5.327601203], [-1.415321675, -0.394514719, 5.327601203], [-2.981861647, -0.394514719& +&, 5.327601203], [-1.415321675, 4.472433492, 2.027192963], [-2.981861647, 4.472433492, 2.027192963], [-1.415321675, -3.69& +&4922959, 2.027192963], [-2.981861647, -3.694922959, 2.027192963], [-1.415321675, 4.472433492, 0.460652991], [-2.98186164& +&7, 4.472433492, 0.460652991], [-1.415321675, -3.694922959, 0.460652991], [-2.981861647, -3.694922959, 0.460652991], [-6.& +&282269887, 1.172025252, 2.027192963], [-6.282269887, -0.394514719, 2.027192963], [-6.282269887, 1.172025252, 0.460652991& +&], [-6.282269887, -0.394514719, 0.460652991], [0.722750363, 3.31009729, 2.157691631], [-5.119933685, 3.31009729, 2.15769& +&1631], [-5.119933685, -2.532586757, 2.157691631], [-5.119933685, 3.31009729, 0.330154323], [-5.119933685, -2.532586757, & +&0.330154323], [-5.119933685, 1.30252392, 4.165265001], [-5.119933685, -0.525013388, 4.165265001], [-5.119933685, 1.30252& +&392, -1.677419047], [-5.119933685, -0.525013388, -1.677419047], [-1.284823007, 3.31009729, 4.165265001], [-3.112360315, & +&3.31009729, 4.165265001], [-1.284823007, -2.532586757, 4.165265001], [-3.112360315, -2.532586757, 4.165265001], [-1.2848& +&23007, 3.31009729, -1.677419047], [-3.112360315, 3.31009729, -1.677419047], [-0.524331746, 2.063015182, 4.750653515], [-& +&3.872851576, 2.063015182, 4.750653515], [-3.872851576, -1.285504649, 4.750653515], [-0.524331746, 3.895485804, 2.9181828& +&93], [-3.872851576, 3.895485804, 2.918182893], [-0.524331746, -3.117975271, 2.918182893], [-3.872851576, -3.117975271, 2& +&.918182893], [-0.524331746, 3.895485804, -0.430336938], [-3.872851576, 3.895485804, -0.430336938], [-3.872851576, -3.117& +&975271, -0.430336938], [-5.705322199, 2.063015182, 2.918182893], [-5.705322199, -1.285504649, 2.918182893], [-5.70532219& +&9, 2.063015182, -0.430336938], [-5.705322199, -1.285504649, -0.430336938], 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-2.395178338, 2.411099162], [4.746967153, -2.395178338, 0.223620535], [2.739151291, -3.488917651, 3.32517571], [2.73& +&9151291, -3.488917651, -0.690456013], [2.739151291, -4.4029942, 2.411099162], [2.739151291, -4.4029942, 0.223620535], [6& +&.043991711, 0.748630071, 1.994622879], [3.757599308, 3.035022474, 1.994622879], [3.757599308, 0.748630071, 4.281015281],& +& [5.077648577, 2.06867934, 3.314672148], [5.077648577, -0.571419198, 3.314672148], [5.077648577, 2.06867934, 0.674573609& +&], [4.180846291, 1.171877053, 4.20127514], [3.334352326, 1.171877053, 4.20127514], [4.180846291, 0.325383089, 4.20127514& +&], [4.180846291, 2.955282333, 2.417869861], [3.334352326, 2.955282333, 2.417869861], [4.180846291, 2.955282333, 1.571375& +&896], [3.334352326, 2.955282333, 1.571375896], [5.96425157, 1.171877053, 2.417869861], [5.96425157, 0.325383089, 2.41786& +&9861], [5.96425157, 1.171877053, 1.571375896], [5.96425157, 0.325383089, 1.571375896], [5.336172748, 2.327203511, 2.4883& +&8599], [5.336172748, -0.829943369, 2.48838599], [5.336172748, 2.327203511, 1.500859767], [5.336172748, 1.242393182, 3.57& +&3196318], [5.336172748, 0.25486696, 3.573196318], [5.336172748, 1.242393182, 0.416049439], [4.25136242, 2.327203511, 3.5& +&73196318], [3.263836197, 2.327203511, 3.573196318], [4.662300713, 1.653331476, 3.889516267], [2.852897903, 1.653331476, & +&3.889516267], [4.662300713, -0.156071334, 3.889516267], [4.662300713, 2.64352346, 2.899324284], [2.852897903, 2.64352346& +&, 2.899324284], [4.662300713, 2.64352346, 1.089921474], [5.652492697, 1.653331476, 2.899324284], [5.652492697, -0.156071& +&334, 2.899324284], [5.652492697, 1.653331476, 1.089921474], [5.652492697, -0.156071334, 1.089921474], [4.851338621, 2.75& +&6445933, 1.994622879], [5.76541517, 1.842369384, 1.994622879], [5.76541517, -0.345109242, 1.994622879], [4.851338621, 0.& +&748630071, 4.00243874], [5.76541517, 0.748630071, 3.088362192], [5.76541517, 0.748630071, 0.900883565], [3.757599308, 1.& +&842369384, 4.00243874], [3.757599308, 2.756445933, 3.088362192] /), shape(sxyz_tetrahydrofuran_xtb),order=(/2,1/)) +real(wp), parameter, dimension(639) :: sarea_tetrahydrofuran_xtb = (/ 0.161385165, 0.161385165, 0.161385165, 0.412866318& +&, 0.412866318, 0.412866318, 0.412866318, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0& +&.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.419150847, 0.419150847, 0.419150847, 0.41& +&9150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.404508178, 0.404508178, 0.40450& +&8178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.408703771, 0.40870377& +&1, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.241185721, 0.241185721, 0.241185721, & +&0.241185721, 0.617017436, 0.617017436, 0.617017436, 0.617017436, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.5& +&17349488, 0.517349488, 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0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.07042& +&3299, 0.070423299, 0.070423299, 0.180161591, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.15105976& +&1, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, & +&0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.1& +&76514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.1783& +&45189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.070423299, 0.180161591, 0.1801615& +&91, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761,& +& 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.& +&182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176& +&514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345& +&189, 0.178345189, 0.070423299, 0.070423299, 0.070423299, 0.180161591, 0.180161591, 0.180161591, 0.151059761, 0.151059761& +&, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0& +&.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.17& +&6514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.17834& +&5189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189 /) +real(wp), parameter, dimension(639) :: su_tetrahydrofuran_xtb = (/ -0.008652251, -0.008652251, -0.008448386, -0.00865880& +&2, -0.006663162, -0.006663162, -0.008658802, -0.008435458, 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-0.000320635, 0.00052573, 0.000321706, 0.000795063, 0.001064758, & +&0.000251937, 0.000162402, 0.000398616, 0.001199791, -0.000861256, 0.000231738, 0.000752138, 0.000654143, 0.000584736, 7.& +&146e-05, 0.000783815, 0.001168997, 0.000540978, 0.000327133, 0.000544818, 0.000647345, 0.000925445, 0.000216989, 0.00083& +&8841, 0.001167459, 0.000674781, 0.00081912, -0.000759992, 0.000810307, 0.00037686, 0.000653982, -0.000278144, 0.00021188& +&, 0.000851251, -4.0339e-05, 0.001193156, 0.000585513, 0.00010911, 0.000942968, 0.000473579, 0.000854371, 0.000775768, -2& +&.7609e-05, -0.000229717, -0.000167689, -0.000345351, -0.000162392, -1.0201e-05, 0.000834737, 0.000393831, 0.000332478, 9& +&.593e-05, 0.001017023, 0.000997271, 0.000889792, 1.004e-06, 0.000966154, 0.000219354, 0.000809258, 0.001157942, 0.000490& +&969, -0.000320635, -0.001484683, 0.001064758, 0.000795063, 0.000321706, 0.00052573, 0.001199791, 0.000398616, 0.00016240& +&2, 0.000251937, 0.000231738, -0.000861256, 0.000584736, 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0.002612457, 0.002672816, 0.000629645, 2.5921e-05,& +& 0.00133037, 0.002582173, 0.002579867, 0.000121349, 0.001633749, 9.885e-05, 0.001673165, 0.002661932, 0.002643495, 0.001& +&628044, 0.001020686, 0.002485951, 0.000794071, 0.002840368, 0.000218546, 0.002471014, 0.001174828, 0.002735552, 0.002350& +&472, 0.000651355, 2.8e-07, 0.0024226, 0.001122246, 8.7193e-05, 0.001072593, 0.001806387, 0.00267738, 0.001738898, 0.0029& +&08031, 0.002737617, 0.002832739, 4.0979e-05, 0.002848394, 0.002514757, 0.002046681, 0.00286156, 0.001678517, 0.002740979& +&, 0.000844457, 3.0371e-05, 0.001505784, 0.002752775, 0.002525774, 7.471e-06, 0.002653939, 0.002815957, 0.000300595, 0.00& +&280614, 0.000472457, 0.002828841, 0.002645573, 0.002606924, 0.001588292, 0.000731615, 0.002446737, 0.001806414, 0.000134& +&819, 5.0866e-05, 0.002658567, 0.002608584, 0.002621959, 0.002601357, 1.2699e-05, 8.2752e-05, 0.002515272, 0.001791786, 0& +&.002557687, 0.002063402, 0.000307841, 0.001968534, 0.001653083, 0.002577064, 0.002518448, 0.001380357, 0.000870964, 0.00& +&2744319, 0.002471296, 0.002672816, 0.002612457, 0.000629645, 0.00133037, 2.5921e-05, 0.002579867, 0.002582173, 0.0016337& +&49, 0.000121349, 9.885e-05, 0.001673165, 0.002661932, 0.002643495, 1.1143e-05, 0.001453989, -6.5861e-05, 0.001350643, 0.& +&000212917, 0.001219562, 1.087e-05, 0.001622553, 0.001410779, 0.001298667, 0.001632486, 0.000397023, 0.00039239, 0.000445& +&775, 0.001742885, 0.00027938, 0.001476013, 0.000286943, 0.000194373, 0.000710502, 0.001519821, 0.001006542, 0.001417561,& +& -3.2749e-05, 0.000746139, 0.0005103, 0.001383158, 0.001365873, 0.001033857, 0.001604836, 0.001148374, 0.001011861, 0.00& +&1287644, 0.001679347, 3.37e-07, 0.001480441, 5.703e-06, 9.7e-08, 0.000578424, 0.000338721, 0.001511127, 0.001547575, 0.0& +&01921781, 0.00104519, 0.000133427, 0.000113755, 0.001965107, 0.001111949, 0.000240148, 3.5133e-05, 0.001064549, 0.000415& +&675, 0.001719108, 8.2034e-05, 0.001391768, 0.001842721, 0.002050181, 0.001187997, 0.001716657, 1.95e-07, 0.001884974, 0.& +&001977045, 0.001408658, 0.001811738, 0.000307512, 0.000442912, 0.001673058, 0.000257051, 1.15e-07, 0.001769496, 2.251e-0& +&5, 0.001712655, 0.001323117, 0.001060598, 0.002121701, 1.4843e-05, 0.001776181, 0.001807053, 0.000332456, 0.001909225, 0& +&.001546226, 0.001859298, 0.000716218, 0.000822512, 0.001390256, 1.1143e-05, 0.001453989, 0.001350643, -6.5861e-05, 0.001& +&219562, 0.000212917, 1.087e-05, 0.001410779, 0.001622553, 0.001632486, 0.001298667, 0.000397023, 0.00039239, 0.001742885& +&, 0.000445775, 0.001476013, 0.00027938, 0.000286943, 0.000194373, 0.001519821, 0.000710502, 0.001417561, 0.001006542, 0.& +&000746139, -3.2749e-05, 0.0005103, 0.001365873, 0.001383158, 0.001604836, 0.001033857, 0.001148374, 0.001011861, 0.00167& +&9347, 0.001287644, 0.001480441, 3.37e-07, 5.703e-06, 9.7e-08, 0.000578424, 0.000338721, 0.001511127, 0.001547575, 0.0019& +&21781, 0.00104519, 0.000133427, 0.001965107, 0.000113755, 0.001111949, 0.001064549, 3.5133e-05, 0.000240148, 0.001719108& +&, 0.000415675, 0.001391768, 8.2034e-05, 0.002050181, 0.001842721, 0.001716657, 0.001187997, 0.001884974, 1.95e-07, 0.001& +&977045, 0.001811738, 0.001408658, 0.000307512, 0.001673058, 0.000442912, 0.001769496, 1.15e-07, 0.000257051, 0.001712655& +&, 2.251e-05, 0.001323117, 0.002121701, 0.001060598, 0.001776181, 1.4843e-05, 0.001807053, 0.001909225, 0.000332456, 0.00& +&1546226, 0.001859298, 0.000716218, 0.000822512, 0.001390256 /) +real(wp), parameter, dimension(639) :: spot_tetrahydrofuran_xtb = (/ -0.063650485, -0.063650485, -0.092670124, -0.077840& +&396, -0.074803587, -0.074803587, -0.077840396, -0.091627483, -0.091456867, -0.091456867, -0.091627483, -0.071305588, -0.& +&06758495, -0.06758495, -0.071305588, -0.057581024, -0.050308394, -0.050308394, -0.057581024, -0.060446493, -0.060446493,& +& -0.077948004, -0.077077385, -0.077077385, -0.077948004, -0.085432106, -0.084219007, -0.084219007, -0.085432106, -0.0872& +&66677, -0.086326131, 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-0.102385448, -0.014699404, -0.036533173, 0.000462453, -0.015750266, 0.004074767, -& +&0.006533475, 0.011829661, 0.001015645, 0.013543734, 0.01117125, 0.018332263, 0.01737977, 0.008189697, 0.007730554, -0.05& +&7445421, 0.015689448, 0.017207388, -0.008304768, -0.009560959, 0.026205008, 0.027138745, -0.03934543, -0.092044963, -0.0& +&26557123, -0.058925851, 0.023534422, 0.017987824, -0.031953727, -0.027692285, -0.115708677, -0.011867246, -0.079701893, & +&-0.003234176, -0.046121954, 0.017303515, 0.018547955, 0.004740999, 0.008073906, 0.003727612, 0.020176569, 0.020127401, 0& +&.005053016, -0.037044138, 0.01232876, -0.020633263, 0.016257839, 0.013676714, -0.027987415, 0.003772381, 0.021712784, -0& +&.077014742, -0.058613627, -0.044623823, -0.023458957, 0.014189789, 0.033747107, 0.030864845, 0.034315789, 0.032611354, 0& +&.033518664, 0.034675004, 0.034096824, 0.034181737, 0.034293976, 0.034460918, 0.028849704, 0.030986359, 0.031282591, 0.03& +&2040144, 0.033776329, 0.033723515, 0.033692077, 0.03386225, 0.033116984, 0.033146436, 0.033932139, 0.034265809, 0.033259& +&095, 0.033428813, 0.03507195, 0.033626119, 0.033897942, 0.034589212, 0.032065292, 0.032924578, 0.033958557, 0.033605874,& +& 0.034186394, 0.03242352, 0.03345632, 0.033848355, 0.033700924, 0.034248197, 0.033934898, 0.033837158, 0.034623344, 0.03& +&268899, 0.020490449, 0.004751674, 0.015064562, 0.026742406, 0.02792149, 0.030440502, 0.031242963, 0.017453054, 0.0186508& +&35, 0.022333455, 0.02295318, 0.024885874, 0.027969674, 0.015513766, 0.020922584, 0.022757432, 0.025129998, 0.030690311, & +&0.004286461, 0.008738408, 0.02732299, 0.0276949, 0.028964687, 0.029906287, 0.012506064, 0.016560858, 0.02453708, 0.02548& +&5074, 0.020686779, 0.025440096, 0.028023482, 0.019736729, 0.022012054, 0.019356639, 0.024691471, -0.002820091, 0.0292736& +&06, 0.012659586, 0.025434892, 0.033747107, 0.030864845, 0.034315789, 0.034675004, 0.033518664, 0.032611354, 0.034460918,& +& 0.034293976, 0.034181737, 0.034096824, 0.030986359, 0.028849704, 0.032040144, 0.031282591, 0.033723515, 0.033776329, 0.& +&03386225, 0.033692077, 0.033116984, 0.033146436, 0.034265809, 0.033932139, 0.03507195, 0.033428813, 0.033259095, 0.03458& +&9212, 0.033897942, 0.033626119, 0.032924578, 0.032065292, 0.033958557, 0.034186394, 0.033605874, 0.03242352, 0.033848355& +&, 0.03345632, 0.034248197, 0.033700924, 0.033934898, 0.034623344, 0.033837158, 0.03268899, 0.020490449, 0.015064562, 0.0& +&04751674, 0.02792149, 0.026742406, 0.031242963, 0.030440502, 0.018650835, 0.017453054, 0.02295318, 0.022333455, 0.024885& +&874, 0.027969674, 0.020922584, 0.015513766, 0.025129998, 0.022757432, 0.030690311, 0.008738408, 0.004286461, 0.0276949, & +&0.02732299, 0.029906287, 0.028964687, 0.016560858, 0.012506064, 0.025485074, 0.02453708, 0.020686779, 0.028023482, 0.025& +&440096, 0.022012054, 0.019736729, 0.024691471, 0.019356639, -0.002820091, 0.029273606, 0.012659586, 0.025434892, 0.01998& +&8931, 0.004142925, -0.032945759, 0.001608444, 0.006014339, 0.019876306, -0.021907301, -0.002462156, 0.003404563, 0.00486& +&6796, 0.009373978, 0.014849852, 0.020253122, -0.020355832, 0.009075578, -0.005790754, 0.015158393, 0.001226415, 0.025372& +&155, -0.018998951, -0.007127764, 0.013969151, 0.01821082, -0.040900464, -0.008255048, 0.023922289, -0.013762722, 0.00249& +&4172, 0.005679532, 0.014722157, 0.008641251, 0.020332873, -0.004753012, 0.00972644, -0.025509738, 0.014780012, 0.0102099& +&73, 0.025968193, -0.021024928, 0.020748888, -0.005678668, 0.012205945, 0.015660227, -0.002573187, -0.031336248, 0.003126& +&926, -0.000553098, 0.01946107, -0.020588451, -0.042545364, -0.020036711, -0.013709545, -0.002023045, -0.002970951, 0.005& +&851853, 0.013452016, 0.011908352, 0.019312141, 0.017305102, 0.014135268, 0.006917932, 0.013707051, 0.001204188, 0.000186& +&596, 0.024036106, -0.031519649, -0.011781503, -0.008497011, -0.055267014, -0.009344635, -0.032763099, -0.001292207, 0.01& +&3539189, 0.009608039, 0.006672134, 0.024158084, 0.018714455, 0.007119512, 0.017851768, 0.01280931, -0.007882445, 0.00713& +&0797, 0.022457504, -0.025666403, -0.014233246, 0.019988931, 0.004142925, 0.001608444, -0.032945759, 0.019876306, 0.00601& +&4339, -0.021907301, 0.003404563, -0.002462156, 0.009373978, 0.004866796, 0.014849852, 0.020253122, 0.009075578, -0.02035& +&5832, 0.015158393, -0.005790754, 0.001226415, 0.025372155, -0.007127764, -0.018998951, 0.01821082, 0.013969151, -0.00825& +&5048, -0.040900464, 0.023922289, 0.002494172, -0.013762722, 0.014722157, 0.005679532, 0.008641251, 0.020332873, 0.009726& +&44, -0.004753012, 0.014780012, -0.025509738, 0.010209973, 0.025968193, -0.021024928, 0.020748888, -0.005678668, 0.012205& +&945, 0.015660227, -0.002573187, -0.031336248, -0.000553098, 0.003126926, 0.01946107, -0.020036711, -0.042545364, -0.0205& +&88451, -0.002023045, -0.013709545, 0.005851853, -0.002970951, 0.011908352, 0.013452016, 0.017305102, 0.019312141, 0.0069& +&17932, 0.014135268, 0.013707051, 0.000186596, 0.001204188, 0.024036106, -0.011781503, -0.031519649, -0.009344635, -0.055& +&267014, -0.008497011, -0.001292207, -0.032763099, 0.013539189, 0.006672134, 0.009608039, 0.018714455, 0.024158084, 0.007& +&119512, 0.01280931, 0.017851768, -0.007882445, 0.007130797, 0.022457504, -0.025666403, -0.014233246 /) diff --git a/DB/xtb/tetrahydrothiophenedioxide.fh b/DB/xtb/tetrahydrothiophenedioxide.fh new file mode 100644 index 0000000..e200c43 --- /dev/null +++ b/DB/xtb/tetrahydrothiophenedioxide.fh @@ -0,0 +1,535 @@ +!>COSMO file for tetrahydrothiophenedioxide from xtb +real(wp), parameter :: area_tetrahydrothiophenedioxide_xtb = 274.2879422816337, volume_tetrahydrothiophenedioxide_xtb = & +&0, energy_tetrahydrothiophenedioxide_xtb = -24.0315476247 +integer, parameter, dimension(15) :: aid_tetrahydrothiophenedioxide_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15 /) +real(wp), parameter, dimension(15,3) :: axyz_tetrahydrothiophenedioxide_xtb = reshape(btoa*(/ [0.0, 0.0, 2.8056444699177& +&9], [-2.23021994873405, 0.87325078270955, 4.27055129610475], [2.23021994873405, -0.87325078270955, 4.27055129610475], [0& +&.93440060356999, 2.40482194346158, 0.481776515037], [-0.93440060356999, -2.40482194346158, 0.481776515037], [1.093673949& +&36439, 0.95715098486245, -2.00925967306724], [-1.09367394936439, -0.95715098486245, -2.00925967306724], [2.7056245822676& +&2, 3.24649470109761, 1.12646996211299], [-0.57552237598752, 3.81753318828879, 0.47489180999817], [-2.70562458226762, -3.& +&24649470109761, 1.12646996211299], [0.57552237598752, -3.81753318828879, 0.47489180999817], [2.90594757411105, -0.036440& +&44879244, -2.14375029032447], [0.9616599439842, 2.26376849674423, -3.60442481598], [-2.90594757411105, 0.03644044879244,& +& -2.14375029032447], [-0.9616599439842, -2.26376849674423, -3.60442481598] /), shape(axyz_tetrahydrothiophenedioxide_xtb& +&),order=(/2,1/)) +character(len=2), parameter, dimension(15) :: aelement_tetrahydrothiophenedioxide_xtb = (/ 's', 'o', 'o', 'c', 'c', 'c',& +& 'c', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(731) :: sid_tetrahydrothiophenedioxide_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & +&1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & +&1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & +&2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, & +&3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, & +&3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, & +&4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, & +&5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, & +&5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, & +&6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, & +&7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, & +&8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, & +&9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 10, 10, 10, & +&10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, & +&10, 10, 10, 10, 10, 10, 10, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, & +&11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, & +&12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 13, 13, 13, 13, & +&13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, & +&13, 13, 13, 13, 13, 13, 13, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, & +&14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, & +&15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15 /) +real(wp), parameter, dimension(731,3) :: sxyz_tetrahydrothiophenedioxide_xtb = reshape(btoa*(/ [4.815138378, 0.0, 2.8056& +&4447], [-4.815138378, 0.0, 2.80564447], [0.0, 4.815138378, 2.80564447], [0.0, -4.815138378, 2.80564447], [0.0, 0.0, 7.62& +&0782848], [2.780021439, 2.780021439, 5.585665909], [-2.780021439, -2.780021439, 5.585665909], [-2.780021439, 2.780021439& +&, 0.025623031], [2.780021439, -2.780021439, 0.025623031], [0.8913574, 0.8913574, 7.452850251], [-0.8913574, 0.8913574, 7& +&.452850251], [0.8913574, -0.8913574, 7.452850251], [-0.8913574, -0.8913574, 7.452850251], [0.8913574, 4.647205781, 3.697& +&00187], [-0.8913574, 4.647205781, 3.69700187], [0.8913574, -4.647205781, 3.69700187], [-0.8913574, -4.647205781, 3.69700& +&187], [4.647205781, 0.8913574, 3.69700187], [-4.647205781, -0.8913574, 3.69700187], [4.647205781, 0.8913574, 1.91428707]& +&, [-4.647205781, 0.8913574, 1.91428707], [4.647205781, -0.8913574, 1.91428707], [-4.647205781, -0.8913574, 1.91428707], & +&[3.324472887, 3.324472887, 3.845508714], [-3.324472887, -3.324472887, 3.845508714], [-3.324472887, 3.324472887, 1.765780& +&226], [3.324472887, -3.324472887, 1.765780226], [3.324472887, 1.039864244, 6.130117357], [-3.324472887, -1.039864244, 6.& +&130117357], [1.039864244, 3.324472887, 6.130117357], [-1.039864244, 3.324472887, 6.130117357], [1.039864244, -3.32447288& +&7, 6.130117357], [-1.039864244, -3.324472887, 6.130117357], [1.905299568, 1.905299568, 6.796286614], [-1.905299568, -1.9& +&05299568, 6.796286614], [1.905299568, 3.990642144, 4.710944038], [-1.905299568, 3.990642144, 4.710944038], [1.905299568,& +& -3.990642144, 4.710944038], [-1.905299568, -3.990642144, 4.710944038], [3.990642144, 1.905299568, 4.710944038], [-3.990& +&642144, -1.905299568, 4.710944038], [-3.990642144, 1.905299568, 0.900344902], [3.990642144, -1.905299568, 0.900344902], & +&[-2.30341307, 4.228456673, 2.80564447], [2.30341307, -4.228456673, 2.80564447], [4.228456673, 2.30341307, 2.80564447], [& +&-4.228456673, 2.30341307, 2.80564447], [4.228456673, -2.30341307, 2.80564447], [-4.228456673, -2.30341307, 2.80564447], & +&[2.30341307, 0.0, 7.034101143], [-2.30341307, 0.0, 7.034101143], [4.228456673, 0.0, 0.5022314], [-4.228456673, 0.0, 0.50& +&22314], [0.0, 2.30341307, 7.034101143], [0.0, -2.30341307, 7.034101143], [0.0, 4.228456673, 5.10905754], [0.0, -4.228456& +&673, 5.10905754], [-5.691401593, 0.873250783, 4.270551296], [-2.230219949, 4.334432427, 4.270551296], [-2.230219949, 0.8& +&73250783, 7.73173294], [-0.231905795, 2.871564937, 6.26886545], [-4.228534103, 2.871564937, 6.26886545], [-4.228534103, & +&-1.125063371, 6.26886545], [-4.228534103, 2.871564937, 2.272237142], [-4.228534103, -1.125063371, 2.272237142], [-1.5895& +&0111, 1.513969622, 7.611020891], [-2.870938788, 1.513969622, 7.611020891], [-1.58950111, 0.232531944, 7.611020891], [-2.& +&870938788, 0.232531944, 7.611020891], [-1.58950111, 4.213720377, 4.911270135], [-2.870938788, 4.213720377, 4.911270135],& +& [-2.870938788, -2.467218812, 4.911270135], [-1.58950111, 4.213720377, 3.629832457], [-2.870938788, 4.213720377, 3.62983& +&2457], [-5.570689543, 1.513969622, 4.911270135], [-5.570689543, 0.232531944, 4.911270135], [-5.570689543, 1.513969622, 3& +&.629832457], [-5.570689543, 0.232531944, 3.629832457], [0.159452711, 3.262923442, 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-4.509126221], [0.933233445, -3.168469902, -4.509126221], [-2.856553333, -3.1684699& +&02, -4.509126221], [0.132079369, -4.271584358, -3.604424816], [-2.055399257, -4.271584358, -3.604424816], [1.046155918, & +&-3.35750781, -3.604424816], [-2.969475806, -3.35750781, -3.604424816], [0.132079369, -2.263768497, -5.612240678], [-2.05& +&5399257, -2.263768497, -5.612240678], [1.046155918, -2.263768497, -4.698164129], [-2.969475806, -2.263768497, -4.6981641& +&29], [-0.961659944, -1.170029184, -5.612240678], [-0.961659944, -3.35750781, -5.612240678], [-0.961659944, -4.271584358,& +& -4.698164129] /), shape(sxyz_tetrahydrothiophenedioxide_xtb),order=(/2,1/)) +real(wp), parameter, dimension(731) :: sarea_tetrahydrothiophenedioxide_xtb = (/ 0.312343428, 0.312343428, 0.312343428, & +&0.312343428, 0.312343428, 0.799057837, 0.799057837, 0.799057837, 0.799057837, 0.669984572, 0.669984572, 0.669984572, 0.6& +&69984572, 0.669984572, 0.669984572, 0.669984572, 0.669984572, 0.669984572, 0.669984572, 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0.151059761, 0.1& +&51059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.1829& +&03957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.1765143& +&67, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189,& +& 0.178345189, 0.070423299, 0.070423299, 0.180161591, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.& +&151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182& +&903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514& +&367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189& +&, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.070423299, 0.180161591, 0.180161591, 0.151059761, 0& +&.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.18& +&2903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.17651& +&4367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.17834518& +&9, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, & +&0.070423299, 0.180161591, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.1& +&51059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.1829& +&03957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.1765143& +&67, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189,& +& 0.178345189, 0.178345189, 0.070423299, 0.070423299, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.& +&151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182& +&903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514& +&367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189& +&, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189 /) +real(wp), parameter, dimension(731) :: su_tetrahydrothiophenedioxide_xtb = (/ 0.00342516, 0.00342516, 7.8445e-05, 7.8445& +&e-05, -0.001105938, 0.002140733, 0.002140733, 0.003009332, 0.003009332, -0.000578553, 0.001477452, 0.001477452, -0.00057& +&8553, 0.004580964, 0.005210535, 0.005210535, 0.004580964, 0.002372357, 0.002372357, 0.006803964, 0.006301553, 0.00630155& +&3, 0.006803964, 0.005075216, 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0.079486452, 0.093622135, 0.08491813& +&8, 0.076927673, 0.083812031, 0.086032342, 0.077772047, 0.050552506, 0.066901496, 0.078629206, 0.087128127, 0.069251434, & +&0.080078517, 0.085423626, 0.070517316, 0.074281931, 0.08423114, 0.063979811, 0.090650628, 0.078896395, 0.048735047, 0.07& +&2802327, 0.089150358, 0.096688997, 0.088027715, 0.04831735, 0.063307652, 0.040353963, 0.00893162, 0.069313071, 0.0246062& +&77, 0.056801714, 0.061826994, 0.064866513, 0.044408004, 0.039352052, 0.055590565, 0.053865252, 0.050155626, 0.030876428,& +& 0.060239874, 0.058017097, 0.029541735, 0.016423288, 0.072023005, 0.041724858, 0.047410954, 0.075251928, 0.031210634, 0.& +&077590683, 0.049091607, 0.066922206, 0.041464234, 0.025512329, 0.062860937, 0.063392898, 0.057791187, 0.052781561, 0.044& +&592565, 0.017605846, 0.031470789, 0.064798463, 0.036244719, 0.051380882, 0.073343025, 0.052729638, 0.063364035, 0.033653& +&581, 0.074095926, 0.062039896, 0.056436746, 0.069789503, 0.065482665, 0.042294818, 0.043360222, 0.060552975, 0.066362263& +&, 0.047476031, 0.061806858, 0.016757731, 0.081331483, 0.091447412, 0.050461695, 0.039018979, 0.082921927, 0.079110949, 0& +&.023009515, 0.085078491, 0.062007899, 0.046652753, 0.077346258, 0.069028061, 0.034863771, 0.068011811, 0.085216527, 0.07& +&1130357, 0.057571927, 0.052627822, 0.022694066, 0.076384105, 0.036764428, 0.088687559, 0.051576596, 0.074463371, 0.04831& +&735, 0.063307652, 0.00893162, 0.040353963, 0.069313071, 0.024606277, 0.061826994, 0.056801714, 0.064866513, 0.039352052,& +& 0.044408004, 0.053865252, 0.055590565, 0.030876428, 0.050155626, 0.058017097, 0.060239874, 0.016423288, 0.029541735, 0.& +&072023005, 0.047410954, 0.041724858, 0.075251928, 0.031210634, 0.077590683, 0.049091607, 0.066922206, 0.025512329, 0.041& +&464234, 0.063392898, 0.062860937, 0.057791187, 0.044592565, 0.052781561, 0.017605846, 0.031470789, 0.064798463, 0.036244& +&719, 0.051380882, 0.073343025, 0.052729638, 0.063364035, 0.033653581, 0.074095926, 0.056436746, 0.062039896, 0.065482665& +&, 0.069789503, 0.043360222, 0.042294818, 0.066362263, 0.060552975, 0.047476031, 0.061806858, 0.016757731, 0.091447412, 0& +&.081331483, 0.039018979, 0.050461695, 0.079110949, 0.082921927, 0.023009515, 0.085078491, 0.046652753, 0.062007899, 0.06& +&9028061, 0.077346258, 0.034863771, 0.085216527, 0.068011811, 0.057571927, 0.071130357, 0.052627822, 0.022694066, 0.07638& +&4105, 0.036764428, 0.088687559, 0.051576596, 0.074463371, 0.071306162, 0.092063787, 0.06628054, 0.089678212, 0.082385367& +&, 0.094449474, 0.08509146, 0.087776468, 0.070640844, 0.067970894, 0.075300482, 0.073218672, 0.080514597, 0.070813139, 0.& +&084530467, 0.076714995, 0.067901269, 0.062296638, 0.085100099, 0.08252287, 0.076747443, 0.090235707, 0.066250481, 0.0946& +&19662, 0.088143557, 0.075477321, 0.084223292, 0.072319883, 0.065297426, 0.081209574, 0.076898335, 0.07867741, 0.07697505& +&1, 0.071054547, 0.089099215, 0.065448649, 0.078616636, 0.09658723, 0.089590079, 0.094224488, 0.094341155, 0.097864643, 0& +&.093235814, 0.09634329, 0.095826186, 0.096881367, 0.09930051, 0.100594978, 0.094764326, 0.096566193, 0.093037012, 0.0942& +&03686, 0.104371551, 0.1010801, 0.093351211, 0.097661042, 0.095577099, 0.099637952, 0.100258222, 0.104936737, 0.092892879& +&, 0.093969903, 0.09413603, 0.096245041, 0.101888746, 0.104998397, 0.092525483, 0.094702071, 0.09489259, 0.099889295, 0.0& +&93394723, 0.096976854, 0.095437543, 0.101776351, 0.097151569, 0.100161349, 0.098857776, 0.104407298, 0.094291834, 0.1038& +&70798, 0.092931467, 0.071306162, 0.092063787, 0.06628054, 0.082385367, 0.089678212, 0.094449474, 0.08509146, 0.087776468& +&, 0.067970894, 0.070640844, 0.073218672, 0.075300482, 0.070813139, 0.080514597, 0.076714995, 0.084530467, 0.062296638, 0& +&.067901269, 0.08252287, 0.085100099, 0.076747443, 0.090235707, 0.066250481, 0.088143557, 0.094619662, 0.075477321, 0.084& +&223292, 0.065297426, 0.072319883, 0.076898335, 0.081209574, 0.07867741, 0.071054547, 0.076975051, 0.089099215, 0.0654486& +&49, 0.078616636, 0.09658723, 0.089590079, 0.094224488, 0.094341155, 0.097864643, 0.09634329, 0.093235814, 0.100594978, 0& +&.09930051, 0.096881367, 0.095826186, 0.096566193, 0.094764326, 0.094203686, 0.093037012, 0.104371551, 0.1010801, 0.09766& +&1042, 0.093351211, 0.104936737, 0.100258222, 0.099637952, 0.095577099, 0.093969903, 0.092892879, 0.104998397, 0.10188874& +&6, 0.096245041, 0.09413603, 0.094702071, 0.092525483, 0.099889295, 0.09489259, 0.096976854, 0.093394723, 0.101776351, 0.& +&095437543, 0.100161349, 0.097151569, 0.104407298, 0.098857776, 0.103870798, 0.094291834, 0.092931467 /) diff --git a/DB/xtb/tetralin.fh b/DB/xtb/tetralin.fh new file mode 100644 index 0000000..e0865a3 --- /dev/null +++ b/DB/xtb/tetralin.fh @@ -0,0 +1,721 @@ +!>COSMO file for tetralin from xtb +real(wp), parameter :: area_tetralin_xtb = 372.4430545145979, volume_tetralin_xtb = 0, energy_tetralin_xtb = -27.54572623 +integer, parameter, dimension(22) :: aid_tetralin_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18& +&, 19, 20, 21, 22 /) +real(wp), parameter, dimension(22,3) :: axyz_tetralin_xtb = reshape(btoa*(/ [0.81164734977097, 1.19339718730892, -4.0384& +&959731362], [-0.81164734977097, -1.19339718730892, -4.0384959731362], [0.17460434558955, 2.81530801462275, -1.7363671346& +&1026], [-0.17460434558955, -2.81530801462275, -1.73636713461026], [0.10415895473302, 1.32187886897303, 0.70160990350074]& +&, [-0.10415895473302, -1.32187886897303, 0.70160990350074], [0.2061057738787, 2.60235755203429, 3.01509676461779], [-0.2& +&061057738787, -2.60235755203429, 3.01509676461779], [0.10427236440484, 1.31392257784435, 5.30108621487575], [-0.10427236& +&440484, -1.31392257784435, 5.30108621487575], [0.5181946294143, 2.28985945852316, -5.77113838194976], [2.81755369075083,& +& 0.65550996855305, -3.98731936691546], [-0.5181946294143, -2.28985945852316, -5.77113838194976], [-2.81755369075083, -0.& +&65550996855305, -3.98731936691546], [-1.68821607143114, 3.69378140652308, -2.02379122978444], [1.52123774888547, 4.37923& +&462042824, -1.54186874208039], [1.68821607143114, -3.69378140652308, -2.02379122978444], [-1.52123774888547, -4.37923462& +&042824, -1.54186874208039], [0.37178715120973, 4.65301294489834, 3.00913636331103], [-0.37178715120973, -4.6530129448983& +&4, 3.00913636331103], [0.18950091351543, 2.34951160401617, 7.07253427968707], [-0.18950091351543, -2.34951160401617, 7.0& +&7253427968707] /), shape(axyz_tetralin_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(22) :: aelement_tetralin_xtb = (/ 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c& +&', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(984) :: sid_tetralin_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & +&1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, & +&2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & +&2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, & +&3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, & +&4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, & +&4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, & +&6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, & +&7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, & +&7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, & +&8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, & +&9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 10, 10, 10, 10, 10& +&, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10& +&, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 11, 11, 11, 11, 11& +&, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11& +&, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12& +&, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13& +&, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14& +&, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 15, 15, 15& +&, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15& +&, 15, 15, 15, 15, 15, 15, 15, 15, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16& +&, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17& +&, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 18, 18& +&, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18& +&, 18, 18, 18, 18, 18, 18, 18, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19& +&, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20& +&, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 21, 21, 21& +&, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21& +&, 21, 21, 21, 21, 21, 21, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22& +&, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22 /) +real(wp), parameter, dimension(984,3) :: sxyz_tetralin_xtb = reshape(btoa*(/ [5.042894399, 1.193397187, -4.038495973], [& +&0.81164735, 5.424644237, -4.038495973], [0.81164735, 1.193397187, -8.269743023], [3.254558973, -1.249514436, -1.59558435& +&], [3.254558973, 3.63630881, -6.481407596], [-1.631264273, 3.63630881, -6.481407596], [3.254558973, -1.249514436, -6.481& +&407596], [1.594917336, 1.976667173, -8.122174199], [0.028377364, 1.976667173, -8.122174199], [1.594917336, 0.410127201, & +&-8.122174199], [0.028377364, 0.410127201, -8.122174199], [1.594917336, 5.277075413, -4.821765959], [0.028377364, 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0.014618759, 0.014619635, 0.007773458, 0.013420323, 0.013257619, 0.007553969, 0.013410777, 0.014414124, 0.01& +&2073321, 0.015725096, 0.008545885, 0.013991197, 0.009641083, 0.01349626, 0.013440008, 0.013246591, 0.014498058, 0.014228& +&532, 0.005745309, 0.008977001, 0.007844009, 0.010588531, 0.011804487, 0.013150223, 0.005911171, 0.011907954, 0.009927797& +&, 0.009959964, 0.014275586, 0.014122612, 0.006652075, 0.012874852, 0.012147905, 0.011893002, 0.014812532, 0.014134897, 0& +&.000915289, 0.009328495, 0.012329015, 0.014127392, 0.013342588, 0.003110023, 0.011521508, 0.005471557, 0.010266061, 0.00& +&7188997, 0.013109898, 0.011954095, 0.014619477, 0.002459161, -0.002879953, -0.003960734, 0.003076005, 0.001419411, 0.001& +&620024, 0.00135545, 0.00318709, 0.002883034, -0.006511261, -0.004588122, -0.000537412, -0.001718648, 0.001489763, 0.0001& +&73547, -0.007917271, 0.000146982, -0.002179328, -0.002544104, 0.00468749, 0.00393875, -0.005704295, -0.006596208, 0.0039& +&40956, -4.1183e-05, -0.000644708, 0.003571675, 0.00275572, -0.004372228, -0.006211862, -0.000282896, -0.002382758, 0.001& +&855424, 0.001102792, -0.001733637, -0.003546852, -0.005033861, 0.004317168, -0.000108695, 0.004104463, 0.002459161, -0.0& +&03960734, -0.002879953, 0.001419411, 0.003076005, 0.00135545, 0.001620024, 0.002883034, 0.00318709, -0.006511261, -0.004& +&588122, -0.001718648, -0.000537412, 0.000173547, 0.001489763, -0.007917271, 0.000146982, -0.002544104, -0.002179328, 0.0& +&0393875, 0.00468749, -0.006596208, -0.005704295, 0.003940956, -0.000644708, -4.1183e-05, 0.00275572, 0.003571675, -0.006& +&211862, -0.004372228, -0.002382758, -0.000282896, 0.001102792, 0.001855424, -0.003546852, -0.001733637, -0.005033861, 0.& +&004317168, -0.000108695, 0.004104463, -0.007040085, -0.005173654, -0.005217006, -0.005706674, -0.004572502, -0.004697422& +&, -0.006182674, -0.006311884, -0.005818165, -0.006024891, -0.008796494, -0.009113051, -0.011251556, -0.007246208, -0.008& +&020379, -0.006249886, -0.006835955, -0.008670261, -0.009331306, -0.004043228, -0.004207258, -0.004480948, -0.004767708, & +&-0.008373038, -0.008694222, -0.005133405, -0.005504009, -0.00759818, -0.008457265, -0.007770608, -0.008418261, -0.011006& +&384, -0.005935621, -0.006295743, -0.009390433, -0.01036866, -0.003934154, -0.008401866, -0.004484131, -0.007040085, -0.0& +&05173654, -0.005706674, -0.005217006, -0.006311884, -0.006182674, -0.004697422, -0.004572502, -0.006024891, -0.005818165& +&, -0.009113051, -0.008796494, -0.011251556, -0.008020379, -0.007246208, -0.009331306, -0.008670261, -0.006835955, -0.006& +&249886, -0.004207258, -0.004043228, -0.008694222, -0.008373038, -0.004767708, -0.004480948, -0.005504009, -0.005133405, & +&-0.008457265, -0.00759818, -0.008418261, -0.007770608, -0.011006384, -0.006295743, -0.005935621, -0.01036866, -0.0093904& +&33, -0.008401866, -0.003934154, -0.004484131 /) diff --git a/DB/xtb/toluene.fh b/DB/xtb/toluene.fh new file mode 100644 index 0000000..51b3ed2 --- /dev/null +++ b/DB/xtb/toluene.fh @@ -0,0 +1,531 @@ +!>COSMO file for toluene from xtb +real(wp), parameter :: area_toluene_xtb = 285.0072081424856, volume_toluene_xtb = 0, energy_toluene_xtb = -19.0549320297 +integer, parameter, dimension(15) :: aid_toluene_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15 /) +real(wp), parameter, dimension(15,3) :: axyz_toluene_xtb = reshape(btoa*(/ [-1.36242335529815, -0.02191188388157, 0.0], & +&[-0.00732926537803, -0.01260472730525, 2.26945261034222], [-0.00732926537803, -0.01260472730525, -2.26945261034222], [-4& +&.20693330362378, -0.00186956783583, 0.0], [2.62516029323089, 0.00332992604376, 2.27367185409337], [2.62516029323089, 0.0& +&0332992604376, -2.27367185409337], [3.95359511228504, 0.01501259451794, 0.0], [-1.02791659231366, -0.03183024352499, 4.0& +&5415085425921], [-1.02791659231366, -0.03183024352499, -4.05415085425921], [-4.9628459041156, -0.94184980102513, -1.6789& +&3857408577], [-4.9628459041156, -0.94184980102513, 1.67893857408577], [-4.92743257903799, 1.94222479564666, 0.0], [3.641& +&06192611268, 0.00359598021756, 4.05884631240669], [3.64106192611268, 0.00359598021756, -4.05884631240669], [6.0068068012& +&6494, 0.02485256598178, 0.0] /), shape(axyz_toluene_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(15) :: aelement_toluene_xtb = (/ 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'h', 'h', 'h'& +&, 'h', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(728) :: sid_toluene_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& +&, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& +&, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3& +&, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3& +&, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4& +&, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4& +&, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5& +&, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6& +&, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6& +&, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7& +&, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8& +&, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9& +&, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 1& +&0, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 11, 11, 1& +&1, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 1& +&1, 11, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 1& +&2, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 13, 13, 13, 13, 13, 13, 13, 13, 13, 1& +&3, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 1& +&3, 13, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 1& +&4, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 1& +&5, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15 /) +real(wp), parameter, dimension(728,3) :: sxyz_toluene_xtb = reshape(btoa*(/ [-1.362423355, 4.209335166, 0.0], [-1.362423& +&355, -4.253158933, 0.0], [-3.805334978, 2.420999739, 2.442911623], [-3.805334978, 2.420999739, -2.442911623], [-0.579153& +&369, 4.061766342, 0.783269986], [-2.145693341, 4.061766342, 0.783269986], [-0.579153369, -4.10559011, 0.783269986], [-2.& +&145693341, -4.10559011, 0.783269986], [-0.579153369, 4.061766342, -0.783269986], [-2.145693341, 4.061766342, -0.78326998& +&6], [-0.579153369, -4.10559011, -0.783269986], [-2.145693341, -4.10559011, -0.783269986], [-2.276192009, 2.89943014, 2.9& +&21342024], [-2.276192009, -2.943253908, 2.921342024], [-2.276192009, 2.89943014, -2.921342024], [-2.276192009, -2.943253& +&908, -2.921342024], [-3.036683271, 1.652348031, 3.506730538], [-3.036683271, -1.696171799, 3.506730538], [-3.036683271, & +&1.652348031, -3.506730538], [-3.036683271, -1.696171799, -3.506730538], [0.31183656, 3.484818654, 1.674259915], [-3.0366& +&83271, 3.484818654, 1.674259915], [0.31183656, -3.528642422, 1.674259915], [-3.036683271, -3.528642422, 1.674259915], [0& +&.31183656, 3.484818654, -1.674259915], [-3.036683271, 3.484818654, -1.674259915], [0.31183656, -3.528642422, -1.67425991& +&5], [-3.036683271, -3.528642422, -1.674259915], [0.661674186, 3.693795416, 0.0], [-3.386520897, 3.693795416, 0.0], [0.66& +&1674186, -3.737619183, 0.0], [-3.386520897, -3.737619183, 0.0], [-1.362423355, 3.693795416, 2.024097542], [-1.362423355,& +& -3.737619183, 2.024097542], [-1.362423355, 3.693795416, -2.024097542], [-1.362423355, -3.737619183, -2.024097542], [-0.& +&007329265, 4.218642322, 2.26945261], [-0.007329265, -4.243851777, 2.26945261], [-0.007329265, -0.012604727, 6.50069966],& +& [2.435582358, 2.430306896, 4.712364233], [-2.450240888, 2.430306896, 4.712364233], [2.435582358, -2.45551635, 4.7123642& +&33], [-2.450240888, -2.45551635, 4.712364233], [0.77594072, 0.770665259, 6.353130836], [-0.790599251, 0.770665259, 6.353& +&130836], [0.77594072, -0.795874713, 6.353130836], [-0.790599251, -0.795874713, 6.353130836], [0.77594072, 4.071073498, 3& +&.052722596], [-0.790599251, 4.071073498, 3.052722596], [0.77594072, -4.096282953, 3.052722596], [-0.790599251, -4.096282& +&953, 3.052722596], [0.77594072, 4.071073498, 1.486182624], [-0.790599251, 4.071073498, 1.486182624], [0.77594072, -4.096& +&282953, 1.486182624], [-0.790599251, -4.096282953, 1.486182624], [-2.928671289, 2.908737297, 3.183221264], [-2.928671289& +&, -2.933946751, 3.183221264], [-2.928671289, 0.901163927, 5.190794634], [-2.928671289, -0.926373381, 5.190794634], [0.90& +&6439389, 2.908737297, 5.190794634], [-0.921097919, 2.908737297, 5.190794634], [0.906439389, -2.933946751, 5.190794634], & +&[-0.921097919, -2.933946751, 5.190794634], [1.66693065, 1.661655188, 5.776183148], [-1.681589181, 1.661655188, 5.7761831& +&48], [1.66693065, -1.686864643, 5.776183148], [-1.681589181, -1.686864643, 5.776183148], [1.66693065, 3.494125811, 3.943& +&712526], [-1.681589181, 3.494125811, 3.943712526], [1.66693065, -3.519335265, 3.943712526], [-1.681589181, -3.519335265,& +& 3.943712526], [1.66693065, 3.494125811, 0.595192695], [-1.681589181, 3.494125811, 0.595192695], [1.66693065, -3.5193352& +&65, 0.595192695], [-1.681589181, -3.519335265, 0.595192695], [-3.514059803, 1.661655188, 3.943712526], [-3.514059803, -1& +&.686864643, 3.943712526], [2.016768276, 3.703102572, 2.26945261], [-2.031426807, 3.703102572, 2.26945261], [2.016768276,& +& -3.728312027, 2.26945261], [-2.031426807, -3.728312027, 2.26945261], [2.016768276, -0.012604727, 5.98515991], [-2.03142& +&6807, -0.012604727, 5.98515991], [-3.723036565, -0.012604727, 4.293550152], [-0.007329265, 2.011492814, 5.98515991], [-0& +&.007329265, -2.036702269, 5.98515991], [-0.007329265, 3.703102572, 4.293550152], [-0.007329265, -3.728312027, 4.29355015& +&2], [-0.007329265, 3.703102572, 0.245355069], [-0.007329265, -3.728312027, 0.245355069], [-0.007329265, 4.218642322, -2.& +&26945261], 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2.011411842, -5.152585626], [3.641061& +&926, -2.004219881, -5.152585626], [8.293199204, 0.024852566, 0.0], [7.32685607, 1.344901835, 1.320049269], [7.32685607, & +&-1.295196703, 1.320049269], [7.32685607, 1.344901835, -1.320049269], [7.32685607, -1.295196703, -1.320049269], [8.213459& +&063, 0.448099548, 0.423246982], [8.213459063, -0.398394416, 0.423246982], [8.213459063, 0.448099548, -0.423246982], [8.2& +&13459063, -0.398394416, -0.423246982], [7.585380241, 1.603426006, 0.493763111], [7.585380241, -1.553720874, 0.493763111]& +&, [7.585380241, 1.603426006, -0.493763111], [7.585380241, -1.553720874, -0.493763111], [7.585380241, 0.518615677, 1.5785& +&7344], [7.585380241, -0.468910545, 1.57857344], [7.585380241, 0.518615677, -1.57857344], [7.585380241, -0.468910545, -1.& +&57857344], [6.500569913, 1.603426006, 1.57857344], [6.500569913, 1.603426006, -1.57857344], [6.911508206, 0.929553971, 1& +&.894893389], [6.911508206, -0.879848839, 1.894893389], [6.911508206, 0.929553971, -1.894893389], [6.911508206, -0.879848& +&839, -1.894893389], [6.911508206, 1.919745955, 0.904701405], [6.911508206, -1.870040823, 0.904701405], [6.911508206, 1.9& +&19745955, -0.904701405], [6.911508206, -1.870040823, -0.904701405], [7.90170019, 0.929553971, 0.904701405], [7.90170019,& +& -0.879848839, 0.904701405], [7.90170019, 0.929553971, -0.904701405], [7.90170019, -0.879848839, -0.904701405], [7.10054& +&6114, 2.032668428, 0.0], [7.100546114, -1.982963296, 0.0], [8.014622663, 1.118591879, 0.0], [8.014622663, -1.068886747, & +&0.0], [7.100546114, 0.024852566, 2.007815862], [7.100546114, 0.024852566, -2.007815862], [8.014622663, 0.024852566, 1.09& +&3739313], [8.014622663, 0.024852566, -1.093739313] /), shape(sxyz_toluene_xtb),order=(/2,1/)) +real(wp), parameter, dimension(728) :: sarea_toluene_xtb = (/ 0.241185721, 0.241185721, 0.617017436, 0.617017436, 0.5173& +&49488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.626409493, 0.6264094& +&93, 0.626409493, 0.626409493, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425,& +& 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.& +&610796623, 0.610796623, 0.610796623, 0.610796623, 0.241185721, 0.241185721, 0.241185721, 0.617017436, 0.617017436, 0.617& +&017436, 0.617017436, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.517349& +&488, 0.517349488, 0.517349488, 0.517349488, 0.517349488, 0.626409493, 0.626409493, 0.626409493, 0.626409493, 0.626409493& +&, 0.626409493, 0.626409493, 0.626409493, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0& +&.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.604526425, 0.610796623, 0.61& +&0796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 0.610796623, 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0.178345189, 0.178345189, 0.070423299, 0.070423299, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.1510597& +&61, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957,& +& 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.& +&176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178& +&345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.070423299, 0.180161& +&591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761& +&, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0& +&.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.17& +&8345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.17834& +&5189, 0.178345189, 0.070423299, 0.180161591, 0.180161591, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.15105976& +&1, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, & +&0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.1& +&76514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.1783& +&45189, 0.178345189, 0.178345189, 0.178345189 /) +real(wp), parameter, dimension(728) :: su_toluene_xtb = (/ -0.000612414, -0.000817383, 5.162e-06, 5.162e-06, -0.0006462,& +& -0.000264214, -0.00064326, -0.000550864, -0.0006462, -0.000264214, -0.00064326, -0.000550864, 6.6778e-05, 0.000116447, & +&6.6778e-05, 0.000116447, 8.358e-05, 0.000100081, 8.358e-05, 0.000100081, -1.8344e-05, 0.00022659, -2.1872e-05, 0.0001400& +&27, -1.8344e-05, 0.00022659, -2.1872e-05, 0.000140027, -0.000492846, 0.000111658, -0.000434552, 8.6059e-05, -0.000179768& +&, -0.000207881, -0.000179768, -0.000207881, -0.000942442, -0.000956094, -4.6861e-05, -1.384e-06, -5.9061e-05, -3.622e-06& +&, 1.8878e-05, 1.324e-05, -0.00019166, 2.3395e-05, -0.000203544, -0.000826244, -0.000743297, -0.000815706, -0.000753995, & +&-0.001148116, -0.001084034, -0.001147772, -0.001084834, -0.000491772, -0.000278457, -0.000217067, -0.000183859, -0.00044& +&1636, -0.000120778, -0.000411982, -0.00010957, -0.000187628, -0.000105213, -0.000196344, -0.000143814, -0.00054944, -0.0& +&00406315, -0.000575973, -0.000363792, -0.001031037, -9.3673e-05, -0.001078476, -6.9535e-05, -0.000105474, 0.000123083, -& +&0.000328696, -0.000833496, -0.000384996, -0.000760067, -6.1148e-05, -0.000466721, 5.8012e-05, -5.9184e-05, -3.0517e-05, & +&-0.000590601, -0.000567193, -0.00110126, -0.001065635, -0.000942442, -0.000956094, 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0.005273391, 0.007166844, 0.000639615, 0.001233389, 0.009310483, 0.010118252, 0.005877586, 0.007146423, 0.00& +&884526, 0.009098142, 0.002646044, 0.005409451, 0.002853605, 0.005756838, 0.003030178, 0.007475225, 0.003124765, 0.007721& +&489, 0.004532156, 0.005195319, 0.008506842, 0.009361082, 0.001680557, 0.002820983, 0.006541363, 0.008686141, 0.003204097& +&, 0.008367307, 0.009751834, 0.005478374, 0.005645249, 0.00208386, 0.002446139, 0.017403213, 0.011351928, 0.015676995, 0.& +&017096391, 0.008648364, 0.017049643, 0.014512247, 0.016292924, 0.014657906, 0.016402012, 0.008057641, 0.012328314, 0.010& +&428275, 0.01369762, 0.016912636, 0.017726177, 0.01774537, 0.015897754, 0.016748522, 0.017746182, 0.017755397, 0.01515981& +&9, 0.012882955, 0.015620775, 0.011835154, 0.01675957, 0.012480705, 0.016905828, 0.009404107, 0.01569781, 0.017761717, 0.& +&017680437, 0.015125729, 0.01711517, 0.012456768, 0.017348209, 0.018014587, 0.014680695, 0.015175334, 0.013477606, 0.0174& +&03213, 0.011351928, 0.015676995, 0.017096391, 0.008648364, 0.017049643, 0.014512247, 0.016292924, 0.014657906, 0.0164020& +&12, 0.010428275, 0.01369762, 0.008057641, 0.012328314, 0.017726177, 0.01774537, 0.016912636, 0.016748522, 0.015897754, 0& +&.017746182, 0.017755397, 0.015159819, 0.012882955, 0.015620775, 0.011835154, 0.01675957, 0.012480705, 0.016905828, 0.009& +&404107, 0.01569781, 0.017761717, 0.017680437, 0.015125729, 0.01711517, 0.012456768, 0.017348209, 0.018014587, 0.01468069& +&5, 0.015175334, 0.013477606, 0.019020902, 0.015683422, 0.007287429, 0.018454312, 0.007287429, 0.018454312, 0.015014715, & +&0.015014715, 0.014069837, 0.016886724, 0.014069837, 0.016886724, 0.019395309, 0.019395309, 0.006386692, 0.019151194, 0.0& +&06386692, 0.019151194, 0.018491141, 0.018491141, 0.012733197, 0.016486324, 0.012733197, 0.016486324, 0.008759155, 0.0171& +&15308, 0.008759155, 0.017115308, 0.01137647, 0.017892588, 0.01137647, 0.017892588, 0.019304229, 0.019304229, 0.010655575& +&, 0.018422113, 0.01960187, 0.018793062, 0.018793062, 0.014115266, 0.014115266, 0.015351277, 0.015351277, -0.001248357, 0& +&.002551288, 0.001076823, 0.001048171, 0.002664328, 0.001989343, 0.002659233, 0.001988108, -0.004441192, -0.004503688, -6& +&.6664e-05, -8.0091e-05, -0.003075322, -0.003095374, -0.001302643, -0.001348403, 0.002213364, 0.002203318, 0.000728441, -& +&0.000564962, 0.000700911, -0.000579088, 0.002252577, 0.000456974, 0.002237582, 0.000461011, -0.001114669, -0.001160751, & +&0.000772865, 0.000749402, -0.004852936, -0.00491954, -0.002093204, -0.002133035, 0.002779061, 0.000892572, 0.001527033, & +&0.001638285, 0.001626938, -0.002004597, -0.002044085, -0.001248357, 0.002551288, 0.001076823, 0.001048171, 0.002664328, & +&0.001989343, 0.002659233, 0.001988108, -0.004441192, -0.004503688, -0.003075322, -0.003095374, -6.6664e-05, -8.0091e-05,& +& -0.001302643, -0.001348403, 0.002213364, 0.002203318, 0.000728441, -0.000564962, 0.000700911, -0.000579088, 0.002252577& +&, 0.000456974, 0.002237582, 0.000461011, -0.001114669, -0.001160751, 0.000772865, 0.000749402, -0.004852936, -0.00491954& +&, -0.002093204, -0.002133035, 0.002779061, 0.000892572, 0.001527033, 0.001638285, 0.001626938, -0.002004597, -0.00204408& +&5, 0.000927599, -0.002080557, -0.00216048, -0.002080557, -0.00216048, 0.000729295, 0.000709475, 0.000729295, 0.000709475& +&, -0.001375939, -0.001466711, -0.001375939, -0.001466711, -0.000878888, -0.000905343, -0.000878888, -0.000905343, -0.006& +&079748, -0.006079748, -0.003390063, -0.003449391, -0.003390063, -0.003449391, -0.004233897, -0.00437303, -0.004233897, -& +&0.00437303, -0.000136717, -0.000182746, -0.000136717, -0.000182746, -0.003482686, -0.003621776, 8.6298e-05, 3.1539e-05, & +&-0.002356471, -0.002356471, 0.000291372, 0.000291372 /) diff --git a/DB/xtb/tributylphosphate.fh b/DB/xtb/tributylphosphate.fh new file mode 100644 index 0000000..965dc69 --- /dev/null +++ b/DB/xtb/tributylphosphate.fh @@ -0,0 +1,1456 @@ +!>COSMO file for tributylphosphate from xtb +real(wp), parameter :: area_tributylphosphate_xtb = 680.2102013129518, volume_tributylphosphate_xtb = 0, energy_tributyl& +&phosphate_xtb = -58.4348551151 +integer, parameter, dimension(44) :: aid_tributylphosphate_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 1& +&6, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 /) +real(wp), parameter, dimension(44,3) :: axyz_tributylphosphate_xtb = reshape(btoa*(/ [-0.01848846560958, 1.9918064302317& +&4, 2.15212710904812], [2.24545054216227, 2.64863880958905, 0.2674209301093], [-2.2986989933249, 2.59968234723572, 0.2706& +&550500689], [0.01369986873864, -1.00221802794044, 2.60821656936722], [-0.03026677325093, 3.29834421549543, 4.63542790334& +&796], [6.61902275917056, 3.13976828365515, -0.88373993686703], [-6.68332017908639, 2.98113583905207, -0.87959150428791],& +& [0.05630644618776, -5.40191833240188, 1.47761715394937], [4.83461518321062, 2.45643298276487, 1.2406404927725], [-4.881& +&923256709, 2.34730559198988, 1.24580809385175], [0.03085946277476, -2.73490315991048, 0.45076272836361], [9.375012880661& +&36, 3.01157068748536, -0.01865109179424], [-9.43500510353549, 2.79013207224994, -0.01246773137711], [0.07601391009307, -& +&7.35503536640587, -0.65318542650548], [11.20930686161846, 3.70613045200014, -2.13689223247582], [-11.28636503941026, 3.4& +&3503889497803, -2.13157495719779], [0.10129247245035, -10.05866886984553, 0.35877520766566], [6.31639629655369, 1.842736& +&63972016, -2.47422411815214], [6.17704242849982, 5.05373588334389, -1.55040015413366], [-6.28746736327983, 4.90293130978& +&171, -1.55267005497837], [-6.350673359448, 1.68663213809554, -2.46613838399859], [1.72984859314308, -5.65072075070831, 2& +&.67822263348909], [-1.61302011001538, -5.68304132068198, 2.6769570056506], [5.15912060915164, 0.51567732751992, 1.898629& +&86462245], [5.0333406873763, 3.75516646917502, 2.84266035041658], [-5.11122579311412, 3.64537953840062, 2.84425485431896& +&], [-5.15910418832575, 0.40116566576521, 1.90950736794304], [1.71355500060668, -2.35231773733178, -0.69874241685268], [-& +&1.65837596896456, -2.38493339422189, -0.69957817292468], [9.79343739101164, 1.09829597903525, 0.66789596362088], [9.6507& +&4825176667, 4.29246362672755, 1.59079343344227], [-9.74011708388776, 4.06867561393542, 1.59352533603292], [-9.8076251936& +&7153, 0.86942944066081, 0.67970424645814], [1.73780688740337, -7.04414211257835, -1.85695159686016], [-1.59018080563316,& +& -7.07589493058799, -1.85864353554795], [11.00323165818273, 2.41780278959228, -3.74514923077004], [10.85779572463825, 5.& +&63036734802152, -2.81717087789937], [13.17128543762782, 3.6077974313716, -1.48834448184704], [-10.98030650144427, 5.3648& +&056328116, -2.81810229934789], [-11.05126822664183, 2.14684525541769, -3.73595176072937], [-13.24509914666326, 3.2930139& +&7179632, -1.48131665221931], [1.77722729145571, -10.39367266967469, 1.52849260350543], [-1.56942989133538, -10.425755849& +&97493, 1.52631830003722], [0.11554479886628, -11.43568614563527, -1.18492658131545] /), shape(axyz_tributylphosphate_xtb& +&),order=(/2,1/)) +character(len=2), parameter, dimension(44) :: aelement_tributylphosphate_xtb = (/ 'p', 'o', 'o', 'o', 'o', 'c', 'c', 'c'& +&, 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h'& +&, 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(1997) :: sid_tributylphosphate_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& +& 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,& +& 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4,& +& 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5,& +& 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5,& +& 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6,& +& 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7,& +& 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7,& +& 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8,& +& 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9,& +& 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 10, 10, & +&10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, & +&10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 11, 11, 11, 11, 11, & +&11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, & +&11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, & +&12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, & +&12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, & +&13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, & +&13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, & +&14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, & +&14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, & +&15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, & +&15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, & +&15, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, & +&16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, & +&16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 17, 17, 17, 17, 17, 17, 17, & +&17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, & +&17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, & +&17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, & +&18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 19, 19, 19, 19, 19, 19, 19, 19, & +&19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 20, & +&20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, & +&20, 20, 20, 20, 20, 20, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, & +&21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, & +&22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 23, 23, 23, 23, 23, 23, 23, 23, & +&23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, & +&23, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, & +&24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, & +&25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 26, 26, 26, 26, 26, 26, 26, 26, 26, & +&26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 27, & +&27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, & +&27, 27, 27, 27, 27, 27, 27, 27, 27, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, & +&28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, & +&29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 30, 30, 30, 30, & +&30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, & +&30, 30, 30, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, & +&31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, & +&32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, & +&33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 34, 34, 34, 34, 34, 34, & +&34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, & +&34, 34, 34, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, & +&35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, & +&36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 37, 37, 37, 37, 37, 37, 37, 37, & +&37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, & +&37, 37, 37, 37, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, & +&38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, & +&39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 40, 40, 40, 40, 40, & +&40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, & +&40, 40, 40, 40, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, & +&41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, & +&42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 43, 43, 43, 43, 43, 43, 43, & +&43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, & +&43, 43, 43, 43, 43, 43, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, & +&44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44 /) +real(wp), parameter, dimension(1997,3) :: sxyz_tributylphosphate_xtb = reshape(btoa*(/ [-0.018488466, 5.972914758, 2.152& +&127109], [-0.018488466, 1.99180643, -1.828981218], [2.280005499, -0.306687534, 4.450621074], [-2.31698243, -0.306687534,& +& 4.450621074], [0.718476932, 1.254841033, -1.690136224], [-0.755453863, 1.254841033, -1.690136224], [0.718476932, 5.8340& +&69763, 2.889092506], [-0.755453863, 5.834069763, 2.889092506], [0.718476932, 5.834069763, 1.415161712], [-0.755453863, 5& +&.834069763, 1.415161712], [2.73015252, 4.740447415, 3.011876482], [-2.767129451, 4.740447415, 3.011876482], [2.73015252,& +& 2.851555803, 4.900768094], [-2.767129451, 2.851555803, 4.900768094], [2.73015252, 1.132057057, 4.900768094], [-2.767129& +&451, 1.132057057, 4.900768094], [1.556794191, 0.416523774, 5.451550183], [-1.593771122, 0.416523774, 5.451550183], [-1.5& +&93771122, 5.291229504, 0.576844453], [3.280934608, 0.416523774, 3.727409765], [-3.31791154, 0.416523774, 3.727409765], [& +&1.885950459, 5.487852182, 2.152127109], [-1.92292739, 5.487852182, 2.152127109], [-0.018488466, 0.087367506, 5.648172861& +&], [-0.018488466, 5.487852182, 0.247688185], [2.245450542, 6.109820454, 0.26742093], [2.245450542, 2.64863881, -3.193760& +&714], [0.247136388, 4.646952964, -1.730893224], [0.247136388, 0.650324656, -1.730893224], [2.886169381, 3.289357649, -3.& +&073048664], [1.604731703, 3.289357649, -3.073048664], [2.886169381, 2.00791997, -3.073048664], [1.604731703, 2.00791997,& +& -3.073048664], [2.886169381, 5.989108404, 0.908139769], [1.604731703, 5.989108404, 0.908139769], [2.886169381, 5.989108& +&404, -0.373297909], [1.604731703, 5.989108404, -0.373297909], [-0.144222117, 5.038311469, -0.480046484], [-0.144222117, & +&3.396106224, -2.122251729], [-0.144222117, 1.901171395, -2.122251729], [2.992917957, 5.038311469, 2.657093589], [2.99291& +&7957, 5.038311469, -2.122251729], [1.497983128, 5.038311469, -2.122251729], [2.992917957, 0.25896615, -2.122251729], [1.& +&497983128, 0.25896615, -2.122251729], [3.615003683, 4.018191951, -2.601102516], [0.875897401, 4.018191951, -2.601102516]& +&, [3.615003683, 1.279085669, -2.601102516], [0.875897401, 1.279085669, -2.601102516], [0.875897401, 5.517162256, 1.63697& +&4071], [3.615003683, 5.517162256, -1.102132211], [0.875897401, 5.517162256, -1.102132211], [3.615003683, -0.219884637, -& +&1.102132211], [0.589728441, 5.688106312, 0.26742093], [0.589728441, 2.64863881, -2.772046572], [2.245450542, 4.304360911& +&, -2.772046572], [2.245450542, 0.992916708, -2.772046572], [2.245450542, 5.688106312, 1.923143032], [2.245450542, 5.6881& +&06312, -1.388301172], [2.245450542, -0.390828692, -1.388301172], [-2.298698993, 6.060863991, 0.27065505], [-2.298698993,& +& 2.599682347, -3.190526594], [-0.300384839, 4.597996501, -1.727659104], [-0.300384839, 0.601368193, -1.727659104], [-1.6& +&57980154, 3.240401186, -3.069814544], [-2.939417832, 3.240401186, -3.069814544], [-1.657980154, 1.958963508, -3.06981454& +&4], [-2.939417832, 1.958963508, -3.069814544], [-1.657980154, 5.940151942, 0.911373889], [-2.939417832, 5.940151942, 0.9& +&11373889], [-1.657980154, 5.940151942, -0.370063789], [-2.939417832, 5.940151942, -0.370063789], [0.090973666, 4.9893550& +&07, -0.476812364], [0.090973666, 3.347149762, -2.119017609], [0.090973666, 1.852214933, -2.119017609], [-3.046166408, 4.& +&989355007, 2.660327709], [-1.551231579, 4.989355007, -2.119017609], [-3.046166408, 4.989355007, -2.119017609], [-1.55123& +&1579, 0.210009688, -2.119017609], [-3.046166408, 0.210009688, -2.119017609], [-0.929145852, 3.969235488, -2.597868396], & +&[-3.668252134, 3.969235488, -2.597868396], [-0.929145852, 1.230129206, -2.597868396], [-3.668252134, 1.230129206, -2.597& +&868396], [-0.929145852, 5.468205794, 1.640208191], [-0.929145852, 5.468205794, -1.098898091], [-3.668252134, 5.468205794& +&, -1.098898091], [-3.668252134, -0.268841099, -1.098898091], [-0.642976892, 5.639149849, 0.27065505], [-0.642976892, 2.5& +&99682347, -2.768812452], [-2.298698993, 4.255404449, -2.768812452], [-2.298698993, 0.943960246, -2.768812452], [-2.29869& +&8993, 5.639149849, 1.926377152], [-2.298698993, 5.639149849, -1.385067052], [-2.298698993, -0.439785155, -1.385067052], & +&[3.474881513, -1.002218028, 2.608216569], [-3.447481775, -1.002218028, 2.608216569], [0.013699869, -1.002218028, 6.06939& +&8213], [2.012014023, -3.000532182, 4.606530723], [-1.984614285, -3.000532182, 4.606530723], [0.654418708, -0.361499189, & +&5.948686164], [-0.62701897, -0.361499189, 5.948686164], [0.654418708, -1.642936867, 5.948686164], [-0.62701897, -1.64293& +&6867, 5.948686164], [3.354169463, -0.361499189, 3.248935408], [-3.326769726, -0.361499189, 3.248935408], [3.354169463, -& +&1.642936867, 3.248935408], [-3.326769726, -1.642936867, 3.248935408], [3.354169463, -1.642936867, 1.96749773], [-3.32676& +&9726, -1.642936867, 1.96749773], [2.403372528, -0.254750613, 4.997889229], [-2.375972791, -0.254750613, 4.997889229], [2& +&.403372528, -1.749685442, 4.997889229], [-2.375972791, -1.749685442, 4.997889229], [0.761167283, -3.391890687, 4.9978892& +&29], [-0.733767546, -3.391890687, 4.997889229], [1.38325301, 0.367335113, 5.476740016], [-1.355853272, 0.367335113, 5.47& +&6740016], [1.38325301, -2.371771169, 5.476740016], [-1.355853272, -2.371771169, 5.476740016], [2.882223315, 0.367335113,& +& 3.97776971], [-2.854823578, 0.367335113, 3.97776971], [2.882223315, -2.371771169, 3.97776971], [-2.854823578, -2.371771& +&169, 3.97776971], [3.053167371, -2.65794013, 2.608216569], [-3.025767633, -2.65794013, 2.608216569], [1.66942197, -1.002& +&218028, 5.647684071], [-1.642022233, -1.002218028, 5.647684071], [3.053167371, -1.002218028, 4.263938671], [-3.025767633& +&, -1.002218028, 4.263938671], [0.013699869, -2.65794013, 5.647684071], [3.430914871, 3.298344215, 4.635427903], [-3.4914& +&48417, 3.298344215, 4.635427903], [-0.030266773, 6.75952586, 4.635427903], [-0.030266773, 3.298344215, 8.096609547], [1.& +&968047381, 5.296658369, 6.633742057], [-2.028580927, 5.296658369, 6.633742057], [1.968047381, 1.300030062, 6.633742057],& +& [-2.028580927, 1.300030062, 6.633742057], [1.968047381, 5.296658369, 2.637113749], [-2.028580927, 5.296658369, 2.637113& +&749], [0.610452066, 3.939063055, 7.975897498], [-0.670985612, 3.939063055, 7.975897498], [0.610452066, 2.657625376, 7.97& +&5897498], [-0.670985612, 2.657625376, 7.975897498], [0.610452066, 6.63881381, 5.276146742], [-0.670985612, 6.63881381, 5& +&.276146742], [0.610452066, 6.63881381, 3.994709064], [-0.670985612, 6.63881381, 3.994709064], [3.310202821, 3.939063055,& +& 5.276146742], [-3.370736368, 3.939063055, 5.276146742], [3.310202821, 2.657625376, 5.276146742], [-3.370736368, 2.65762& +&5376, 5.276146742], [2.359405886, 5.688016875, 5.382895318], [-2.419939433, 5.688016875, 5.382895318], [2.359405886, 0.9& +&08671556, 5.382895318], [-2.419939433, 0.908671556, 5.382895318], [2.359405886, 5.688016875, 3.887960489], [-2.419939433& +&, 5.688016875, 3.887960489], [2.359405886, 4.04581163, 7.025100563], [-2.419939433, 4.04581163, 7.025100563], [2.3594058& +&86, 2.550876801, 7.025100563], [-2.419939433, 2.550876801, 7.025100563], [0.717200641, 5.688016875, 7.025100563], [-0.77& +&7734188, 5.688016875, 7.025100563], [0.717200641, 0.908671556, 7.025100563], [-0.777734188, 0.908671556, 7.025100563], [& +&0.717200641, 5.688016875, 2.245755244], [-0.777734188, 5.688016875, 2.245755244], [1.339286368, 4.667897356, 7.50395135]& +&, [-1.399819914, 4.667897356, 7.50395135], [1.339286368, 1.928791075, 7.50395135], [-1.399819914, 1.928791075, 7.5039513& +&5], [1.339286368, 6.166867662, 6.004981044], [-1.399819914, 6.166867662, 6.004981044], [1.339286368, 0.429820769, 6.0049& +&81044], [-1.399819914, 0.429820769, 6.004981044], [1.339286368, 6.166867662, 3.265874762], [-1.399819914, 6.166867662, 3& +&.265874762], [2.838256673, 4.667897356, 6.004981044], [-2.89879022, 4.667897356, 6.004981044], [2.838256673, 1.928791075& +&, 6.004981044], [-2.89879022, 1.928791075, 6.004981044], [2.838256673, 4.667897356, 3.265874762], [-2.89879022, 4.667897& +&356, 3.265874762], [1.625455328, 6.337811718, 4.635427903], [-1.685988875, 6.337811718, 4.635427903], [3.009200729, 4.95& +&4066317, 4.635427903], [-3.069734275, 4.954066317, 4.635427903], [3.009200729, 1.642622114, 4.635427903], [-3.069734275,& +& 1.642622114, 4.635427903], [1.625455328, 3.298344215, 7.674895405], [-1.685988875, 3.298344215, 7.674895405], [3.009200& +&729, 3.298344215, 6.291150005], [-3.069734275, 3.298344215, 6.291150005], [-0.030266773, 4.954066317, 7.674895405], [-0.& +&030266773, 1.642622114, 7.674895405], 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0.018363731, 0.019487713, 0& +&.016698595, 0.018026384, 0.017434653, 0.018845946, 0.019755058, 0.020033273, 0.018262734, 0.019758747, 0.01547583, 0.018& +&570298, 0.028045536, 0.026129673, 0.029418661, 0.026885258, 0.0255116, 0.025199542, 0.027026585, 0.026565171, 0.02773911& +&2, 0.026689831, 0.028988164, 0.027968917, 0.028906442, 0.030250124, 0.026417253, 0.025365718, 0.02400346, 0.02806674, 0.& +&025776171, 0.028775992, 0.027889206, 0.024419647, 0.02385548, 0.02816562, 0.02686881, 0.029590105, 0.027581272, 0.029755& +&208, 0.025804822, 0.029314803, 0.026589444, 0.029904728, 0.026566892, 0.025483842, 0.027130488, 0.024410911, 0.023995675& +&, 0.027743183, 0.028659633, 0.023726959, 0.020910213, 0.023586214, 0.021771524, 0.024446399, 0.019877911, 0.020997816, 0& +&.023146598, 0.02318929, 0.023880368, 0.023426259, 0.024112281, 0.021440721, 0.024273446, 0.02183127, 0.024576346, 0.0220& +&33405, 0.022999874, 0.022817009, 0.023853853, 0.018641257, 0.022677942, 0.020399397, 0.022514361, 0.019706299, 0.0236965& +&04, 0.024355236, 0.022284788, 0.023875345, 0.022817632, 0.024389582, 0.020568284, 0.024240003, 0.022573167, 0.024383774,& +& 0.021744294, 0.023138797, 0.023723255, 0.026137241, 0.02202823, 0.025177451, 0.024353144, 0.025695488, 0.022541748, 0.0& +&21186052, 0.022730226, 0.021830688, 0.024083291, 0.025988003, 0.025717094, 0.026357983, 0.026153687, 0.026091819, 0.0251& +&04836, 0.025660625, 0.024534929, 0.024336062, 0.023894522, 0.023516466, 0.022518962, 0.023668347, 0.023539652, 0.0218147& +&48, 0.025485272, 0.024312284, 0.025434573, 0.025667275, 0.025087291, 0.025965571, 0.025992442, 0.025017923, 0.026318701,& +& 0.025728001, 0.023525224, 0.025170462, 0.026052214, 0.021931595, 0.022692457, 0.023278469, 0.026182881, 0.022041893, 0.& +&025211657, 0.024390961, 0.025722284, 0.021188321, 0.02254805, 0.021854611, 0.022751977, 0.024147735, 0.024666074, 0.0260& +&34152, 0.025761033, 0.026397939, 0.026197381, 0.026116293, 0.025148301, 0.025702146, 0.024568057, 0.024368666, 0.0253692& +&25, 0.023851331, 0.022561807, 0.023556387, 0.023680006, 0.021845143, 0.023569646, 0.025455916, 0.024359661, 0.025475097,& +& 0.025713114, 0.025127138, 0.025970216, 0.026030482, 0.025068075, 0.026350995, 0.02577121, 0.023547942, 0.025210579, 0.0& +&26084722, 0.021893913, 0.022723813, 0.023336233, 0.028131319, 0.031133016, 0.029721636, 0.029721331, 0.031043933, 0.0310& +&4522, 0.030941089, 0.030943297, 0.027441285, 0.027442119, 0.02870772, 0.028708141, 0.027747167, 0.02769431, 0.027249148,& +& 0.02724584, 0.028691452, 0.028686752, 0.029578198, 0.029562996, 0.029947075, 0.02994409, 0.030062689, 0.030063817, 0.03& +&0240138, 0.03023125, 0.030461228, 0.030463858, 0.026433693, 0.026436547, 0.029277064, 0.029277507, 0.029003496, 0.028989& +&963, 0.028106643, 0.028106577, 0.027759389, 0.027736612, 0.030652023, 0.030654691, 0.02870527, 0.028671234, 0.030599975,& +& 0.025892292, 0.029511137 /) diff --git a/DB/xtb/triethylamine.fh b/DB/xtb/triethylamine.fh new file mode 100644 index 0000000..1fcd540 --- /dev/null +++ b/DB/xtb/triethylamine.fh @@ -0,0 +1,720 @@ +!>COSMO file for triethylamine from xtb +real(wp), parameter :: area_triethylamine_xtb = 329.1202828397352, volume_triethylamine_xtb = 0, energy_triethylamine_xt& +&b = -23.4202740938 +integer, parameter, dimension(22) :: aid_triethylamine_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 1& +&7, 18, 19, 20, 21, 22 /) +real(wp), parameter, dimension(22,3) :: axyz_triethylamine_xtb = reshape(btoa*(/ [-0.00012767116647, -0.00015769136678, & +&0.04583650750921], [-2.62236468941081, -0.33699633777245, -0.82380251494306], [1.01316697650662, 2.44397767034359, -0.81& +&75494249648], [1.60359552953838, -2.09538443884912, -0.83975112744491], [-4.52600125568013, 1.08932707290541, 0.80139278& +&400843], [3.21259538199598, 3.36975390412267, 0.79632276956129], [1.31878987169126, -4.47009089525027, 0.76613984362862]& +&, [-2.81804904632314, 0.22884135920786, -2.8322634222262], [-3.07714083947173, -2.35540962418464, -0.74366896886066], [1& +&.58582535485601, 2.34187726836385, -2.83092216816162], [-0.50658275128126, 3.84661388883647, -0.71764010970413], [1.2129& +&9346933247, -2.53141715212965, -2.85203218872477], [3.57887969167889, -1.48071944452121, -0.75294475814725], [-4.4408635& +&308223, 0.42257582807625, 2.75836857445077], [-4.1773732360581, 3.12850361352954, 0.80319888535816], [-6.44486859869673,& +& 0.78341767647446, 0.08677025949285], [2.60784099788886, 3.61707807778898, 2.75965949651676], [4.8045985913552, 2.048756& +&28917914, 0.7776026566557], [3.9010140930786, 5.18907094167239, 0.08750359763182], [1.85268307112529, -4.0789982586166, & +&2.72667736474334], [-0.62171274203348, -5.18715686599058, 0.76107220561587], [2.54310133189658, -5.9734628818192, 0.0400& +&2973800449] /), shape(axyz_triethylamine_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(22) :: aelement_triethylamine_xtb = (/ 'n', 'c', 'c', 'c', 'c', 'c', 'c', 'h', 'h& +&', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(981) :: sid_triethylamine_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& +&, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& +&, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3& +&, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4& +&, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5& +&, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5& +&, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6& +&, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6& +&, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7& +&, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7& +&, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8& +&, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9& +&, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, & +&10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, & +&11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 12, & +&12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, & +&12, 12, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, & +&13, 13, 13, 13, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, & +&14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, & +&15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 16, 16, 16, 16, 16, 16, 16, 16, & +&16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, & +&16, 16, 16, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, & +&17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, & +&18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 19, 19, 19, 19, 19, 19, 19, & +&19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, & +&19, 19, 19, 19, 19, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, & +&20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, & +&21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 22, 22, 22, 22, & +&22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, & +&22, 22, 22, 22, 22, 22, 22, 22, 22 /) +real(wp), parameter, dimension(981,3) :: sxyz_triethylamine_xtb = reshape(btoa*(/ [-0.000127671, -0.000157691, 4.2331189& +&24], [-0.000127671, -0.000157691, -4.141445909], [-2.417656302, -2.417686322, 2.463365138], [0.775003774, 0.774973754, 4& +&.08708341], [-0.775259116, 0.774973754, 4.08708341], [0.775003774, -0.775289136, 4.08708341], [-0.775259116, -0.77528913& +&6, 4.08708341], [-0.775259116, 0.774973754, -3.995410395], [-0.775259116, -0.775289136, -3.995410395], [2.890860245, -0.& +&904431862, 2.936824423], [-0.904401842, 2.890830225, 2.936824423], [-0.904401842, -2.891145607, 2.936824423], [1.6567359& +&02, 1.656705882, 3.516130477], [-1.656991244, 1.656705882, 3.516130477], [1.656735902, -1.657021264, 3.516130477], [-1.6& +&56991244, -1.657021264, 3.516130477], [-1.656991244, 3.470136279, 1.70270008], [2.002938552, -0.000157691, 3.722935873],& +& [-2.003193894, -0.000157691, 3.722935873], [3.676971694, -0.000157691, 2.048902731], [-0.000127671, 2.002908532, 3.7229& +&35873], [-0.000127671, -2.003223914, 3.722935873], [-2.622364689, -4.568243387, -0.823802515], [-2.622364689, -0.3369963& +&38, -5.055049564], [-5.065276312, -2.779907961, 1.619109108], [-5.065276312, 2.105915285, -3.266714138], [-5.065276312, & +&-2.779907961, -3.266714138], [-1.839094704, -1.120266324, 3.259875711], [-1.839094704, 0.446273648, -4.907480741], [-3.4& +&05634675, 0.446273648, -4.907480741], [-1.839094704, -1.120266324, -4.907480741], [-3.405634675, -1.120266324, -4.907480& +&741], [-3.405634675, -4.420674564, -0.040532529], [-3.405634675, 3.746681888, -1.607072501], [-1.839094704, -4.420674564& +&, -1.607072501], [-3.405634675, -4.420674564, -1.607072501], [-6.706042915, -1.120266324, -1.607072501], [-5.543706713, & +&-3.258338362, 0.089966139], [-5.543706713, -3.258338362, -1.737571169], [-5.543706713, 0.576772316, -3.745144539], [-5.5& +&43706713, -1.250764992, -3.745144539], [-1.708596035, -3.258338362, 2.097539509], [-3.536133343, -3.258338362, 2.0975395& +&09], [-1.708596035, 2.584345686, -3.745144539], [-3.536133343, 2.584345686, -3.745144539], [-1.708596035, -3.258338362, & +&-3.745144539], [-3.536133343, -3.258338362, -3.745144539], [-4.296624605, -2.011256253, 2.682928023], [-0.948104774, 1.3& +&37263578, -4.330533053], [-4.296624605, 1.337263578, 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3.820416678], [1.852683071, -6.08681412, 3.820416678], [-2.908105145, -5.187156& +&866, 0.761072206], [-0.621712742, -7.473549269, 0.761072206], [-1.941762011, -3.867107597, 2.081121475], [-1.941762011, & +&-6.507206135, 2.081121475], [-1.941762011, -6.507206135, -0.558977064], [-1.044959724, -5.610403848, 2.967724467], [-1.0& +&44959724, -5.610403848, -1.445580056], [-1.044959724, -7.393809128, 1.184319188], [-1.044959724, -7.393809128, 0.3378252& +&23], [-2.828365004, -4.763909884, 1.184319188], [-2.828365004, -5.610403848, 1.184319188], [-2.828365004, -4.763909884, & +&0.337825223], [-2.828365004, -5.610403848, 0.337825223], [-2.200286182, -6.765730306, 1.254835317], [-2.200286182, -6.76& +&5730306, 0.267309094], [-2.200286182, -4.693393755, 2.339645645], [-2.200286182, -5.680919977, 2.339645645], [-2.2002861& +&82, -4.693393755, -0.817501234], [-2.200286182, -5.680919977, -0.817501234], [-1.115475853, -6.765730306, 2.339645645], & +&[-1.115475853, -6.765730306, -0.817501234], [-1.526414147, -4.282455461, 2.655965594], [-1.526414147, -6.091858271, 2.65& +&5965594], [-1.526414147, -6.091858271, -1.133821183], [-1.526414147, -7.082050255, 1.665773611], [-1.526414147, -7.08205& +&0255, -0.143629199], [-2.516606131, -4.282455461, 1.665773611], [-2.516606131, -6.091858271, 1.665773611], [-2.516606131& +&, -4.282455461, -0.143629199], [-2.516606131, -6.091858271, -0.143629199], [-1.715452055, -7.194972728, 0.761072206], [-& +&2.629528604, -4.093417553, 0.761072206], [-2.629528604, -6.280896179, 0.761072206], [-1.715452055, -5.187156866, 2.76888& +&8067], [-1.715452055, -5.187156866, -1.246743656], [-2.629528604, -5.187156866, 1.854811519], [-2.629528604, -5.18715686& +&6, -0.332667108], [-0.621712742, -7.194972728, 1.854811519], [-0.621712742, -7.194972728, -0.332667108], [4.829493735, -& +&5.973462882, 0.040029738], [2.543101332, -8.259855285, 0.040029738], [2.543101332, -5.973462882, -2.246362665], [3.86315& +&0601, -7.293512151, 1.360079007], [3.863150601, 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-0.001654532, -0.005890764, 0.008330662, 0.& +&006295639, 0.003632562, -0.001359548, 0.008036989, 0.006551757, -0.017957174, 0.001436695, -0.012954071, 0.003739779, -0& +&.001667693, 0.00680501, 0.003056458, -0.003538638, 0.008161022, 0.001042676, 0.008143987, -0.010277067, 0.007049503, 0.0& +&01242268, 0.004996791, 0.00523622, 0.001108717, -0.003799057, 0.002357484, -0.005819284, 0.005089462, 0.006730357, 0.007& +&240353, 0.006379084, 0.006989285, 0.006405969, 0.006766349, 0.005185168, 0.005611915, 0.003073072, 0.004212152, 0.000824& +&592, -0.008433751, 0.00279211, 0.003128105, 0.001589942, 0.003778403, 0.005984539, 0.005693434, 0.00674505, 0.004842164,& +& 0.006439384, 0.005864713, 0.005677851, 0.007214304, 0.003944601, 0.000479376, 0.00659171, 0.005618129, -0.00241992, -0.& +&004582618, -0.002726613, 0.006428488, 0.009241545, -0.000184063, 0.008433036, 0.008143451, 0.004677602, 0.00324803, 0.00& +&1346587, -0.001598063, 0.009517611, 0.008679358, 0.009410426, 0.008595262, 0.007342703, 0.007359751, 0.005047963, 0.0093& +&01889, 0.005148104, 0.009216601, 0.005407736, 0.006144679, 0.002415694, 0.008304528, 0.007188269, 0.007709481, 0.0065161& +&84, 0.006166254, 0.003159722, 0.009351533, 0.007317909, 0.009118155, 0.007205071, 0.008060335, 0.007993594, 0.009685101,& +& 0.007377118, 0.008701545, 0.003028303, 0.005643275, 0.005332525, 0.008744663, 0.008410792, 0.003600551, 0.005839985, 0.& +&001008466, -0.009916434, 0.008510065, 0.004422652, 0.005138508, 0.003342765, 0.007440639, 0.00608571, -0.017632028, 0.00& +&3772087, 0.005944682, -0.003079325, 0.007406275, 0.005593289, -0.002602315, 0.007977957, 0.002326348, -0.002242149, -0.0& +&06433096, 0.00829491, 0.006881008, 0.003608519, -0.001460781, 0.008449574, 0.005739417, -0.006480664, -0.018649344, 0.00& +&7738323, 0.0029943, -0.012007619, 0.007707723, -0.000979129, 0.007072453, 0.002882778, 0.00646478, -0.003277133, 0.00074& +&3319, 0.007768106, -0.011590247, 0.006854073, 0.00594381, 0.005553474, -0.00867067, 0.006245821, 0.005230807, 0.00193332& +&1, -0.003268138, 0.006306536, 0.005953837, 0.00392166, 0.006202868, 0.005731269, 0.006650604, 0.00719829, 0.006936055, -& +&0.000129051, 0.004441403, 0.002198846, 0.004010992, 0.005342862, 0.003302836, -0.005851208, 0.004422183, 0.001934058, 0.& +&006672745, 0.005876011, -0.000882798, 0.006407198, 0.004897374, 0.006372018, 0.006987097, 0.001685869, 0.007137455, 0.00& +&1278266, -0.000780504, 0.003943042, 0.00561582, 0.005157975, 0.004059083, 0.007228551, 0.008780535, -3.6362e-05, 0.00875& +&2592, 0.008398822, 0.003369152, 0.003493472, 0.000791216, 0.009182092, 0.007995253, 0.009141425, 0.008011823, 0.00578126& +&9, 0.008105486, 0.005971973, 0.008078756, 0.009552987, 0.009454542, 0.007404961, 0.003938323, 0.006840984, 0.007901262, & +&0.007585486, 0.005849028, 0.007254639, 0.006436142, 0.002018493, 0.009239302, 0.006228162, 0.009082354, 0.006397292, 0.0& +&08716085, 0.003696948, 0.00852572, 0.009666721, 0.006576664, 0.009187358, 0.003964604, 0.006673483, 0.006625575, 0.00502& +&8515, 0.008060876, 0.00800938 /) diff --git a/DB/xtb/trimethylbenzene.fh b/DB/xtb/trimethylbenzene.fh new file mode 100644 index 0000000..873788f --- /dev/null +++ b/DB/xtb/trimethylbenzene.fh @@ -0,0 +1,684 @@ +!>COSMO file for trimethylbenzene from xtb +real(wp), parameter :: area_trimethylbenzene_xtb = 341.3049896311809, volume_trimethylbenzene_xtb = 0, energy_trimethylb& +&enzene_xtb = -25.3938496641 +integer, parameter, dimension(21) :: aid_trimethylbenzene_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16& +&, 17, 18, 19, 20, 21 /) +real(wp), parameter, dimension(21,3) :: axyz_trimethylbenzene_xtb = reshape(btoa*(/ [0.7097525004168, -0.40825416219562,& +& 0.0], [-0.4709703325723, 0.22008325334181, -2.29962928269645], [-0.4709703325723, 0.22008325334181, 2.29962928269645], & +&[-2.82325079903321, 1.4207352977591, -2.27075982983681], [-2.82325079903321, 1.4207352977591, 2.27075982983681], [3.2530& +&5595268518, -1.6893026385552, 0.0], [-4.00574153773271, 2.01014071482467, 0.0], [0.76903216335556, -0.36766629910964, -4& +&.79484611903016], [0.76903216335556, -0.36766629910964, 4.79484611903016], [-3.7293298541794, 1.89898267632778, -4.05256& +&153217694], [-3.7293298541794, 1.89898267632778, 4.05256153217694], [3.51124799206132, -2.8759634569844, 1.6692014757921& +&4], [3.51124799206132, -2.8759634569844, -1.66920147579214], [4.78836608899222, -0.29159881136661, 0.0], [-5.83643374588& +&089, 2.94154429288659, 0.0], [-0.33746821224558, 0.40608928190081, -6.35791690730418], [0.94802546235973, -2.41080881119& +&596, -5.09539874775429], [2.67921802970918, 0.4255931381044, -4.90180370934288], [0.94802546235973, -2.41080881119596, 5& +&.09539874775429], [2.67921802970918, 0.4255931381044, 4.90180370934288], [-0.33746821224558, 0.40608928190081, 6.3579169& +&0730418] /), shape(axyz_trimethylbenzene_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(21) :: aelement_trimethylbenzene_xtb = (/ 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c',& +& 'c', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +integer, parameter, dimension(935) :: sid_trimethylbenzene_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& +&, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3& +&, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4& +&, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5& +&, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5& +&, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6& +&, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7& +&, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7& +&, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8& +&, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8& +&, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9& +&, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9& +&, 9, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10,& +& 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11,& +& 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12,& +& 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 13, 13,& +& 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13,& +& 13, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14,& +& 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15,& +& 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 16, 16, 16, 16, 16,& +& 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16,& +& 16, 16, 16, 16, 16, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17,& +& 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18,& +& 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 19, 19, 19, 19,& +& 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19,& +& 19, 19, 19, 19, 19, 19, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20,& +& 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21,& +& 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21 /) +real(wp), parameter, dimension(935,3) :: sxyz_trimethylbenzene_xtb = reshape(btoa*(/ [0.7097525, 3.822992887, 0.0], [0.7& +&097525, -4.639501212, 0.0], [3.152664123, 2.034657461, 2.442911623], [3.152664123, 2.034657461, -2.442911623], [1.493022& +&486, 3.675424064, 0.783269986], [-0.073517485, 3.675424064, 0.783269986], [1.493022486, -4.491932388, 0.783269986], [-0.& +&073517485, -4.491932388, 0.783269986], [1.493022486, 3.675424064, -0.783269986], [-0.073517485, 3.675424064, -0.78326998& +&6], [1.493022486, -4.491932388, -0.783269986], [-0.073517485, -4.491932388, -0.783269986], [3.631094524, 2.513087862, 0.& +&913768654], [-2.211589523, -3.329596186, 0.913768654], [3.631094524, 2.513087862, -0.913768654], [-2.211589523, -3.32959& +&6186, -0.913768654], [2.384012416, 3.098476376, 1.674259915], [-0.964507415, -3.9149847, 1.674259915], [2.384012416, 3.0& +&98476376, -1.674259915], [-0.964507415, -3.9149847, -1.674259915], [4.216483038, 1.266005753, 1.674259915], [4.216483038& +&, 1.266005753, -1.674259915], [2.733850042, 3.307453137, 0.0], [-1.314345041, -4.123961462, 0.0], [-3.005954799, -2.4323& +&51704, 0.0], [0.7097525, -4.123961462, 2.024097542], [0.7097525, -4.123961462, -2.024097542], [-0.470970333, 4.451330303& +&, -2.299629283], [-0.470970333, -4.011163796, -2.299629283], [-2.913881956, -2.22282837, 0.14328234], [-2.913881956, -2.& +&22282837, -4.742540906], [0.312299653, 4.303761479, -1.516359297], [0.312299653, -3.863594972, -1.516359297], [-1.254240& +&318, -3.863594972, -1.516359297], [0.312299653, 4.303761479, -3.082899269], [0.312299653, -3.863594972, -3.082899269], [& +&-1.254240318, -3.863594972, -3.082899269], [2.450371691, 3.141425277, -1.385860629], [-3.392312356, -2.70125877, -1.3858& +&60629], [2.450371691, 3.141425277, -3.213397937], [-3.392312356, -2.70125877, -3.213397937], [-3.392312356, -0.693685401& +&, -5.220971307], [0.442798321, 3.141425277, -5.220971307], [-1.384738986, 3.141425277, -5.220971307], [1.203289583, 3.72& +&6813791, -0.625369367], [-2.145230248, -3.286647284, -0.625369367], [1.203289583, 3.726813791, -3.973889198], [-2.145230& +&248, -3.286647284, -3.973889198], [-3.97770087, -1.454176662, -3.973889198], [1.553127209, 3.935790553, -2.299629283], [& +&-2.495067874, -3.495624046, -2.299629283], [3.244736967, 2.244180795, -2.299629283], [-4.186677632, -1.804014288, -2.299& +&629283], [-0.470970333, 3.935790553, -0.275531741], [-0.470970333, 3.935790553, -4.323726824], [-0.470970333, 4.45133030& +&3, 2.299629283], [-0.470970333, -4.011163796, 2.299629283], [-2.913881956, -2.22282837, 4.742540906], [-2.913881956, -2.& +&22282837, -0.14328234], [0.312299653, 4.303761479, 3.082899269], [0.312299653, -3.863594972, 3.082899269], [-1.254240318& +&, -3.863594972, 3.082899269], [0.312299653, 4.303761479, 1.516359297], [0.312299653, -3.863594972, 1.516359297], [-1.254& +&240318, -3.863594972, 1.516359297], [2.450371691, 3.141425277, 3.213397937], [-3.392312356, -2.70125877, 3.213397937], [& +&2.450371691, 3.141425277, 1.385860629], [-3.392312356, -2.70125877, 1.385860629], [-3.392312356, -0.693685401, 5.2209713& +&07], [0.442798321, 3.141425277, 5.220971307], [-1.384738986, 3.141425277, 5.220971307], [1.203289583, 3.726813791, 3.973& +&889198], [-2.145230248, -3.286647284, 3.973889198], [1.203289583, 3.726813791, 0.625369367], [-2.145230248, -3.286647284& +&, 0.625369367], [-3.97770087, -1.454176662, 3.973889198], [1.553127209, 3.935790553, 2.299629283], [-2.495067874, -3.495& +&624046, 2.299629283], [3.244736967, 2.244180795, 2.299629283], [-4.186677632, -1.804014288, 2.299629283], [-0.470970333,& +& 3.935790553, 4.323726824], [-0.470970333, 3.935790553, 0.275531741], [-7.054497848, 1.420735298, -2.27075983], [-2.8232& +&50799, 5.651982347, -2.27075983], [-2.823250799, -2.810511752, -2.27075983], [-2.823250799, 1.420735298, -6.502006879], & +&[-0.380339176, 3.863646921, 0.172151793], [-0.380339176, 3.863646921, -4.713671453], [-5.266162422, 3.863646921, -4.7136& +&71453], [-5.266162422, -1.022176325, -4.713671453], [-2.039980813, 2.204005284, -6.354438056], [-3.606520785, 2.20400528& +&4, -6.354438056], [-3.606520785, 0.637465312, -6.354438056], [-2.039980813, 5.504413524, -1.487489844], [-3.606520785, 5& +&.504413524, -1.487489844], [-3.606520785, -2.662942928, -1.487489844], [-2.039980813, 5.504413524, -3.054029816], [-3.60& +&6520785, 5.504413524, -3.054029816], [-3.606520785, -2.662942928, -3.054029816], 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0.178345189, 0.178345189, 0.178345189, 0.178345189 /) +real(wp), parameter, dimension(935) :: su_trimethylbenzene_xtb = (/ -0.001127854, -0.000122853, -0.000260601, -0.0002606& +&01, -0.001207356, -6.2425e-05, 1.7e-08, -0.000675791, -0.001207356, -6.2425e-05, 1.7e-08, -0.000675791, -0.000307051, -0& +&.000893131, -0.000307051, -0.000893131, -0.000867859, -0.000910395, -0.000867859, -0.000910395, 7.157e-06, 7.157e-06, -0& +&.000899005, -0.001021141, -0.000786771, -0.000217016, -0.000217016, -0.000435941, -0.00047752, -0.00060635, -0.000146208& +&, -0.001027526, -9.9373e-05, -0.00091938, -0.00092595, -2.655e-06, -0.00048417, -0.000741116, -0.000821894, -0.000252313& +&, -0.000718026, 3.161e-06, 1.0697e-05, 3.6127e-05, -0.000996178, -0.000951301, -0.000412371, -0.000320884, -1.587e-05, -& +&0.001032144, -0.00100875, -0.000126724, -9.853e-06, -0.000500054, -0.000258679, -0.000435941, -0.00047752, -0.000146208,& +& -0.00060635, -0.00092595, -2.655e-06, -0.00048417, -0.001027526, 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0.000239683, 0.000239683, 0.00202& +&5425, 0.002025425, 0.000131827, 0.000131827, 0.001687155, 0.001687155, 0.001005946, 0.000276329, 0.000991884, 1.886e-06,& +& 0.000991884, 1.886e-06, 6.72e-06, 0.000677131, 6.72e-06, 0.000677131, 0.000951322, 0.000996801, 0.000951322, 0.00099680& +&1, 0.000948907, 1.8684e-05, 0.000948907, 1.8684e-05, 0.000909008, 0.000350059, 0.000909008, 0.000350059, 0.000316469, 0.& +&000316469, 0.000476184, 0.000476184, 0.000861228, 0.000861228, 0.001007637, 0.000517299, 0.001007637, 0.000517299, 0.001& +&021821, 0.000861011, 0.000569453, 0.000185424, 0.000185424, 0.000927654, 0.000927654, 0.000117666, 0.000117666, 0.001071& +&102, 0.000266045, 0.002011354, 0.000155063, 0.002115311, 0.001066267, 0.001899014, 0.002061938, 0.001264367, 0.002030977& +&, 9.9091e-05, 0.000383853, 0.001471966, 0.00190018, 0.001366283, 0.002054128, 2.3529e-05, 1.549e-06, 0.002087562, 0.0021& +&1758, 0.001771073, 0.002086394, 0.00027683, 0.001266641, 0.002095614, 1.6482e-05, 0.001883962, 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0.000944038, 0.0015616& +&07, 1.3919e-05, 0.002224148, 0.002413438, 0.002575618, 0.001827433, 0.002620372, 0.002039183, 0.002543008, 0.002563332, & +&0.002021026, 0.00105328, 0.002563156, 0.002619923, 1.533e-06, 7.2171e-05, 0.000277559, 0.002449668, 0.002262624, 0.00177& +&3543, 0.001347766, 0.00065832, 0.000182634, 9.0144e-05, 0.002434662, 0.002418023, 0.002495209, 0.002480279, 6.1335e-05, & +&4.47e-06, 0.002425902, 0.002088771, 0.002299168, 0.001701166, 0.000321518, 1.1977e-05, 0.002452546, 0.002451651, 0.00167& +&4703, 0.00152685, 0.001411224, 0.000904927, 0.00244183, 0.002544611, 0.002395917, 0.002349779, 0.001222025, 0.000322968,& +& 0.000504139, 0.002481318, 0.00243157, 0.001406718, 0.000436319, 0.00175787, 5.4713e-05, 0.002450342, 0.002511938, 0.002& +&660357, 0.000382454, 0.002611398, 0.000201769, 0.002491629, 6.0004e-05, 0.00150875, 5e-09, 0.001372935, 0.00261528, 0.00& +&2639617, 0.002596708, 0.002681355, 0.002611816, 0.000384875, 0.002573327, 0.000283693, 0.002555097, 0.001817676, 0.00229& +&2337, 7.958e-05, 0.001127767, 0.000631811, 0.001561607, 1.3919e-05, 0.000944038, 0.002413438, 0.002224148, 0.002620372, & +&0.002039183, 0.002575618, 0.001827433, 0.002543008, 0.002563332, 0.002021026, 0.00105328, 0.002619923, 0.002563156, 1.53& +&3e-06, 0.000277559, 7.2171e-05, 0.001071102, 0.000266045, 0.002011354, 0.000155063, 0.002115311, 0.001066267, 0.00189901& +&4, 0.002061938, 0.001264367, 0.002030977, 0.000383853, 0.001471966, 9.9091e-05, 0.00190018, 0.001366283, 0.002054128, 2.& +&3529e-05, 1.549e-06, 0.002087562, 0.00211758, 0.001771073, 0.002086394, 0.00027683, 0.001266641, 0.002095614, 1.6482e-05& +&, 0.001883962, 0.000358307, 0.002045742, 0.002096208, 0.001447792, 0.001387418, 0.001601354, 4.2416e-05, 0.00041011, 0.0& +&02097288, 0.002035603, 0.002097983, 0.000815684, 0.001861561 /) +real(wp), parameter, dimension(935) :: spot_trimethylbenzene_xtb = (/ -0.024679855, -0.003459447, -0.003419649, -0.00341& +&9649, -0.018948357, -0.031750575, 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-0.005552649, 0.004206328, -0.002906701, 0.016404936, 0.00654973, 0.010224& +&278, 0.015669793, -0.001596888, 0.014153832, -0.003649938, 0.001761969, -0.016081234, 0.019023464, 0.001404031, 0.017019& +&9, 0.017509314, -0.011997844, 0.008665465, 0.00728124, 0.014784192, -0.001921452, 0.007029249, 0.007989886, 0.003956089,& +& 0.000190507, 0.013976749, 0.018593467, -0.009278846, 0.014986867, 0.007522345, 0.009318301, 0.003419698, 0.012739271, 0& +&.002482746, -0.003415197, 0.007473311, 0.008380429, 0.007663534, 0.007069047, -0.002589679, -0.007600339, 0.018435814, 0& +&.012143654, -0.009074221, -0.017670941, 0.015559784, 0.006907082, 0.01914883, 0.016782526, -0.010482798, 0.017601358, 0.& +&017683585, 0.011025015, -0.007313787, 0.016355508, -0.00237242, 0.006628183, 0.022998, -0.010496439, 0.011232491, 0.0055& +&20582, 0.011176355, 0.002517254, 0.005030327, 0.004495953, 0.011726515, 0.008098841, 0.007715245, 0.00869306, 0.00945911& +&1, 0.005427647, 0.004206328, -0.002906701, 0.016404936, 0.00654973, -0.006891531, 0.020862918, -0.005552649, 0.015669793& +&, -0.001596888, 0.014153832, -0.003649938, 0.010224278, 0.001761969, -0.016081234, 0.019023464, 0.001404031, 0.0170199, & +&0.017509314, -0.011997844, 0.008665465, 0.00728124, 0.014784192, -0.001921452, 0.007029249, 0.007989886, 0.000190507, 0.& +&013976749, 0.003956089, -0.013937033, -0.016456365, -0.003625669, -0.009883688, -0.00740866, -0.009057164, -0.003830595,& +& -0.004207537, -0.003477386, -0.004286334, -0.014307909, -0.012663819, -0.016355127, -0.011190029, -0.012053466, -0.0108& +&10764, -0.014050779, -0.00763694, -0.006496278, -0.007003151, -0.007485979, -0.006822517, -0.008740733, -0.008399811, -0& +&.005643739, -0.005400843, -0.004711044, -0.006036432, -0.012036453, -0.009475616, -0.01276601, -0.008887299, -0.01031476& +&7, -0.01418357, -0.013188378, -0.016061735, -0.003857047, -0.005118229, -0.008525713, -0.005115499, -0.005337462, -0.009& +&53973, -0.013937033, -0.016456365, -0.003625669, 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0.018037082, 0.022245274, 0.021898743, 0.01711054, 0.021606517, 0& +&.022733452, 0.022651159, 0.018356968, 0.015738594, 0.019683617, 0.017680555, 0.020475318, 0.019584923, 0.020997966, 0.01& +&2076627, 0.021228637, 0.022065933, 0.021754905, 0.02051783, 0.020665422, 0.022484185, 0.021242561, 0.02106483, 0.0173053& +&64, 0.021437914, 0.01013765, 0.020024938, 0.013639597, 0.020220312, 0.022247322, 0.021143473, 0.022371919, 0.020136291, & +&0.019038749, 0.008717846, 0.016386814, 0.016386814, 0.015081, 0.015081, 0.011373899, 0.005656609, 0.011373899, 0.0056566& +&09, 0.018754169, 0.019056668, 0.018754169, 0.019056668, 0.016527993, 0.016527993, 0.017948243, 0.018577522, 0.017948243,& +& 0.018577522, 0.013222549, 0.006469287, 0.013222549, 0.006469287, 0.016028794, 0.016028794, 0.014116767, 0.014116767, 0.& +&0179708, 0.01874659, 0.0179708, 0.01874659, 0.014504344, 0.017917088, 0.018629522, 0.017572869, 0.017572869, 0.018809198& +&, 0.018809198, 0.011672825, 0.011672825, 0.009417469, 0.009417469, -0.011431979, -0.016301013, -0.012356568, -0.01933253& +&8, -0.012356568, -0.019332538, -0.019025636, -0.014393621, -0.019025636, -0.014393621, -0.010939429, -0.012527013, -0.01& +&0939429, -0.012527013, -0.011060151, -0.018577836, -0.011060151, -0.018577836, -0.012934349, -0.01525686, -0.012934349, & +&-0.01525686, -0.01538083, -0.01538083, -0.014881424, -0.014881424, -0.012938411, -0.012938411, -0.011108082, -0.01490361& +&9, -0.011108082, -0.014903619, -0.012038361, -0.010471897, -0.014884928, -0.016245592, -0.016245592, -0.012366702, -0.01& +&2366702, -0.017004907, -0.017004907, -0.001729479, -0.000773207, 0.009598491, 0.008188458, 0.005438776, 0.005854572, 0.0& +&09661882, 0.008945198, 0.009900463, 0.009179303, -0.004533945, 0.002460934, 0.001613153, 0.001206171, 0.00065677, 0.0018& +&2431, 0.001523684, 0.009507492, 0.006285112, 0.006361338, 0.007681397, 0.006768671, 0.007947689, 0.009273653, 0.0076297,& +& 0.009718771, 0.008072819, 0.005699366, 0.003848632, 0.003647706, 0.003347517, -0.00121513, -0.000774791, -0.002520454, & +&0.009943908, 0.007999052, 0.004229609, 0.008592269, 0.009336947, 0.00526505, 0.015350742, 0.020150666, 0.002366741, 0.01& +&798886, 0.011006016, 0.014359004, 0.01256846, 0.016409081, 0.013095483, 0.016848275, 0.014310387, 0.020571822, 0.0194053& +&57, 0.020378222, 0.006005517, 0.019328197, 0.009041342, 0.017077011, 0.00839374, 0.014259659, 0.007477791, 0.016534693, & +&0.014205276, 0.016342722, 0.01214064, 0.017964648, 0.008988836, 0.01784002, 0.012888996, 0.021842853, 0.018920155, 0.006& +&656525, 0.018634331, 0.010901025, 0.020485971, 0.003651646, 0.006194296, 0.014801928, 0.013290085, 0.015779587, 0.019104& +&981, 0.005731467, 0.011134862, 0.015629673, 0.018351856, 0.014268902, 0.007139691, 0.009630895, 0.004446057, 0.018018086& +&, 0.019389347, 0.018490658, 0.019584858, 0.013845468, 0.019785061, 0.015263037, 0.019695909, 0.013362617, 0.015047305, 0& +&.017305766, 0.018178219, 0.003674169, 0.01298491, 0.006426733, 0.01527336, 0.016479595, 0.008996384, 0.013099117, 0.0155& +&94848, 0.018989463, 0.017359876, 0.019445135, 0.012083888, 0.016750882, 0.020078536, 0.016516184, 0.017397556, 0.0187046& +&02, 0.012243876, 0.001228854, 0.009469261, 0.015350742, 0.01798886, 0.011006016, 0.020150666, 0.002366741, 0.014359004, & +&0.01256846, 0.016848275, 0.014310387, 0.016409081, 0.013095483, 0.019405357, 0.020571822, 0.019328197, 0.009041342, 0.02& +&0378222, 0.006005517, 0.017077011, 0.00839374, 0.016534693, 0.014205276, 0.014259659, 0.007477791, 0.016342722, 0.012140& +&64, 0.01784002, 0.012888996, 0.017964648, 0.008988836, 0.018920155, 0.006656525, 0.021842853, 0.018634331, 0.010901025, & +&0.020485971, 0.003651646, 0.014801928, 0.006194296, 0.015779587, 0.013290085, 0.019104981, 0.005731467, 0.015629673, 0.0& +&18351856, 0.011134862, 0.014268902, 0.009630895, 0.004446057, 0.007139691, 0.018490658, 0.019584858, 0.018018086, 0.0193& +&89347, 0.015263037, 0.019695909, 0.013845468, 0.019785061, 0.017305766, 0.018178219, 0.013362617, 0.015047305, 0.0129849& +&1, 0.003674169, 0.01527336, 0.016479595, 0.006426733, 0.013099117, 0.008996384, 0.017359876, 0.019445135, 0.015594848, 0& +&.018989463, 0.012083888, 0.016750882, 0.020078536, 0.016516184, 0.018704602, 0.017397556, 0.012243876, 0.009469261, 0.00& +&1228854, -0.001729479, -0.000773207, 0.009598491, 0.008188458, 0.005438776, 0.005854572, 0.009661882, 0.008945198, 0.009& +&900463, 0.009179303, 0.002460934, 0.001613153, -0.004533945, 0.001206171, 0.00065677, 0.00182431, 0.001523684, 0.0095074& +&92, 0.006285112, 0.006361338, 0.007681397, 0.006768671, 0.007947689, 0.009273653, 0.0076297, 0.009718771, 0.008072819, 0& +&.005699366, 0.003848632, 0.003647706, 0.003347517, -0.00121513, -0.000774791, -0.002520454, 0.009943908, 0.007999052, 0.& +&004229609, 0.008592269, 0.009336947, 0.00526505 /) diff --git a/DB/xtb/undecane.fh b/DB/xtb/undecane.fh new file mode 100644 index 0000000..a09b5cf --- /dev/null +++ b/DB/xtb/undecane.fh @@ -0,0 +1,1139 @@ +!>COSMO file for undecane from xtb +real(wp), parameter :: area_undecane_xtb = 516.1748453522436, volume_undecane_xtb = 0, energy_undecane_xtb = -35.8217956493 +integer, parameter, dimension(35) :: aid_undecane_xtb = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18& +&, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35 /) +real(wp), parameter, dimension(35,3) :: axyz_undecane_xtb = reshape(btoa*(/ [0.00023110433758, -0.91238154897187, 0.0128& +&4070998366], [-2.41207806752404, 0.67580338643205, -0.00882099451741], [2.4117995877282, 0.67702964016444, -0.0029465066& +&5132], [-4.82314577166069, -0.9144219982019, 0.00982071643777], [4.82336461256542, -0.91245280787482, 0.01340654992418],& +& [-7.23568996749209, 0.67271505510414, -0.01536987422455], [7.2355772553478, 0.67528796619853, 0.0009692209018], [-9.648& +&02296607489, -0.91646764948675, 0.00397659897516], [9.64828571778649, -0.9133409352686, 0.0136049000938], [-12.045948672& +&56399, 0.69250223232116, -0.02248013163404], [12.04570697314336, 0.69657829790346, 0.0021266045096], [-0.00142890023227,& +& -2.13944135386914, 1.69094677541034], [0.00241630227978, -2.17858991690061, -1.63589845118173], [-2.41367196509159, 1.9& +&435178108555, 1.63876468281521], [-2.41136152925975, 1.9012634565356, -1.68809744801831], [2.41198949732074, 1.906731602& +&80533, -1.67908240056962], [2.41149431038304, 1.9404999381542, 1.64785827878872], [-4.82006754626634, -2.18385046196311,& +& -1.63642988416482], [-4.82448105624378, -2.13808635052083, 1.69038567917943], [4.82410132069675, -2.17405769129427, -1.& +&63887816259727], [4.82161482404485, -2.14413267488498, 1.6881299852403], [-7.24061832401569, 1.94320261256606, 1.6303184& +&8919475], [-7.23641043493489, 1.89641681440279, -1.69618180985525], [7.23827085047049, 1.90932462281642, -1.672292584674& +&62], [7.23797401535666, 1.93562907343486, 1.65448635052196], [-9.64141140116634, -2.18517800156921, -1.64017478253614], & +&[-9.6461114067219, -2.13761252979723, 1.68379454620358], [9.64481858666121, -2.17088577907294, -1.63910454590123], [9.64& +&397032343895, -2.14582513525363, 1.68512177714816], [-13.74976328191526, -0.48253926537324, -0.00721504042068], [-12.117& +&92655383709, 1.93760914598817, 1.63195831727903], [-12.11394963487358, 1.88853735888639, -1.712892611029], [12.115126052& +&50491, 1.90565851933868, -1.6789135506114], [12.11541398820738, 1.92892388961787, 1.66616905229374], [13.74993215760042,& +& -0.47796732322253, 0.0100995436862] /), shape(axyz_undecane_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(35) :: aelement_undecane_xtb = (/ 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c& +&', 'c', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h& +&', 'h' /) +integer, parameter, dimension(1551) :: sid_undecane_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& +& 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2,& +& 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,& +& 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3,& +& 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4,& +& 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5,& +& 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6,& +& 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6,& +& 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7,& +& 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8,& +& 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9,& +& 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9,& +& 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, & +&10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, & +&10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, & +&10, 10, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, & +&11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, & +&11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 12, & +&12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, & +&12, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, & +&13, 13, 13, 13, 13, 13, 13, 13, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, & +&14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, & +&15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 16, 16, 16, 16, 16, 16, 16, 16, & +&16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 17, & +&17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, & +&17, 17, 17, 17, 17, 17, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, & +&18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, & +&19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 20, 20, 20, 20, 20, 20, 20, 20, 20, & +&20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 21, 21, & +&21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, & +&21, 21, 21, 21, 21, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, & +&22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, & +&23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, & +&24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 25, 25, 25, & +&25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, & +&25, 25, 25, 25, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, & +&26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, & +&27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 28, 28, 28, 28, 28, 28, 28, 28, 28, & +&28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 29, & +&29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, & +&29, 29, 29, 29, 29, 29, 29, 29, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, & +&30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, & +&31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 32, & +&32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, & +&32, 32, 32, 32, 32, 32, 32, 32, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, & +&33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, & +&34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 35, 35, 35, & +&35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, & +&35, 35, 35, 35, 35, 35, 35, 35 /) +real(wp), parameter, dimension(1551,3) :: sxyz_undecane_xtb = reshape(btoa*(/ [0.000231104, -5.143628598, 0.01284071], [& +&0.000231104, -0.912381549, 4.244087759], [0.000231104, -0.912381549, -4.218406339], [2.443142727, -3.355293172, 2.455752& +&333], [-2.442680519, -3.355293172, 2.455752333], [2.443142727, -3.355293172, -2.430070913], [-2.442680519, -3.355293172,& +& -2.430070913], [0.78350109, -0.129111563, 4.096518936], [-0.783038882, -0.129111563, 4.096518936], [0.78350109, -1.6956& +&51535, 4.096518936], [-0.783038882, -1.695651535, 4.096518936], [0.78350109, -0.129111563, -4.070837516], [-0.783038882,& +& -0.129111563, -4.070837516], [0.78350109, -1.695651535, -4.070837516], [-0.783038882, -1.695651535, -4.070837516], [0.7& +&8350109, -4.996059775, 0.796110696], [-0.783038882, -4.996059775, 0.796110696], [0.78350109, -4.996059775, -0.770429276]& +&, [-0.783038882, -4.996059775, -0.770429276], [2.921573128, -3.833723573, 0.926609364], [-2.921110919, -3.833723573, 0.9& +&26609364], [2.921573128, -3.833723573, -0.900927944], [-2.921110919, -3.833723573, -0.900927944], [0.913999758, -3.83372& +&3573, 2.934182734], [-0.91353755, -3.833723573, 2.934182734], [0.913999758, -3.833723573, -2.908501314], [-0.91353755, -& +&3.833723573, -2.908501314], [1.67449102, 0.761878366, 3.519571248], [-1.674028811, 0.761878366, 3.519571248], [1.6744910& +&2, -2.586641464, 3.519571248], [-1.674028811, -2.586641464, 3.519571248], [1.67449102, 0.761878366, -3.493889828], [-1.6& +&74028811, 0.761878366, -3.493889828], [1.67449102, -2.586641464, -3.493889828], [-1.674028811, -2.586641464, -3.49388982& +&8], [1.67449102, -4.419112087, 1.687100625], [-1.674028811, -4.419112087, 1.687100625], [1.67449102, -4.419112087, -1.66& +&1419205], [-1.674028811, -4.419112087, -1.661419205], [2.024328646, -4.628088848, 0.01284071], [-2.023866437, -4.6280888& +&48, 0.01284071], [2.024328646, -0.912381549, 3.728548009], [-2.023866437, -0.912381549, 3.728548009], [2.024328646, -0.9& +&12381549, -3.702866589], [-2.023866437, -0.912381549, -3.702866589], [0.000231104, 1.111715993, 3.728548009], [0.0002311& +&04, -2.936479091, 3.728548009], [0.000231104, 1.111715993, -3.702866589], [0.000231104, -2.936479091, -3.702866589], [0.& +&000231104, 2.80332575, 2.036938252], [0.000231104, -4.628088848, 2.036938252], [0.000231104, -4.628088848, -2.011256832]& +&, [-2.412078068, 4.907050436, -0.008820995], [-2.412078068, 0.675803386, 4.222426055], [-2.412078068, 0.675803386, -4.24& +&0068044], [0.030833555, 3.118715009, 2.434090628], [-4.854989691, 3.118715009, 2.434090628], [0.030833555, 3.118715009, & +&-2.451732618], [-4.854989691, 3.118715009, -2.451732618], [-1.628808082, 1.459073372, 4.074857231], [-3.195348053, 1.459& +&073372, 4.074857231], [-1.628808082, -0.107466599, 4.074857231], [-3.195348053, -0.107466599, 4.074857231], [-1.62880808& +&2, 1.459073372, -4.09249922], [-3.195348053, 1.459073372, -4.09249922], [-1.628808082, -0.107466599, -4.09249922], [-3.1& +&95348053, -0.107466599, -4.09249922], [-1.628808082, 4.759481612, 0.774448991], [-3.195348053, 4.759481612, 0.774448991]& +&, [-1.628808082, 4.759481612, -0.79209098], [-3.195348053, 4.759481612, -0.79209098], [0.509263956, 3.59714541, 0.904947& +&659], [-5.333420091, 3.59714541, 0.904947659], [0.509263956, 3.59714541, -0.922589648], [-5.333420091, 3.59714541, -0.92& +&2589648], [-1.498309414, 3.59714541, 2.912521029], [-3.325846721, 3.59714541, 2.912521029], [-1.498309414, 3.59714541, -& +&2.930163018], [-3.325846721, 3.59714541, -2.930163018], [-0.737818152, 2.350063302, 3.497909543], [-4.086337983, 2.35006& +&3302, 3.497909543], [-0.737818152, -0.998456529, 3.497909543], [-4.086337983, -0.998456529, 3.497909543], [-0.737818152,& +& 2.350063302, -3.515551532], [-4.086337983, 2.350063302, -3.515551532], [-0.737818152, -0.998456529, -3.515551532], [-4.& +&086337983, -0.998456529, -3.515551532], [-0.737818152, 4.182533924, 1.665438921], [-4.086337983, 4.182533924, 1.66543892& +&1], [-0.737818152, 4.182533924, -1.68308091], [-4.086337983, 4.182533924, -1.68308091], [-0.387980526, 4.391510686, -0.0& +&08820995], [-4.436175609, 4.391510686, -0.008820995], [-0.387980526, 0.675803386, 3.706886305], [-4.436175609, 0.6758033& +&86, 3.706886305], [-0.387980526, 0.675803386, -3.724528294], [-4.436175609, 0.675803386, -3.724528294], [-2.412078068, 2& +&.699900928, 3.706886305], [-2.412078068, -1.348294155, 3.706886305], [-2.412078068, 2.699900928, -3.724528294], [-2.4120& +&78068, -1.348294155, -3.724528294], [-2.412078068, 4.391510686, 2.015276547], [-2.412078068, 4.391510686, -2.032918536],& +& [-2.412078068, -3.039903913, -2.032918536], [2.411799588, 4.90827669, -0.002946507], [2.411799588, 0.67702964, 4.228300& +&543], [2.411799588, 0.67702964, -4.234193556], [4.854711211, 3.119941263, 2.439965116], [-0.031112035, 3.119941263, 2.43& +&9965116], [4.854711211, 3.119941263, -2.44585813], [-0.031112035, 3.119941263, -2.44585813], [3.195069574, 1.460299626, & +&4.080731719], [1.628529602, 1.460299626, 4.080731719], [3.195069574, -0.106240346, 4.080731719], [1.628529602, -0.106240& +&346, 4.080731719], [3.195069574, 1.460299626, -4.086624732], [1.628529602, 1.460299626, -4.086624732], [3.195069574, -0.& +&106240346, -4.086624732], [1.628529602, -0.106240346, -4.086624732], [3.195069574, 4.760707866, 0.780323479], [1.6285296& +&02, 4.760707866, 0.780323479], [3.195069574, 4.760707866, -0.786216493], [1.628529602, 4.760707866, -0.786216493], [5.33& +&3141612, 3.598371664, 0.910822147], [-0.509542436, 3.598371664, 0.910822147], [5.333141612, 3.598371664, -0.916715161], & +&[-0.509542436, 3.598371664, -0.916715161], [3.325568242, 3.598371664, 2.918395517], [1.498030934, 3.598371664, 2.9183955& +&17], [3.325568242, 3.598371664, -2.92428853], [1.498030934, 3.598371664, -2.92428853], [4.086059503, 2.351289556, 3.5037& +&84031], [0.737539672, 2.351289556, 3.503784031], [4.086059503, -0.997230275, 3.503784031], [0.737539672, -0.997230275, 3& +&.503784031], [4.086059503, 2.351289556, -3.509677044], [0.737539672, 2.351289556, -3.509677044], [4.086059503, -0.997230& +&275, -3.509677044], [0.737539672, -0.997230275, -3.509677044], [4.086059503, 4.183760178, 1.671313409], [0.737539672, 4.& +&183760178, 1.671313409], [4.086059503, 4.183760178, -1.677206422], [0.737539672, 4.183760178, -1.677206422], [4.43589712& +&9, 4.39273694, -0.002946507], [0.387702046, 4.39273694, -0.002946507], [4.435897129, 0.67702964, 3.712760793], [0.387702& +&046, 0.67702964, 3.712760793], [4.435897129, 0.67702964, -3.718653806], [0.387702046, 0.67702964, -3.718653806], [2.4117& +&99588, 2.701127182, 3.712760793], [2.411799588, -1.347067902, 3.712760793], [2.411799588, 2.701127182, -3.718653806], [2& +&.411799588, -1.347067902, -3.718653806], [2.411799588, 4.39273694, 2.021151035], [2.411799588, 4.39273694, -2.027044048]& +&, [-4.823145772, -5.145669048, 0.009820716], [-4.823145772, -0.914421998, 4.241067766], [-4.823145772, -0.914421998, -4.& +&221426333], [-2.380234149, -3.357333621, 2.452732339], [-7.266057395, -3.357333621, 2.452732339], [-2.380234149, -3.3573& +&33621, -2.433090907], [-7.266057395, -3.357333621, 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0.001002593, 0.001007205, -0.001305388, -0.001311003& +&, 0.000396239, 0.00055773, 0.001883821, 0.001983431, -0.003695287, -0.002728462, -0.000333058, 0.000182611, -0.000820791& +&, -0.000613541, -0.004980065, -0.004782365, 0.002474026, 0.002517879, 0.001450462, 0.001501778, -0.004316373, -0.0043136& +&18, 0.001881579, 0.002048697, -0.001734139, -0.001146286, 0.000164921, 0.000553265, -0.000894774, -0.000854456, 0.002205& +&513, -0.004100712, 0.002625842, 0.001516729, 3.9378e-05, 0.001159081, 0.001353891, 0.000927974, 0.000931835, -0.00143095& +&3, -0.001436085, 0.001925793, 0.002024984, 0.000474168, 0.000634488, -0.000292538, 0.000224183, -0.003568746, -0.0026042& +&45, -0.000889618, -0.000685006, -0.005144866, -0.004942105, 0.002460578, 0.002503552, 0.001402691, 0.001451974, -0.00449& +&663, -0.004489401, 0.001901519, 0.002067923, -0.001747754, -0.001158828, 0.000233554, 0.000620889, -0.000998326, -0.0009& +&58749, 0.002164023, -0.004284525, 0.002638459, 0.00255408, 0.000546552, 0.00177856, 0.002118412, -0.001020695, -0.000801& +&455, 0.001369209, 0.001523857, 0.001693792, 0.001913224, 0.002800976, 0.002940148, -0.001804846, -0.000553387, 0.0007547& +&57, 0.001350237, -0.004645084, -0.003546044, -0.00034576, 0.000262182, 0.003010086, 0.003124091, -0.004182206, -0.003618& +&889, 0.001855851, 0.002119232, 0.002634259, 0.002876878, -0.000769606, -5.382e-05, 0.00136581, 0.001864357, -0.001657757& +&, -0.000610311, -9.5688e-05, -0.003857558, 0.002681571, 0.003324337, 0.002472963, 0.000715395, 0.001798155, 0.002153542,& +& -0.000801757, -0.000577865, 0.001496106, 0.001652623, 0.002740479, 0.00288778, 0.001579096, 0.001808444, 0.000683221, 0& +&.001317636, -0.002012877, -0.000697763, -0.004386496, -0.003262334, -0.000239222, 0.000380136, 0.003035424, 0.003154026,& +& -0.003873293, -0.003286497, 0.001935415, 0.002203999, 0.002604278, 0.002861569, -0.00076193, -1.1794e-05, 0.001257608, & +&0.001784516, -0.001730192, -0.000439097, 8.2708e-05, -0.003238653, -0.003516672, 0.002753108, 0.003311476, 0.002535705, & +&0.000586299, 0.002130976, 0.00178015, -0.000746657, -0.000971025, 0.001555642, 0.001397539, 0.001890061, 0.001666818, 0.& +&002929346, 0.002786674, -0.000581122, -0.001856922, 0.001348042, 0.000735088, -0.00346824, -0.004595657, 0.00029676, -0.& +&000327438, 0.003132679, 0.00301527, -0.003534259, -0.004114696, 0.002142146, 0.001871871, 0.00287596, 0.002626039, -3.55& +&83e-05, -0.000774172, 0.001848942, 0.001339066, -0.001664672, -4.8788e-05, -0.000575209, -0.00377629, 0.002698535, 0.003& +&321861, 0.002491541, 0.000676824, 0.002143481, 0.001794711, -0.000630235, -0.000850587, 0.00162236, 0.001467952, 0.00289& +&9515, 0.002754316, 0.001832798, 0.001605282, 0.001323162, 0.000699974, -0.000664822, -0.001965198, -0.003333901, -0.0044& +&38542, 0.000349387, -0.000260336, 0.003146496, 0.003029928, -0.003366386, -0.003940317, 0.00218305, 0.001918518, 0.00286& +&4151, 0.002611381, -2.5533e-05, -0.000761655, 0.00180245, 0.001282353, -0.001717246, 3.9044e-05, -0.000475239, -0.003288& +&8, -0.003595014, 0.002736683, 0.003314238, 0.005617186, 0.000957323, 0.0043919, 0.004362752, -8.673e-06, -7.0244e-05, -0& +&.001312929, 0.002541215, -0.001330121, 0.002528483, 0.005048337, 0.005804689, 0.005037899, 0.005796802, 0.005305803, 0.0& +&0529583, 0.003404379, 0.004341833, 0.003365604, 0.004310405, 0.001958842, 0.001907615, 0.002636776, 0.002589101, 0.00377& +&012, 0.003746726, 0.003752177, 0.005496591, 0.00372126, 0.005479711, 0.004435173, 0.003738388, 0.005899909, 0.002353716,& +& 0.002312289, 0.004998986, 0.00497639, -0.001164238, -0.001253309, 0.000531579, 0.000488698, 0.002905028, 0.002647691, 0& +&.002005151, 0.004780332, 0.002896474, 0.003884336, 0.000721016, 0.00206662, 0.003119838, 0.00398903, 0.001188912, 0.0023& +&31319, 0.0021435, 3.9878e-05, 0.00394957, -0.004036134, 0.001717718, -0.000225917, 0.004087947, -0.004666612, 0.00216772& +&5, 0.004032372, 0.004928891, 0.002771047, 0.004687566, -0.003087975, 0.000818264, 0.002919744, 0.00468943, -0.001515633,& +& 0.00382923, 0.00064718, 0.003405726, 0.002227623, 0.000244189, 0.003449206, 0.002701018, 0.004354773, -0.001184733, 0.0& +&04426735, 0.002766358, 0.002806651, 0.002022947, 0.00477492, 0.003025146, 0.003988591, 0.000951923, 0.002254799, 0.00099& +&2645, 0.002161012, 0.003014187, 0.003893154, 0.002122613, 0.00154522, -5.3348e-05, 0.003878833, -8.5818e-05, 0.004138207& +&, -0.00431658, 0.002298815, 0.004042298, 0.004931233, 0.00285545, 0.004736685, -0.00272223, 0.001043185, 0.002863546, 0.& +&004637932, -0.00148634, 0.003815446, 0.000480235, 0.003282659, 0.002128589, 0.000449467, 0.003564384, 0.002754703, 0.004& +&411121, -0.000863273, 0.004383404, 0.002805301, 0.002764604, 0.004777834, 0.00201948, 0.003961556, 0.002991618, 0.002204& +&641, 0.000889996, 0.002208657, 0.001047344, 0.003920511, 0.003043946, 0.002130173, 0.001593429, 0.003899533, -2.8329e-05& +&, 0.004125917, -0.00012165, 0.002264233, -0.004411142, 0.004932015, 0.004041026, 0.00472472, 0.002834256, 0.000982965, -& +&0.002821793, 0.004653321, 0.002879735, 0.003820749, -0.001493508, 0.003317448, 0.000526031, 0.002157213, 0.003534266, 0.& +&000395131, 0.002741534, 0.004397282, -0.000950066, 0.004396474, 0.002870882, 0.002692013, 0.004778628, 0.002014713, 0.00& +&3913198, 0.002933378, 0.00211783, 0.000785914, 0.003965158, 0.003095296, 0.002287814, 0.001140973, 0.002134167, 0.003929& +&848, 2.3191e-05, 0.001670303, -0.004101741, 0.00410025, -0.000182857, 0.002200576, -0.004563902, 0.004930663, 0.00403776& +&3, 0.004701001, 0.002796907, 0.000877584, -0.002983962, 0.004676334, 0.002909128, 0.003823753, -0.001499114, 0.003373196& +&, 0.000609366, 0.002198352, 0.003479587, 0.000303679, 0.002712476, 0.004371559, -0.001096568, 0.004417383, 0.005617021, & +&0.000953118, 0.004384079, 0.00436719, -2.1475e-05, -6.0407e-05, 0.002535055, -0.001322129, 0.002527997, -0.001331585, 0.& +&005046249, 0.005802433, 0.00504053, 0.005797929, 0.005301946, 0.005296237, 0.003396417, 0.004334595, 0.003374323, 0.0043& +&16007, 0.00194516, 0.001915954, 0.00262552, 0.002597106, 0.003762554, 0.003749343, 0.003745885, 0.005491979, 0.00372942,& +& 0.0054822, 0.004432787, 0.003739562, 0.005898746, 0.002345467, 0.002319693, 0.004993928, 0.00498105, -0.001185744, -0.0& +&01237719, 0.000518141, 0.000494399 /) diff --git a/DB/xtb/water.fh b/DB/xtb/water.fh new file mode 100644 index 0000000..6a03bcc --- /dev/null +++ b/DB/xtb/water.fh @@ -0,0 +1,170 @@ +!>COSMO file for water from xtb +real(wp), parameter :: area_water_xtb = 60.22952478468087, volume_water_xtb = 0, energy_water_xtb = -5.0799033918 +integer, parameter, dimension(3) :: aid_water_xtb = (/ 1, 2, 3 /) +real(wp), parameter, dimension(3,3) :: axyz_water_xtb = reshape(btoa*(/ [0.0, 0.0, -0.75257185889884], [-1.4475703104483& +&8, 0.0, 0.37628592944942], [1.44757031044838, 0.0, 0.37628592944942] /), shape(axyz_water_xtb),order=(/2,1/)) +character(len=2), parameter, dimension(3) :: aelement_water_xtb = (/ 'o', 'h', 'h' /) +integer, parameter, dimension(228) :: sid_water_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & +&1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & +&1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & +&1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & +&2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, & +&3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, & +&3, 3, 3, 3, 3, 3, 3 /) +real(wp), parameter, dimension(228,3) :: sxyz_water_xtb = reshape(btoa*(/ [3.461181644, 0.0, -0.752571859], [-3.46118164& +&4, 0.0, -0.752571859], [0.0, 3.461181644, -0.752571859], [0.0, -3.461181644, -0.752571859], [0.0, 0.0, 2.708609785], [0.& +&0, 0.0, -4.213753503], [1.998314154, 1.998314154, 1.245742295], [-1.998314154, 1.998314154, 1.245742295], [1.998314154, & +&-1.998314154, 1.245742295], [-1.998314154, -1.998314154, 1.245742295], [1.998314154, 1.998314154, -2.750886013], [-1.998& +&314154, 1.998314154, -2.750886013], [1.998314154, -1.998314154, -2.750886013], [-1.998314154, -1.998314154, -2.750886013& +&], [0.640718839, 0.640718839, 2.587897736], [-0.640718839, 0.640718839, 2.587897736], [0.640718839, -0.640718839, 2.5878& +&97736], [-0.640718839, -0.640718839, 2.587897736], [0.640718839, 0.640718839, -4.093041453], [-0.640718839, 0.640718839,& +& -4.093041453], [0.640718839, -0.640718839, -4.093041453], [-0.640718839, -0.640718839, -4.093041453], [0.640718839, 3.3& +&40469595, -0.11185302], [-0.640718839, 3.340469595, -0.11185302], [0.640718839, -3.340469595, -0.11185302], [-0.64071883& +&9, -3.340469595, -0.11185302], [0.640718839, 3.340469595, -1.393290698], [-0.640718839, 3.340469595, -1.393290698], [0.6& +&40718839, -3.340469595, -1.393290698], [-0.640718839, -3.340469595, -1.393290698], [3.340469595, 0.640718839, -0.1118530& +&2], [-3.340469595, 0.640718839, -0.11185302], [3.340469595, -0.640718839, -0.11185302], [-3.340469595, -0.640718839, -0.& +&11185302], [3.340469595, 0.640718839, -1.393290698], [-3.340469595, 0.640718839, -1.393290698], [3.340469595, -0.6407188& +&39, -1.393290698], [-3.340469595, -0.640718839, -1.393290698], [2.389672659, 2.389672659, -0.005104444], [-2.389672659, & +&2.389672659, -0.005104444], [2.389672659, -2.389672659, -0.005104444], [-2.389672659, -2.389672659, -0.005104444], [2.38& +&9672659, 2.389672659, -1.500039273], [-2.389672659, 2.389672659, -1.500039273], [2.389672659, -2.389672659, -1.500039273& +&], [-2.389672659, -2.389672659, -1.500039273], [2.389672659, 0.747467414, -3.142244518], [-2.389672659, 0.747467414, -3.& +&142244518], [2.389672659, -0.747467414, -3.142244518], [-2.389672659, -0.747467414, -3.142244518], [0.747467414, 2.38967& +&2659, 1.6371008], [-0.747467414, 2.389672659, 1.6371008], [0.747467414, -2.389672659, 1.6371008], [-0.747467414, -2.3896& +&72659, 1.6371008], [0.747467414, 2.389672659, -3.142244518], [-0.747467414, 2.389672659, -3.142244518], [0.747467414, -2& +&.389672659, -3.142244518], [-0.747467414, -2.389672659, -3.142244518], [1.369553141, 1.369553141, 2.115951587], [-1.3695& +&53141, 1.369553141, 2.115951587], [1.369553141, -1.369553141, 2.115951587], [-1.369553141, -1.369553141, 2.115951587], [& +&1.369553141, 1.369553141, -3.621095305], [-1.369553141, 1.369553141, -3.621095305], [1.369553141, -1.369553141, -3.62109& +&5305], [-1.369553141, -1.369553141, -3.621095305], [1.369553141, 2.868523446, 0.616981282], [-1.369553141, 2.868523446, & +&0.616981282], [1.369553141, -2.868523446, 0.616981282], [-1.369553141, -2.868523446, 0.616981282], [1.369553141, 2.86852& +&3446, -2.122125], [-1.369553141, 2.868523446, -2.122125], [1.369553141, -2.868523446, -2.122125], [-1.369553141, -2.8685& +&23446, -2.122125], [2.868523446, 1.369553141, 0.616981282], [-2.868523446, 1.369553141, 0.616981282], [2.868523446, -1.3& +&69553141, 0.616981282], [-2.868523446, -1.369553141, 0.616981282], [2.868523446, 1.369553141, -2.122125], [-2.868523446,& +& 1.369553141, -2.122125], [2.868523446, -1.369553141, -2.122125], [-2.868523446, -1.369553141, -2.122125], [1.655722102,& +& 3.039467502, -0.752571859], [-1.655722102, 3.039467502, -0.752571859], [1.655722102, -3.039467502, -0.752571859], [-1.6& +&55722102, -3.039467502, -0.752571859], [3.039467502, 1.655722102, -0.752571859], [-3.039467502, 1.655722102, -0.75257185& +&9], [3.039467502, -1.655722102, -0.752571859], [-3.039467502, -1.655722102, -0.752571859], [1.655722102, 0.0, 2.28689564& +&3], [-1.655722102, 0.0, 2.286895643], [1.655722102, 0.0, -3.792039361], [-1.655722102, 0.0, -3.792039361], [3.039467502,& +& 0.0, -2.408293961], [-3.039467502, 0.0, -2.408293961], [0.0, 1.655722102, 2.286895643], [0.0, -1.655722102, 2.286895643& +&], [0.0, 1.655722102, -3.792039361], [0.0, -1.655722102, -3.792039361], [0.0, 3.039467502, 0.903150243], [0.0, -3.039467& +&502, 0.903150243], [0.0, 3.039467502, -2.408293961], [0.0, -3.039467502, -2.408293961], [-3.733962713, 0.0, 0.376285929]& +&, [-1.44757031, 2.286392403, 0.376285929], [-1.44757031, -2.286392403, 0.376285929], [-1.44757031, 0.0, 2.662678332], [-& +&0.127521041, 1.320049269, 1.696335199], [-2.76761958, 1.320049269, 1.696335199], [-0.127521041, -1.320049269, 1.69633519& +&9], [-2.76761958, -1.320049269, 1.696335199], [-2.76761958, 1.320049269, -0.94376334], [-2.76761958, -1.320049269, -0.94& +&376334], [-1.024323328, 0.423246982, 2.582938191], [-1.870817293, 0.423246982, 2.582938191], [-1.024323328, -0.423246982& +&, 2.582938191], [-1.870817293, -0.423246982, 2.582938191], [-1.024323328, 2.206652262, 0.799532912], [-1.870817293, 2.20& +&6652262, 0.799532912], [-1.024323328, -2.206652262, 0.799532912], [-1.870817293, -2.206652262, 0.799532912], [-1.8708172& +&93, 2.206652262, -0.046961053], [-1.870817293, -2.206652262, -0.046961053], [-3.654222572, 0.423246982, 0.799532912], [-& +&3.654222572, -0.423246982, 0.799532912], [-3.654222572, 0.423246982, -0.046961053], [-3.654222572, -0.423246982, -0.0469& +&61053], [-3.02614375, 1.57857344, 0.870049041], [-3.02614375, -1.57857344, 0.870049041], [-3.02614375, 1.57857344, -0.11& +&7477182], [-3.02614375, -1.57857344, -0.117477182], [-3.02614375, 0.493763111, 1.954859369], [-3.02614375, -0.493763111,& +& 1.954859369], [-3.02614375, 0.493763111, -1.20228751], [-3.02614375, -0.493763111, -1.20228751], [-0.953807199, 1.57857& +&344, 1.954859369], [-1.941333422, 1.57857344, 1.954859369], [-0.953807199, -1.57857344, 1.954859369], [-1.941333422, -1.& +&57857344, 1.954859369], [-0.542868905, 0.904701405, 2.271179318], [-2.352271716, 0.904701405, 2.271179318], [-0.54286890& +&5, -0.904701405, 2.271179318], [-2.352271716, -0.904701405, 2.271179318], [-0.542868905, 1.894893389, 1.280987335], [-2.& +&352271716, 1.894893389, 1.280987335], [-0.542868905, -1.894893389, 1.280987335], [-2.352271716, -1.894893389, 1.28098733& +&5], [-2.352271716, 1.894893389, -0.528415476], [-2.352271716, -1.894893389, -0.528415476], [-3.342463699, 0.904701405, 1& +&.280987335], [-3.342463699, -0.904701405, 1.280987335], [-3.342463699, 0.904701405, -0.528415476], [-3.342463699, -0.904& +&701405, -0.528415476], [-2.541309624, 2.007815862, 0.376285929], [-2.541309624, -2.007815862, 0.376285929], [-3.45538617& +&2, 1.093739313, 0.376285929], [-3.455386172, -1.093739313, 0.376285929], [-0.353830997, 0.0, 2.384101791], [-2.541309624& +&, 0.0, 2.384101791], [-3.455386172, 0.0, 1.470025243], [-3.455386172, 0.0, -0.717453384], [-1.44757031, 1.093739313, 2.3& +&84101791], [-1.44757031, -1.093739313, 2.384101791], [-1.44757031, 2.007815862, 1.470025243], [-1.44757031, -2.007815862& +&, 1.470025243], [3.733962713, 0.0, 0.376285929], [1.44757031, 2.286392403, 0.376285929], [1.44757031, -2.286392403, 0.37& +&6285929], [1.44757031, 0.0, 2.662678332], [2.76761958, 1.320049269, 1.696335199], [0.127521041, 1.320049269, 1.696335199& +&], [2.76761958, -1.320049269, 1.696335199], [0.127521041, -1.320049269, 1.696335199], [2.76761958, 1.320049269, -0.94376& +&334], [2.76761958, -1.320049269, -0.94376334], [1.870817293, 0.423246982, 2.582938191], [1.024323328, 0.423246982, 2.582& +&938191], [1.870817293, -0.423246982, 2.582938191], [1.024323328, -0.423246982, 2.582938191], [1.870817293, 2.206652262, & +&0.799532912], [1.024323328, 2.206652262, 0.799532912], [1.870817293, -2.206652262, 0.799532912], [1.024323328, -2.206652& +&262, 0.799532912], [1.870817293, 2.206652262, -0.046961053], [1.870817293, -2.206652262, -0.046961053], [3.654222572, 0.& +&423246982, 0.799532912], [3.654222572, -0.423246982, 0.799532912], [3.654222572, 0.423246982, -0.046961053], [3.65422257& +&2, -0.423246982, -0.046961053], [3.02614375, 1.57857344, 0.870049041], [3.02614375, -1.57857344, 0.870049041], [3.026143& +&75, 1.57857344, -0.117477182], [3.02614375, -1.57857344, -0.117477182], [3.02614375, 0.493763111, 1.954859369], [3.02614& +&375, -0.493763111, 1.954859369], [3.02614375, 0.493763111, -1.20228751], [3.02614375, -0.493763111, -1.20228751], [1.941& +&333422, 1.57857344, 1.954859369], [0.953807199, 1.57857344, 1.954859369], [1.941333422, -1.57857344, 1.954859369], [0.95& +&3807199, -1.57857344, 1.954859369], [2.352271716, 0.904701405, 2.271179318], [0.542868905, 0.904701405, 2.271179318], [2& +&.352271716, -0.904701405, 2.271179318], [0.542868905, -0.904701405, 2.271179318], [2.352271716, 1.894893389, 1.280987335& +&], [0.542868905, 1.894893389, 1.280987335], [2.352271716, -1.894893389, 1.280987335], [0.542868905, -1.894893389, 1.2809& +&87335], [2.352271716, 1.894893389, -0.528415476], [2.352271716, -1.894893389, -0.528415476], [3.342463699, 0.904701405, & +&1.280987335], [3.342463699, -0.904701405, 1.280987335], [3.342463699, 0.904701405, -0.528415476], [3.342463699, -0.90470& +&1405, -0.528415476], [2.541309624, 2.007815862, 0.376285929], [2.541309624, -2.007815862, 0.376285929], [3.455386172, 1.& +&093739313, 0.376285929], [3.455386172, -1.093739313, 0.376285929], [2.541309624, 0.0, 2.384101791], [0.353830997, 0.0, 2& +&.384101791], [3.455386172, 0.0, 1.470025243], [3.455386172, 0.0, -0.717453384], [1.44757031, 1.093739313, 2.384101791], & +&[1.44757031, -1.093739313, 2.384101791], [1.44757031, 2.007815862, 1.470025243], [1.44757031, -2.007815862, 1.470025243]& +& /), shape(sxyz_water_xtb),order=(/2,1/)) +real(wp), parameter, dimension(228) :: sarea_water_xtb = (/ 0.161385165, 0.161385165, 0.161385165, 0.161385165, 0.161385& +&165, 0.161385165, 0.412866318, 0.412866318, 0.412866318, 0.412866318, 0.412866318, 0.412866318, 0.412866318, 0.412866318& +&, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0& +&.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.34& +&6175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.346175271, 0.419150847, 0.419150847, 0.419150847, 0.41915& +&0847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.41915084& +&7, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.419150847, 0.404508178, 0.404508178, & +&0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.4& +&04508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.404508178, 0.4045& +&08178, 0.404508178, 0.404508178, 0.404508178, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.4087037& +&71, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771,& +& 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.408703771, 0.070423299, 0.070423299, 0.& +&070423299, 0.070423299, 0.180161591, 0.180161591, 0.180161591, 0.180161591, 0.180161591, 0.180161591, 0.151059761, 0.151& +&059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059& +&761, 0.151059761, 0.151059761, 0.151059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957& +&, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0& +&.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.17& +&6514367, 0.176514367, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.17834& +&5189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.070423299, 0.070423299, 0.070423299, 0.070423299, 0.18016159& +&1, 0.180161591, 0.180161591, 0.180161591, 0.180161591, 0.180161591, 0.151059761, 0.151059761, 0.151059761, 0.151059761, & +&0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.151059761, 0.1& +&51059761, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.182903957, 0.1829& +&03957, 0.182903957, 0.182903957, 0.182903957, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.1765143& +&67, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.176514367, 0.178345189,& +& 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.178345189, 0.& +&178345189, 0.178345189 /) +real(wp), parameter, dimension(228) :: su_water_xtb = (/ -0.006630861, -0.006630861, -0.007920973, -0.007920973, 0.00036& +&7573, -0.010264574, -0.006081081, -0.006081081, -0.006081081, -0.006081081, -0.009202704, -0.009202704, -0.009202704, -0& +&.009202704, -0.000970309, -0.000970309, -0.000970309, -0.000970309, -0.010388844, -0.010388844, -0.010388844, -0.0103888& +&44, -0.005657264, -0.005657264, -0.005657264, -0.005657264, -0.008488752, -0.008488752, -0.008488752, -0.008488752, -0.0& +&03962418, -0.003962418, -0.003962418, -0.003962418, -0.005224731, -0.005224731, -0.005224731, -0.005224731, -0.004136832& +&, -0.004136832, -0.004136832, -0.004136832, -0.005277559, -0.005277559, -0.005277559, -0.005277559, -0.008537699, -0.008& +&537699, -0.008537699, -0.008537699, -0.000994012, -0.000994012, -0.000994012, -0.000994012, -0.009689962, -0.009689962, & +&-0.009689962, -0.009689962, -0.004425021, -0.004425021, -0.004425021, -0.004425021, -0.010574482, -0.010574482, -0.01057& +&4482, -0.010574482, -0.003486387, -0.003486387, -0.003486387, -0.003486387, -0.008434058, -0.008434058, -0.008434058, -0& +&.008434058, -0.001918564, -0.001918564, -0.001918564, -0.001918564, -0.006009883, -0.006009883, -0.006009883, -0.0060098& +&83, -0.005036759, -0.005036759, -0.005036759, -0.005036759, -0.004780746, -0.004780746, -0.004780746, -0.004780746, -0.0& +&0045174, -0.00045174, -0.010363526, -0.010363526, -0.005499788, -0.005499788, 0.000877783, 0.000877783, -0.009755519, -0& +&.009755519, -0.00223682, -0.00223682, -0.00935995, -0.00935995, 0.01356953, 0.00151093, 0.00151093, 0.013151132, 2.363e-& +&06, 0.012640723, 2.363e-06, 0.012640723, 0.006472787, 0.006472787, 0.01576759, 0.012300159, 0.01576759, 0.012300159, 0.0& +&00649586, 0.014630464, 0.000649586, 0.014630464, 0.002770758, 0.002770758, 0.012978632, 0.012978632, 0.013421817, 0.0134& +&21817, 0.012165812, 0.012165812, 0.014377192, 0.014377192, 0.012573328, 0.012573328, 0.007581272, 0.007581272, 0.0155047& +&3, 0.015420317, 0.01550473, 0.015420317, 0.013694871, 0.01293609, 0.013694871, 0.01293609, 0.000124107, 0.014939669, 0.0& +&00124107, 0.014939669, 0.004661782, 0.004661782, 0.011660664, 0.011660664, 0.014414009, 0.014414009, 0.015328316, 0.0153& +&28316, 0.011904245, 0.011904245, 0.012069835, 0.012046975, 0.013290758, 0.014836869, 0.01524381, 0.01524381, 0.016037861& +&, 0.016037861, 0.01356953, 0.00151093, 0.00151093, 0.013151132, 0.012640723, 2.363e-06, 0.012640723, 2.363e-06, 0.006472& +&787, 0.006472787, 0.012300159, 0.01576759, 0.012300159, 0.01576759, 0.014630464, 0.000649586, 0.014630464, 0.000649586, & +&0.002770758, 0.002770758, 0.012978632, 0.012978632, 0.013421817, 0.013421817, 0.012165812, 0.012165812, 0.014377192, 0.0& +&14377192, 0.012573328, 0.012573328, 0.007581272, 0.007581272, 0.015420317, 0.01550473, 0.015420317, 0.01550473, 0.012936& +&09, 0.013694871, 0.01293609, 0.013694871, 0.014939669, 0.000124107, 0.014939669, 0.000124107, 0.004661782, 0.004661782, & +&0.011660664, 0.011660664, 0.014414009, 0.014414009, 0.015328316, 0.015328316, 0.011904245, 0.011904245, 0.012046975, 0.0& +&12069835, 0.013290758, 0.014836869, 0.01524381, 0.01524381, 0.016037861, 0.016037861 /) +real(wp), parameter, dimension(228) :: spot_water_xtb = (/ 0.031266473, 0.031266473, -0.039078577, -0.039078577, 0.08746& +&6522, -0.094159025, 0.065164372, 0.065164372, 0.065164372, 0.065164372, -0.066046535, -0.066046535, -0.066046535, -0.066& +&046535, 0.089192982, 0.089192982, 0.089192982, 0.089192982, -0.092127949, -0.092127949, -0.092127949, -0.092127949, -0.0& +&21946445, -0.021946445, -0.021946445, -0.021946445, -0.05081336, -0.05081336, -0.05081336, -0.05081336, 0.066277399, 0.0& +&66277399, 0.066277399, 0.066277399, -0.005120525, -0.005120525, -0.005120525, -0.005120525, 0.01605877, 0.01605877, 0.01& +&605877, 0.01605877, -0.034322583, -0.034322583, -0.034322583, -0.034322583, -0.068912614, -0.068912614, -0.068912614, -0& +&.068912614, 0.039281896, 0.039281896, 0.039281896, 0.039281896, -0.079440405, -0.079440405, -0.079440405, -0.079440405, & +&0.088556433, 0.088556433, 0.088556433, 0.088556433, -0.083728349, -0.083728349, -0.083728349, -0.083728349, 0.010272497,& +& 0.010272497, 0.010272497, 0.010272497, -0.060198788, -0.060198788, -0.060198788, -0.060198788, 0.084519488, 0.084519488& +&, 0.084519488, 0.084519488, -0.040840948, -0.040840948, -0.040840948, -0.040840948, -0.02740837, -0.02740837, -0.0274083& +&7, -0.02740837, 0.009510213, 0.009510213, 0.009510213, 0.009510213, 0.125833515, 0.125833515, -0.084593648, -0.084593648& +&, -0.044503869, -0.044503869, 0.063050434, 0.063050434, -0.089045794, -0.089045794, 0.005276544, 0.005276544, -0.0696597& +&42, -0.069659742, 0.068265002, 0.015282926, 0.015282926, 0.098207039, 0.074634212, 0.08391385, 0.074634212, 0.08391385, & +&0.001914736, 0.001914736, 0.097306523, 0.096957122, 0.097306523, 0.096957122, 0.025337509, 0.045086741, 0.025337509, 0.0& +&45086741, 0.008853747, 0.008853747, 0.076080743, 0.076080743, 0.056918253, 0.056918253, 0.068356626, 0.068356626, 0.0411& +&61508, 0.041161508, 0.091718673, 0.091718673, 0.000958249, 0.000958249, 0.076500244, 0.081971056, 0.076500244, 0.0819710& +&56, 0.091960123, 0.092613541, 0.091960123, 0.092613541, 0.044563534, 0.068729219, 0.044563534, 0.068729219, 0.004291955,& +& 0.004291955, 0.081821098, 0.081821098, 0.036375504, 0.036375504, 0.045362522, 0.045362522, 0.063577096, 0.063577096, 0.& +&101238041, 0.096241469, 0.086820307, 0.033453981, 0.090802399, 0.090802399, 0.06221924, 0.06221924, 0.068265002, 0.01528& +&2926, 0.015282926, 0.098207039, 0.08391385, 0.074634212, 0.08391385, 0.074634212, 0.001914736, 0.001914736, 0.096957122,& +& 0.097306523, 0.096957122, 0.097306523, 0.045086741, 0.025337509, 0.045086741, 0.025337509, 0.008853747, 0.008853747, 0.& +&076080743, 0.076080743, 0.056918253, 0.056918253, 0.068356626, 0.068356626, 0.041161508, 0.041161508, 0.091718673, 0.091& +&718673, 0.000958249, 0.000958249, 0.081971056, 0.076500244, 0.081971056, 0.076500244, 0.092613541, 0.091960123, 0.092613& +&541, 0.091960123, 0.068729219, 0.044563534, 0.068729219, 0.044563534, 0.004291955, 0.004291955, 0.081821098, 0.081821098& +&, 0.036375504, 0.036375504, 0.045362522, 0.045362522, 0.063577096, 0.063577096, 0.096241469, 0.101238041, 0.086820307, 0& +&.033453981, 0.090802399, 0.090802399, 0.06221924, 0.06221924 /) diff --git a/app/main.f90 b/app/main.f90 index 00e131c..21ddb69 100644 --- a/app/main.f90 +++ b/app/main.f90 @@ -119,7 +119,11 @@ program CPCMX " ------------------------------------------------- ", & "" write(output_unit,'(5x,a)') "Reading COSMO data." - Call read_cosmo(config%csm_solvent,calc%solvent,config%database,error) + if (config%internal) then + Call load_solvent(config%smd_solvent,calc%solvent,error) + else + Call read_cosmo(config%csm_solvent,calc%solvent,config%database,error) + end if call check_error(error) Call read_cosmo(config%csm_solute,calc%solute,config%database,error) call check_error(error) @@ -517,6 +521,8 @@ subroutine get_arguments(config, error) end select end do + if (config%internal) return + if (config%isodens) then config%qc_calc="tm" inquire(file=config%database//"/isodens/"//config%sac_param_path, exist=ex) @@ -868,7 +874,7 @@ subroutine echo_init(config) if (config%internal) then config%smd_param_path="internal SMD parameter" config%sac_param_path="internal CPCM-X parameter" - !config%csm_solvent="internal COSMO Database File" + config%csm_solvent="internal COSMO Database File" end if diff --git a/src/cpxcalc.f90 b/src/cpxcalc.f90 index c9ee6c5..0d961b5 100644 --- a/src/cpxcalc.f90 +++ b/src/cpxcalc.f90 @@ -204,7 +204,8 @@ subroutine calculate_cpcmx(self,error) Call calcgas(self%solute%energy,self%solute%energy_gas,self%id_scr,self%solute%area,self%solute%sv,& &self%solute%su,self%solute%pot,self%solute%element,self%solute%id,self%T,self%param%eta,self%dG_is,self%dG_cc) Call compute_solvent(self%param,self%solvent%poti,self%solvent%sv,self%solvent%svt,& - &self%solvent%area,self%T,self%max_cycle,self%conv_crit) + &self%solvent%area,self%T,self%max_cycle,self%conv_crit,error) + if (allocated(error)) return Call compute_solute(self%param,self%solute%poti,self%solvent%poti,self%solute%sv,self%solute%svt,& &self%solvent%sv,self%solvent%svt,self%solute%area,self%solvent%area,self%T,self%chem_pot_sol) diff --git a/src/crs.f90 b/src/crs.f90 index 2af90a9..bd06396 100644 --- a/src/crs.f90 +++ b/src/crs.f90 @@ -149,8 +149,8 @@ subroutine compute_solute(param,sol_pot,solv_pot,sv_sol,svt_sol,sv_solv,svt_solv !allocate(W_v(size(sv_sol))) allocate(sol_pot(size(sv_sol))) - write(output_unit,'(5x,a)') & - "Calculate Solvent-Solute Interaction based on the converged Solvent Profile." + !write(output_unit,'(5x,a)') & + ! "Calculate Solvent-Solute Interaction based on the converged Solvent Profile." !W_v(:)=0.0_wp beta=(R*Jtokcal*T)/param%aeff temppot=0.0_wp @@ -182,12 +182,13 @@ subroutine compute_solute(param,sol_pot,solv_pot,sv_sol,svt_sol,sv_solv,svt_solv temppot=temppot+(area_solv(i)*solv_pot(i)) end do !write(*,*) beta*temppot - write(output_unit,'(5x,a)') "Done!", & - "" + !write(output_unit,'(5x,a)') "Done!", & + !"" end subroutine compute_solute -subroutine compute_solvent(param,pot_di,sv,svt,area,T,max_cycle,conv_crit) - use globals, only : autokcal +subroutine compute_solvent(param,pot_di,sv,svt,area,T,max_cycle,conv_crit,error) + use mctc_env, only: error_type, fatal_error + use globals, only : autokcal, to_string use type, only : parameter_type type(parameter_type), intent(in) :: param @@ -197,14 +198,17 @@ subroutine compute_solvent(param,pot_di,sv,svt,area,T,max_cycle,conv_crit) real(wp), intent(in) :: conv_crit integer, intent(in) :: max_cycle + !> Error handling + type(error_type), allocatable, intent(out) :: error + integer :: iter logical :: converged real(wp), allocatable :: edd(:, :) type(broyden_mixer) :: mixer real(wp), parameter :: mixer_damping = 0.4_wp - write(output_unit,'(5x,a)') "", & - "Converging Solvent Sigma Profile." + !write(output_unit,'(5x,a)') "", & + ! "Converging Solvent Sigma Profile." converged = .false. allocate(pot_di(size(sv))) @@ -225,11 +229,13 @@ subroutine compute_solvent(param,pot_di,sv,svt,area,T,max_cycle,conv_crit) converged = mixer%get_error() < conv_crit/autokcal if (iter >= max_cycle) exit end do + if (.not.converged) then - write(*,*) "Error, chemical potential could not be converged" - error stop + Call fatal_error(error,"Solvent Sigma Profile did not converge after "& + &//to_string(max_cycle)//" cycles.") + return end if - write(output_unit,'(5x,a,i3)') "Done! Chemical potential converged after Cycle ",iter + !write(output_unit,'(5x,a,i3)') "Done! Chemical potential converged after Cycle ",iter end subroutine compute_solvent diff --git a/src/defaultparameter.f90 b/src/defaultparameter.f90 deleted file mode 100644 index bfd2ebd..0000000 --- a/src/defaultparameter.f90 +++ /dev/null @@ -1,132 +0,0 @@ -module defaultparameter -use mctc_env, only: wp -use type, only: parameter_type - -type(parameter_type), parameter :: xtb_water = parameter_type (& -&0.30880726_wp, & -&7540.06830745_wp, & -&-1.26119686_wp, & -&15813.08917624_wp, & -&0.00845974_wp, & -&16.58382447_wp, & -&-0.23040291_wp, & -&-0.13909842_wp, & -&-10.60951107_wp,& -&0.0_wp) - -type(parameter_type), parameter :: xtb_other = parameter_type (& -&0.53725564_wp, & -&1977.88495090_wp, & -&1.61721497_wp, & -&2664.61735599_wp, & -&0.00806820_wp, & -&57.11402448_wp, & -&-0.12356319_wp, & -&-0.08426734_wp, & -&-8.41974122_wp,& -&0.0_wp) - -character(len=200),dimension(41), parameter :: xtb_water_smd = [character(len=200) ::& -&"#Zk - This are the default Parmeters for SMD/H2O", & -&"H -77.70436564", & -&"C -44.32921125", & -&"N -25.97069034", & -&"O -50.70232515", & -&"F -6.43754644", & -&"Cl -36.05536752", & -&"Br -20.79864972", & -&"S -18.13699434", & -&"#Zkk Matrix", & -&"H 00.00 76.79778940 00.00 00.00 00.00", & -&"C 00.00 -1.94928804 00.00 00.00 00.00", & -&"O 00.00 12.35744639 00.00 165.85557924 12.23268205", & -&"N 00.00 -24.36906946 00.00 00.00 00.00", & -&"P 00.00 00.00 00.00 00.00 00.00", & -&"#rzkk Matrix", & -&"H 00.00 1.84000000 00.00 1.55000000 00.00 00.00 00.00 00.00 00.00 00.00", & -&"C 1.55000000 1.84000000 1.84000000 1.84000000 1.84000000 2.20000000 2.20000000 2.10000000 2.30000000 2.60000000", & -&"N 00.00 1.84000000 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & -&"O 00.00 1.33000000 1.50000000 1.80000000 00.00 2.10000000 00.00 00.00 00.00 00.00", & -&"F 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & -&"P 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & -&"S 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & -&"Cl 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & -&"Br 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & -&"I 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & -&"#drzkk Matrix", & -&"H 00.00 0.30000000 00.00 0.30000000 00.00 00.00 00.00 00.00 00.00 00.00", & -&"C 0.30000000 0.30000000 0.30000000 0.30000000 0.30000000 0.30000000 0.30000000 0.30000000 0.30000000 0.30000000", & -&"N 00.00 0.30000000 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & -&"O 00.00 0.10000000 0.30000000 0.30000000 0.30000000 00.00 00.00 00.00 00.00 00.00", & -&"F 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & -&"P 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & -&"S 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & -&"Cl 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & -&"Br 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & -&"I 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & -&"#NC3", & -&"33.62391370", & -&"1.22500000", & -&"0.06500000"] - -character(len=200),dimension(58), parameter :: xtb_other_smd = [character(len=200) ::& -&"#Zk", & -&"C -3.70891582", & -&"O 38.16986455", & -&"N 11.67657766", & -&"Cl -26.23511892", & -&"Br -19.44296237", & -&"S -15.85282828", & -&"H -5.61002654", & -&"P -31.18737493", & -&"#Zk2", & -&"C 8.80543594", & -&"O -2.68778654", & -&"#Zk3", & -&"C -5.80252796", & -&"O -87.53912863", & -&"#Zkk Matrix", & -&"H 00.00 -6.10646558 -72.27657574 00.00", & -&"C 00.00 -15.05405921 00.00 -16.54455408", & -&"O 00.00 -20.55673110 00.00 00.00", & -&"N 00.00 00.00 00.00 00.00", & -&"#Zkk2 Matrix", & -&"O 00.00 65.41437683 00.00", & -&"C 00.00 00.00 -2.81967860", & -&"N 00.00 -32.31978386 00.00", & -&"#Zkk3 Matrix", & -&"O -40.24403232 67.09645304", & -&"N 00.00 00.00", & -&"#rzkk Matrix", & -&"H 00.00 1.55100494 00.00 1.53632796 00.00 00.00 00.00 00.00 00.00 00.00", & -&"C 1.54582282 1.83993169 1.83959886 2.07175304 1.84000000 2.24400000 2.20000000 2.10000000 2.30000000 2.60000000", & -&"N 00.00 1.84000000 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & -&"O 00.00 1.33181762 1.50000000 1.80000000 00.00 2.10000000 00.00 00.00 00.00 00.00", & -&"F 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & -&"P 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & -&"S 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & -&"Cl 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & -&"Br 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & -&"I 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & -&"#drzkk Matrix", & -&"H 00.00 0.30023238 00.00 0.30023238 00.00 00.00 00.00 00.00 00.00 00.00", & -&"C 0.30023238 0.30023238 0.30023238 0.30023238 0.30023238 0.30023238 0.30023238 0.30023238 0.30023238 0.30023238", & -&"N 00.00 0.30023238 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & -&"O 00.00 0.11286083 0.30023238 0.30023238 0.30023238 00.00 00.00 00.00 00.00 00.00", & -&"F 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & -&"P 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & -&"S 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & -&"Cl 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & -&"Br 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & -&"I 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & -&"#NC3", & -&"00.00", & -&"1.22500000", & -&"0.06500000", & -&"#Solvent", & -&"0.08563085", & -&"-7.21289853", & -&"-14.52469035", & -&"-5.13736584"] - -end module defaultparameter \ No newline at end of file diff --git a/src/globals.f90 b/src/globals.f90 index 5a1c3cc..f0b7769 100644 --- a/src/globals.f90 +++ b/src/globals.f90 @@ -58,6 +58,11 @@ module globals logical :: internal = .false. end type configuration_type + interface to_string + module procedure to_string_real + module procedure to_string_int + end interface to_string + contains ! Functions that are used in several modules function distance(xyz1,xyz2) @@ -137,4 +142,18 @@ end function sys_rename stat = sys_rename(src//c_null_char, tgt//c_null_char, len(src), len(tgt)) end subroutine rename + pure function to_string_real(x) result(str) + implicit none + real(wp), intent(in) :: x + character(len=20) :: str + write(str,*) x + end function to_string_real + +pure function to_string_int(x) result(str) + implicit none + integer, intent(in) :: x + character(len=20) :: str + write(str,*) x +end function to_string_int + end module globals diff --git a/src/initialize.f90 b/src/initialize.f90 index f4a2c33..ad8839c 100644 --- a/src/initialize.f90 +++ b/src/initialize.f90 @@ -16,12 +16,12 @@ module initialize_cosmo use mctc_env, only : wp, error_type, fatal_error - use, intrinsic :: iso_fortran_env, only : output_unit + use, intrinsic :: iso_fortran_env, only : output_unit, input_unit implicit none private - public :: read_cosmo, initialize_param, init_pr + public :: read_cosmo, initialize_param, init_pr, load_solvent interface initialize_param module procedure initialize_param_crs @@ -41,7 +41,7 @@ subroutine read_cosmo(compound,mol,database,error) character(*), intent(in) :: compound character(*), intent(in) :: database - character(100) :: line, ld1,ld2, ld3, ld4, ld5, ld6,home + character(200) :: line, ld1,ld2, ld3, ld4, ld5, ld6,home character(:), allocatable :: filen integer :: io_error, dummy1, num, ele_num real(wp) :: dummy3, dummy4, dummy5 @@ -58,8 +58,8 @@ subroutine read_cosmo(compound,mol,database,error) if (database .ne. "NONE") then filen=trim(database)//"/"//compound INQUIRE(file=trim(filen), EXIST=exists) - write(output_unit,'(5x,a)') "Database specified, reading .cosmo file from", & - filen + !write(output_unit,'(5x,a)') "Database specified, reading .cosmo file from", & + ! filen end if end if if (.NOT. exists) then @@ -67,9 +67,7 @@ subroutine read_cosmo(compound,mol,database,error) if (io_error .EQ. 0) then filen=trim(home)//"/"//compound INQUIRE(file=trim(filen), EXIST=exists) - if (exists) then - write(*,*) "No COSMO file in working directory, reading COSMO file from ", filen - else + if (.NOT. exists) then Call fatal_error(error,"No COSMO file in working directory or HOME directory for "// compound) return end if @@ -79,7 +77,7 @@ subroutine read_cosmo(compound,mol,database,error) end if end if - open(1,file=trim(filen),iostat=io_error) + open(input_unit,file=trim(filen),iostat=io_error) if (io_error .NE. 0) then Call fatal_error(error,"Problem while reading COSMO input. & @@ -89,7 +87,7 @@ subroutine read_cosmo(compound,mol,database,error) io_error=0 do while (io_error .GE. 0) - read(1,*,iostat=io_error) line + read(input_unit,*,iostat=io_error) line end do read(line,*) num allocate(mol%su(num)) @@ -97,23 +95,22 @@ subroutine read_cosmo(compound,mol,database,error) allocate(mol%area(num)) allocate(mol%xyz(num,3)) allocate(mol%pot(num)) - rewind(1) + rewind(input_unit) mol%id(:)=0 do while (line .NE. "$segment_information") - read(1,*) line + read(input_unit,*) line end do num=1 dummy4=0 do while (.TRUE.) - read(1,'(A1)',advance='no',iostat=io_error) line - if (line=="#") then - read(1,*) + read(input_unit,'(a)',iostat=io_error) line + if (line(:1)=="#") then cycle - else if (io_error .LT. 0) then + else if (io_error .lt. 0) then exit else - read(1,*) dummy1,mol%id(num),mol%xyz(num,1),mol%xyz(num,2),& + read(line,*) dummy1,mol%id(num),mol%xyz(num,1),mol%xyz(num,2),& &mol%xyz(num,3),dummy3,mol%area(num),mol%su(num),mol%pot(num) ! charges(num)=anint(charges(num)*1000)/1000 mol%pot(num)=mol%pot(num)*BtoA @@ -123,14 +120,14 @@ subroutine read_cosmo(compound,mol,database,error) num=num+1 end if end do - rewind(1) + rewind(input_unit) do while (line .NE. "#atom") - read(1,*) line + read(input_unit,*) line end do ele_num=0 do while (.TRUE.) - read(1,'(A1)',iostat=io_error) line + read(input_unit,'(A1)',iostat=io_error) line if (index(line,"$") .eq. 0) then ele_num=ele_num+1 else @@ -141,15 +138,15 @@ subroutine read_cosmo(compound,mol,database,error) allocate(mol%element(ele_num)) allocate(mol%atom_xyz(ele_num,3)) - rewind(1) + rewind(input_unit) do while (line .NE. "#atom") - read(1,*) line + read(input_unit,*) line end do do while (.TRUE.) - read(1,'(A1)',advance='no',iostat=io_error) line - if (line .NE. "$") then - read(1,*) dummy1, dummy3, dummy4, dummy5, element + read(input_unit,'(a)',iostat=io_error) line + if (line(:1) .NE. "$") then + read(line,*) dummy1, dummy3, dummy4, dummy5, element mol%element(dummy1)=to_lower(element) !write(*,*) elements(dummy1) mol%atom_xyz(dummy1,1)=dummy3*btoa @@ -160,12 +157,12 @@ subroutine read_cosmo(compound,mol,database,error) end if end do ! write(*,*) elements - rewind(1) + rewind(input_unit) do while (index(line,"area=") .EQ. 0) - read(1,*) line + read(input_unit,*) line end do - read(1,*,iostat=io_error) line, mol%volume + read(input_unit,*,iostat=io_error) line, mol%volume if ((io_error .ne. 0) .and. (index(database,'xtb') .eq. 0)) then write(output_unit,'(5x,a, t20, a)') & @@ -175,24 +172,48 @@ subroutine read_cosmo(compound,mol,database,error) INQUIRE(file=filen(:len(filen)-6)//".energy",exist=exists) if (exists) then - write(output_unit,'(5x,a)') "Reading energy for compound "//trim(compound)& - &//" from "//filen(:len(filen)-6)//".energy" + !write(output_unit,'(5x,a)') "Reading energy for compound "//trim(compound)& + ! &//" from "//filen(:len(filen)-6)//".energy" open(11,file=filen(:len(filen)-6)//".energy") read(11,*) mol%energy close(11) else - rewind(1) + rewind(input_unit) do while (line .NE. "$cosmo_energy") - read(1,*) line + read(input_unit,*) line end do - read (1,*) - read (1,*) line,ld1,ld2,ld3,ld4,ld5,ld6,mol%energy + read (input_unit,*) + read (input_unit,*) line,ld1,ld2,ld3,ld4,ld5,ld6,mol%energy end if - close(1) + close(input_unit) end subroutine read_cosmo + subroutine load_solvent(solvent,mol,error) + use type, only : molecule_data + use mctc_env, only : fatal_error, error_type + use data, only: solvent_name + use globals, only: to_lower + use internaldb + + type(molecule_data), intent(out) :: mol + character(len=*), intent(in) :: solvent + type(error_type), allocatable :: error + + character(len=200), allocatable :: cosmo_file(:) + character(:), allocatable :: norm_solv + integer :: un, k + + norm_solv=to_lower(solvent_name(solvent)) + if (norm_solv .eq. "") then + call fatal_error(error,trim(solvent)//" is not a valid solvent.") + else + Call internalcosmo(solvent, mol,error) + end if + + end subroutine load_solvent + subroutine initialize_param_crs(filename,param, error) use, intrinsic :: iso_fortran_env, only: output_unit, input_unit use globals, only : configuration_type @@ -289,7 +310,7 @@ end subroutine setup_cov subroutine load_param(method,solvent,self,error) use mctc_env, only: error_type, fatal_error, wp use cpxcalc, only: calculation_type - use defaultparameter + use internaldb character(len=*), intent(in) :: method character(len=*), intent(in) :: solvent diff --git a/src/internaldb.f90 b/src/internaldb.f90 new file mode 100644 index 0000000..07de16d --- /dev/null +++ b/src/internaldb.f90 @@ -0,0 +1,944 @@ +module internaldb +use mctc_env, only: wp +use type, only: parameter_type +use globals, only: btoa + +type(parameter_type), parameter :: xtb_water = parameter_type (& +&0.30880726_wp, & +&7540.06830745_wp, & +&-1.26119686_wp, & +&15813.08917624_wp, & +&0.00845974_wp, & +&16.58382447_wp, & +&-0.23040291_wp, & +&-0.13909842_wp, & +&-10.60951107_wp,& +&0.0_wp) + +type(parameter_type), parameter :: xtb_other = parameter_type (& +&0.53725564_wp, & +&1977.88495090_wp, & +&1.61721497_wp, & +&2664.61735599_wp, & +&0.00806820_wp, & +&57.11402448_wp, & +&-0.12356319_wp, & +&-0.08426734_wp, & +&-8.41974122_wp,& +&0.0_wp) + +character(len=200),dimension(41), parameter :: xtb_water_smd = [character(len=200) ::& +&"#Zk - This are the default Parmeters for SMD/H2O", & +&"H -77.70436564", & +&"C -44.32921125", & +&"N -25.97069034", & +&"O -50.70232515", & +&"F -6.43754644", & +&"Cl -36.05536752", & +&"Br -20.79864972", & +&"S -18.13699434", & +&"#Zkk Matrix", & +&"H 00.00 76.79778940 00.00 00.00 00.00", & +&"C 00.00 -1.94928804 00.00 00.00 00.00", & +&"O 00.00 12.35744639 00.00 165.85557924 12.23268205", & +&"N 00.00 -24.36906946 00.00 00.00 00.00", & +&"P 00.00 00.00 00.00 00.00 00.00", & +&"#rzkk Matrix", & +&"H 00.00 1.84000000 00.00 1.55000000 00.00 00.00 00.00 00.00 00.00 00.00", & +&"C 1.55000000 1.84000000 1.84000000 1.84000000 1.84000000 2.20000000 2.20000000 2.10000000 2.30000000 2.60000000", & +&"N 00.00 1.84000000 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & +&"O 00.00 1.33000000 1.50000000 1.80000000 00.00 2.10000000 00.00 00.00 00.00 00.00", & +&"F 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & +&"P 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & +&"S 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & +&"Cl 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & +&"Br 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & +&"I 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & +&"#drzkk Matrix", & +&"H 00.00 0.30000000 00.00 0.30000000 00.00 00.00 00.00 00.00 00.00 00.00", & +&"C 0.30000000 0.30000000 0.30000000 0.30000000 0.30000000 0.30000000 0.30000000 0.30000000 0.30000000 0.30000000", & +&"N 00.00 0.30000000 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & +&"O 00.00 0.10000000 0.30000000 0.30000000 0.30000000 00.00 00.00 00.00 00.00 00.00", & +&"F 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & +&"P 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & +&"S 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & +&"Cl 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & +&"Br 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & +&"I 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & +&"#NC3", & +&"33.62391370", & +&"1.22500000", & +&"0.06500000"] + +character(len=200),dimension(58), parameter :: xtb_other_smd = [character(len=200) ::& +&"#Zk", & +&"C -3.70891582", & +&"O 38.16986455", & +&"N 11.67657766", & +&"Cl -26.23511892", & +&"Br -19.44296237", & +&"S -15.85282828", & +&"H -5.61002654", & +&"P -31.18737493", & +&"#Zk2", & +&"C 8.80543594", & +&"O -2.68778654", & +&"#Zk3", & +&"C -5.80252796", & +&"O -87.53912863", & +&"#Zkk Matrix", & +&"H 00.00 -6.10646558 -72.27657574 00.00", & +&"C 00.00 -15.05405921 00.00 -16.54455408", & +&"O 00.00 -20.55673110 00.00 00.00", & +&"N 00.00 00.00 00.00 00.00", & +&"#Zkk2 Matrix", & +&"O 00.00 65.41437683 00.00", & +&"C 00.00 00.00 -2.81967860", & +&"N 00.00 -32.31978386 00.00", & +&"#Zkk3 Matrix", & +&"O -40.24403232 67.09645304", & +&"N 00.00 00.00", & +&"#rzkk Matrix", & +&"H 00.00 1.55100494 00.00 1.53632796 00.00 00.00 00.00 00.00 00.00 00.00", & +&"C 1.54582282 1.83993169 1.83959886 2.07175304 1.84000000 2.24400000 2.20000000 2.10000000 2.30000000 2.60000000", & +&"N 00.00 1.84000000 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & +&"O 00.00 1.33181762 1.50000000 1.80000000 00.00 2.10000000 00.00 00.00 00.00 00.00", & +&"F 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & +&"P 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & +&"S 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & +&"Cl 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & +&"Br 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & +&"I 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & +&"#drzkk Matrix", & +&"H 00.00 0.30023238 00.00 0.30023238 00.00 00.00 00.00 00.00 00.00 00.00", & +&"C 0.30023238 0.30023238 0.30023238 0.30023238 0.30023238 0.30023238 0.30023238 0.30023238 0.30023238 0.30023238", & +&"N 00.00 0.30023238 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & +&"O 00.00 0.11286083 0.30023238 0.30023238 0.30023238 00.00 00.00 00.00 00.00 00.00", & +&"F 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & +&"P 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & +&"S 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & +&"Cl 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & +&"Br 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & +&"I 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00", & +&"#NC3", & +&"00.00", & +&"1.22500000", & +&"0.06500000", & +&"#Solvent", & +&"0.08563085", & +&"-7.21289853", & +&"-14.52469035", & +&"-5.13736584"] + +include "DB/xtb/2methylpyridine.fh" +include "DB/xtb/4methyl2pentanone.fh" +include "DB/xtb/aceticacid.fh" +include "DB/xtb/acetonitrile.fh" +include "DB/xtb/acetophenone.fh" +include "DB/xtb/aniline.fh" +include "DB/xtb/anisole.fh" +include "DB/xtb/benzene.fh" +include "DB/xtb/benzylalcohol.fh" +include "DB/xtb/bromobenzene.fh" +include "DB/xtb/bromoethane.fh" +include "DB/xtb/bromoform.fh" +include "DB/xtb/bromooctane.fh" +include "DB/xtb/butanol.fh" +include "DB/xtb/butanone.fh" +include "DB/xtb/butylacetate.fh" +include "DB/xtb/butylbenzene.fh" +include "DB/xtb/carbondisulfide.fh" +include "DB/xtb/carbontet.fh" +include "DB/xtb/chlorobenzene.fh" +include "DB/xtb/chloroform.fh" +include "DB/xtb/chlorohexane.fh" +include "DB/xtb/cyclohexane.fh" +include "DB/xtb/cyclohexanone.fh" +include "DB/xtb/decalin.fh" +include "DB/xtb/decane.fh" +include "DB/xtb/decanol.fh" +include "DB/xtb/dibromoethane.fh" +include "DB/xtb/dibutylether.fh" +include "DB/xtb/dichloroethane.fh" +include "DB/xtb/diethylether.fh" +include "DB/xtb/diisopropylether.fh" +include "DB/xtb/dimethylacetamide.fh" +include "DB/xtb/dimethylformamide.fh" +include "DB/xtb/dimethylpyridine.fh" +include "DB/xtb/dimethylsulfoxide.fh" +include "DB/xtb/dodecane.fh" +include "DB/xtb/ethanol.fh" +include "DB/xtb/ethoxybenzene.fh" +include "DB/xtb/ethylacetate.fh" +include "DB/xtb/ethylbenzene.fh" +include "DB/xtb/fluorobenzene.fh" +include "DB/xtb/fluoroctane.fh" +include "DB/xtb/heptane.fh" +include "DB/xtb/hexadecane.fh" +include "DB/xtb/hexadecyliodide.fh" +include "DB/xtb/hexane.fh" +include "DB/xtb/hexanol.fh" +include "DB/xtb/iodobenzene.fh" +include "DB/xtb/isobutanol.fh" +include "DB/xtb/isooctane.fh" +include "DB/xtb/isopropanol.fh" +include "DB/xtb/isopropylbenzene.fh" +include "DB/xtb/isopropyltoluene.fh" +include "DB/xtb/mcresol.fh" +include "DB/xtb/mesitylene.fh" +include "DB/xtb/methoxyethanol.fh" +include "DB/xtb/methylenechloride.fh" +include "DB/xtb/methylformamide.fh" +include "DB/xtb/nitrobenzene.fh" +include "DB/xtb/nitroethane.fh" +include "DB/xtb/nitromethane.fh" +include "DB/xtb/nonane.fh" +include "DB/xtb/nonanol.fh" +include "DB/xtb/octane.fh" +include "DB/xtb/octanol.fh" +include "DB/xtb/odichlorobenzene.fh" +include "DB/xtb/onitrotoluene.fh" +include "DB/xtb/pentadecane.fh" +include "DB/xtb/pentane.fh" +include "DB/xtb/pentanol.fh" +include "DB/xtb/perfluorobenzene.fh" +include "DB/xtb/phenylether.fh" +include "DB/xtb/propanol.fh" +include "DB/xtb/pyridine.fh" +include "DB/xtb/secbutanol.fh" +include "DB/xtb/secbutylbenzene.fh" +include "DB/xtb/tbutylbenzene.fh" +include "DB/xtb/tetrachloroethene.fh" +include "DB/xtb/tetrahydrofuran.fh" +include "DB/xtb/tetrahydrothiophenedioxide.fh" +include "DB/xtb/tetralin.fh" +include "DB/xtb/toluene.fh" +include "DB/xtb/tributylphosphate.fh" +include "DB/xtb/triethylamine.fh" +include "DB/xtb/trimethylbenzene.fh" +include "DB/xtb/undecane.fh" +include "DB/xtb/water.fh" + + +contains + +subroutine internalcosmo(solvent,self,error) + use type, only: molecule_data + use mctc_env, only: error_type, fatal_error + character(len=*), intent(in) :: solvent + type(molecule_data) :: self + type(error_type), intent(out), allocatable :: error + + select case(solvent) + case default + Call fatal_error(error,"Solvent "//solvent//" was not found in the internal database.") + return + case("2methylpyridine") + self%id=sid_2methylpyridine_xtb + self%area=sarea_2methylpyridine_xtb + self%su=su_2methylpyridine_xtb + self%atom_xyz=axyz_2methylpyridine_xtb + self%element=aelement_2methylpyridine_xtb + self%energy=energy_2methylpyridine_xtb + self%xyz=sxyz_2methylpyridine_xtb + case("4methyl2pentanone") + self%id=sid_4methyl2pentanone_xtb + self%area=sarea_4methyl2pentanone_xtb + self%su=su_4methyl2pentanone_xtb + self%atom_xyz=axyz_4methyl2pentanone_xtb + self%element=aelement_4methyl2pentanone_xtb + self%energy=energy_4methyl2pentanone_xtb + self%xyz=sxyz_4methyl2pentanone_xtb + case("aceticacid") + self%id=sid_aceticacid_xtb + self%area=sarea_aceticacid_xtb + self%su=su_aceticacid_xtb + self%atom_xyz=axyz_aceticacid_xtb + self%element=aelement_aceticacid_xtb + self%energy=energy_aceticacid_xtb + self%xyz=sxyz_aceticacid_xtb + case("acetonitrile") + self%id=sid_acetonitrile_xtb + self%area=sarea_acetonitrile_xtb + self%su=su_acetonitrile_xtb + self%atom_xyz=axyz_acetonitrile_xtb + self%element=aelement_acetonitrile_xtb + self%energy=energy_acetonitrile_xtb + self%xyz=sxyz_acetonitrile_xtb + case("acetophenone") + self%id=sid_acetophenone_xtb + self%area=sarea_acetophenone_xtb + self%su=su_acetophenone_xtb + self%atom_xyz=axyz_acetophenone_xtb + self%element=aelement_acetophenone_xtb + self%energy=energy_acetophenone_xtb + self%xyz=sxyz_acetophenone_xtb + case("aniline") + self%id=sid_aniline_xtb + self%area=sarea_aniline_xtb + self%su=su_aniline_xtb + self%atom_xyz=axyz_aniline_xtb + self%element=aelement_aniline_xtb + self%energy=energy_aniline_xtb + self%xyz=sxyz_aniline_xtb + case("anisole") + self%id=sid_anisole_xtb + self%area=sarea_anisole_xtb + self%su=su_anisole_xtb + self%atom_xyz=axyz_anisole_xtb + self%element=aelement_anisole_xtb + self%energy=energy_anisole_xtb + self%xyz=sxyz_anisole_xtb + case("benzene") + self%id=sid_benzene_xtb + self%area=sarea_benzene_xtb + self%su=su_benzene_xtb + self%atom_xyz=axyz_benzene_xtb + self%element=aelement_benzene_xtb + self%energy=energy_benzene_xtb + self%xyz=sxyz_benzene_xtb + case("benzylalcohol") + self%id=sid_benzylalcohol_xtb + self%area=sarea_benzylalcohol_xtb + self%su=su_benzylalcohol_xtb + self%atom_xyz=axyz_benzylalcohol_xtb + self%element=aelement_benzylalcohol_xtb + self%energy=energy_benzylalcohol_xtb + self%xyz=sxyz_benzylalcohol_xtb + case("bromobenzene") + self%id=sid_bromobenzene_xtb + self%area=sarea_bromobenzene_xtb + self%su=su_bromobenzene_xtb + self%atom_xyz=axyz_bromobenzene_xtb + self%element=aelement_bromobenzene_xtb + self%energy=energy_bromobenzene_xtb + self%xyz=sxyz_bromobenzene_xtb + case("bromoethane") + self%id=sid_bromoethane_xtb + self%area=sarea_bromoethane_xtb + self%su=su_bromoethane_xtb + self%atom_xyz=axyz_bromoethane_xtb + self%element=aelement_bromoethane_xtb + self%energy=energy_bromoethane_xtb + self%xyz=sxyz_bromoethane_xtb + case("bromoform") + self%id=sid_bromoform_xtb + self%area=sarea_bromoform_xtb + self%su=su_bromoform_xtb + self%atom_xyz=axyz_bromoform_xtb + self%element=aelement_bromoform_xtb + self%energy=energy_bromoform_xtb + self%xyz=sxyz_bromoform_xtb + case("bromooctane") + self%id=sid_bromooctane_xtb + self%area=sarea_bromooctane_xtb + self%su=su_bromooctane_xtb + self%atom_xyz=axyz_bromooctane_xtb + self%element=aelement_bromooctane_xtb + self%energy=energy_bromooctane_xtb + self%xyz=sxyz_bromooctane_xtb + case("butanol") + self%id=sid_butanol_xtb + self%area=sarea_butanol_xtb + self%su=su_butanol_xtb + self%atom_xyz=axyz_butanol_xtb + self%element=aelement_butanol_xtb + self%energy=energy_butanol_xtb + self%xyz=sxyz_butanol_xtb + case("butanone") + self%id=sid_butanone_xtb + self%area=sarea_butanone_xtb + self%su=su_butanone_xtb + self%atom_xyz=axyz_butanone_xtb + self%element=aelement_butanone_xtb + self%energy=energy_butanone_xtb + self%xyz=sxyz_butanone_xtb + case("butylacetate") + self%id=sid_butylacetate_xtb + self%area=sarea_butylacetate_xtb + self%su=su_butylacetate_xtb + self%atom_xyz=axyz_butylacetate_xtb + self%element=aelement_butylacetate_xtb + self%energy=energy_butylacetate_xtb + self%xyz=sxyz_butylacetate_xtb + case("butylbenzene") + self%id=sid_butylbenzene_xtb + self%area=sarea_butylbenzene_xtb + self%su=su_butylbenzene_xtb + self%atom_xyz=axyz_butylbenzene_xtb + self%element=aelement_butylbenzene_xtb + self%energy=energy_butylbenzene_xtb + self%xyz=sxyz_butylbenzene_xtb + case("carbondisulfide") + self%id=sid_carbondisulfide_xtb + self%area=sarea_carbondisulfide_xtb + self%su=su_carbondisulfide_xtb + self%atom_xyz=axyz_carbondisulfide_xtb + self%element=aelement_carbondisulfide_xtb + self%energy=energy_carbondisulfide_xtb + self%xyz=sxyz_carbondisulfide_xtb + case("carbontet") + self%id=sid_carbontet_xtb + self%area=sarea_carbontet_xtb + self%su=su_carbontet_xtb + self%atom_xyz=axyz_carbontet_xtb + self%element=aelement_carbontet_xtb + self%energy=energy_carbontet_xtb + self%xyz=sxyz_carbontet_xtb + case("chlorobenzene") + self%id=sid_chlorobenzene_xtb + self%area=sarea_chlorobenzene_xtb + self%su=su_chlorobenzene_xtb + self%atom_xyz=axyz_chlorobenzene_xtb + self%element=aelement_chlorobenzene_xtb + self%energy=energy_chlorobenzene_xtb + self%xyz=sxyz_chlorobenzene_xtb + case("chloroform") + self%id=sid_chloroform_xtb + self%area=sarea_chloroform_xtb + self%su=su_chloroform_xtb + self%atom_xyz=axyz_chloroform_xtb + self%element=aelement_chloroform_xtb + self%energy=energy_chloroform_xtb + self%xyz=sxyz_chloroform_xtb + case("chlorohexane") + self%id=sid_chlorohexane_xtb + self%area=sarea_chlorohexane_xtb + self%su=su_chlorohexane_xtb + self%atom_xyz=axyz_chlorohexane_xtb + self%element=aelement_chlorohexane_xtb + self%energy=energy_chlorohexane_xtb + self%xyz=sxyz_chlorohexane_xtb + case("cyclohexane") + self%id=sid_cyclohexane_xtb + self%area=sarea_cyclohexane_xtb + self%su=su_cyclohexane_xtb + self%atom_xyz=axyz_cyclohexane_xtb + self%element=aelement_cyclohexane_xtb + self%energy=energy_cyclohexane_xtb + self%xyz=sxyz_cyclohexane_xtb + case("cyclohexanone") + self%id=sid_cyclohexanone_xtb + self%area=sarea_cyclohexanone_xtb + self%su=su_cyclohexanone_xtb + self%atom_xyz=axyz_cyclohexanone_xtb + self%element=aelement_cyclohexanone_xtb + self%energy=energy_cyclohexanone_xtb + self%xyz=sxyz_cyclohexanone_xtb + case("decalin") + self%id=sid_decalin_xtb + self%area=sarea_decalin_xtb + self%su=su_decalin_xtb + self%atom_xyz=axyz_decalin_xtb + self%element=aelement_decalin_xtb + self%energy=energy_decalin_xtb + self%xyz=sxyz_decalin_xtb + case("decane") + self%id=sid_decane_xtb + self%area=sarea_decane_xtb + self%su=su_decane_xtb + self%atom_xyz=axyz_decane_xtb + self%element=aelement_decane_xtb + self%energy=energy_decane_xtb + self%xyz=sxyz_decane_xtb + case("decanol") + self%id=sid_decanol_xtb + self%area=sarea_decanol_xtb + self%su=su_decanol_xtb + self%atom_xyz=axyz_decanol_xtb + self%element=aelement_decanol_xtb + self%energy=energy_decanol_xtb + self%xyz=sxyz_decanol_xtb + case("dibromoethane") + self%id=sid_dibromoethane_xtb + self%area=sarea_dibromoethane_xtb + self%su=su_dibromoethane_xtb + self%atom_xyz=axyz_dibromoethane_xtb + self%element=aelement_dibromoethane_xtb + self%energy=energy_dibromoethane_xtb + self%xyz=sxyz_dibromoethane_xtb + case("dibutylether") + self%id=sid_dibutylether_xtb + self%area=sarea_dibutylether_xtb + self%su=su_dibutylether_xtb + self%atom_xyz=axyz_dibutylether_xtb + self%element=aelement_dibutylether_xtb + self%energy=energy_dibutylether_xtb + self%xyz=sxyz_dibutylether_xtb + case("dichloroethane") + self%id=sid_dichloroethane_xtb + self%area=sarea_dichloroethane_xtb + self%su=su_dichloroethane_xtb + self%atom_xyz=axyz_dichloroethane_xtb + self%element=aelement_dichloroethane_xtb + self%energy=energy_dichloroethane_xtb + self%xyz=sxyz_dichloroethane_xtb + case("diethylether") + self%id=sid_diethylether_xtb + self%area=sarea_diethylether_xtb + self%su=su_diethylether_xtb + self%atom_xyz=axyz_diethylether_xtb + self%element=aelement_diethylether_xtb + self%energy=energy_diethylether_xtb + self%xyz=sxyz_diethylether_xtb + case("diisopropylether") + self%id=sid_diisopropylether_xtb + self%area=sarea_diisopropylether_xtb + self%su=su_diisopropylether_xtb + self%atom_xyz=axyz_diisopropylether_xtb + self%element=aelement_diisopropylether_xtb + self%energy=energy_diisopropylether_xtb + self%xyz=sxyz_diisopropylether_xtb + case("dimethylacetamide") + self%id=sid_dimethylacetamide_xtb + self%area=sarea_dimethylacetamide_xtb + self%su=su_dimethylacetamide_xtb + self%atom_xyz=axyz_dimethylacetamide_xtb + self%element=aelement_dimethylacetamide_xtb + self%energy=energy_dimethylacetamide_xtb + self%xyz=sxyz_dimethylacetamide_xtb + case("dimethylformamide") + self%id=sid_dimethylformamide_xtb + self%area=sarea_dimethylformamide_xtb + self%su=su_dimethylformamide_xtb + self%atom_xyz=axyz_dimethylformamide_xtb + self%element=aelement_dimethylformamide_xtb + self%energy=energy_dimethylformamide_xtb + self%xyz=sxyz_dimethylformamide_xtb + case("dimethylpyridine") + self%id=sid_dimethylpyridine_xtb + self%area=sarea_dimethylpyridine_xtb + self%su=su_dimethylpyridine_xtb + self%atom_xyz=axyz_dimethylpyridine_xtb + self%element=aelement_dimethylpyridine_xtb + self%energy=energy_dimethylpyridine_xtb + self%xyz=sxyz_dimethylpyridine_xtb + case("dimethylsulfoxide") + self%id=sid_dimethylsulfoxide_xtb + self%area=sarea_dimethylsulfoxide_xtb + self%su=su_dimethylsulfoxide_xtb + self%atom_xyz=axyz_dimethylsulfoxide_xtb + self%element=aelement_dimethylsulfoxide_xtb + self%energy=energy_dimethylsulfoxide_xtb + self%xyz=sxyz_dimethylsulfoxide_xtb + case("dodecane") + self%id=sid_dodecane_xtb + self%area=sarea_dodecane_xtb + self%su=su_dodecane_xtb + self%atom_xyz=axyz_dodecane_xtb + self%element=aelement_dodecane_xtb + self%energy=energy_dodecane_xtb + self%xyz=sxyz_dodecane_xtb + case("ethanol") + self%id=sid_ethanol_xtb + self%area=sarea_ethanol_xtb + self%su=su_ethanol_xtb + self%atom_xyz=axyz_ethanol_xtb + self%element=aelement_ethanol_xtb + self%energy=energy_ethanol_xtb + self%xyz=sxyz_ethanol_xtb + case("ethoxybenzene") + self%id=sid_ethoxybenzene_xtb + self%area=sarea_ethoxybenzene_xtb + self%su=su_ethoxybenzene_xtb + self%atom_xyz=axyz_ethoxybenzene_xtb + self%element=aelement_ethoxybenzene_xtb + self%energy=energy_ethoxybenzene_xtb + self%xyz=sxyz_ethoxybenzene_xtb + case("ethylacetate") + self%id=sid_ethylacetate_xtb + self%area=sarea_ethylacetate_xtb + self%su=su_ethylacetate_xtb + self%atom_xyz=axyz_ethylacetate_xtb + self%element=aelement_ethylacetate_xtb + self%energy=energy_ethylacetate_xtb + self%xyz=sxyz_ethylacetate_xtb + case("ethylbenzene") + self%id=sid_ethylbenzene_xtb + self%area=sarea_ethylbenzene_xtb + self%su=su_ethylbenzene_xtb + self%atom_xyz=axyz_ethylbenzene_xtb + self%element=aelement_ethylbenzene_xtb + self%energy=energy_ethylbenzene_xtb + self%xyz=sxyz_ethylbenzene_xtb + case("fluorobenzene") + self%id=sid_fluorobenzene_xtb + self%area=sarea_fluorobenzene_xtb + self%su=su_fluorobenzene_xtb + self%atom_xyz=axyz_fluorobenzene_xtb + self%element=aelement_fluorobenzene_xtb + self%energy=energy_fluorobenzene_xtb + self%xyz=sxyz_fluorobenzene_xtb + case("fluoroctane") + self%id=sid_fluoroctane_xtb + self%area=sarea_fluoroctane_xtb + self%su=su_fluoroctane_xtb + self%atom_xyz=axyz_fluoroctane_xtb + self%element=aelement_fluoroctane_xtb + self%energy=energy_fluoroctane_xtb + self%xyz=sxyz_fluoroctane_xtb + case("heptane") + self%id=sid_heptane_xtb + self%area=sarea_heptane_xtb + self%su=su_heptane_xtb + self%atom_xyz=axyz_heptane_xtb + self%element=aelement_heptane_xtb + self%energy=energy_heptane_xtb + self%xyz=sxyz_heptane_xtb + case("hexadecane") + self%id=sid_hexadecane_xtb + self%area=sarea_hexadecane_xtb + self%su=su_hexadecane_xtb + self%atom_xyz=axyz_hexadecane_xtb + self%element=aelement_hexadecane_xtb + self%energy=energy_hexadecane_xtb + self%xyz=sxyz_hexadecane_xtb + case("hexadecyliodide") + self%id=sid_hexadecyliodide_xtb + self%area=sarea_hexadecyliodide_xtb + self%su=su_hexadecyliodide_xtb + self%atom_xyz=axyz_hexadecyliodide_xtb + self%element=aelement_hexadecyliodide_xtb + self%energy=energy_hexadecyliodide_xtb + self%xyz=sxyz_hexadecyliodide_xtb + case("hexane") + self%id=sid_hexane_xtb + self%area=sarea_hexane_xtb + self%su=su_hexane_xtb + self%atom_xyz=axyz_hexane_xtb + self%element=aelement_hexane_xtb + self%energy=energy_hexane_xtb + self%xyz=sxyz_hexane_xtb + case("hexanol") + self%id=sid_hexanol_xtb + self%area=sarea_hexanol_xtb + self%su=su_hexanol_xtb + self%atom_xyz=axyz_hexanol_xtb + self%element=aelement_hexanol_xtb + self%energy=energy_hexanol_xtb + self%xyz=sxyz_hexanol_xtb + case("iodobenzene") + self%id=sid_iodobenzene_xtb + self%area=sarea_iodobenzene_xtb + self%su=su_iodobenzene_xtb + self%atom_xyz=axyz_iodobenzene_xtb + self%element=aelement_iodobenzene_xtb + self%energy=energy_iodobenzene_xtb + self%xyz=sxyz_iodobenzene_xtb + case("isobutanol") + self%id=sid_isobutanol_xtb + self%area=sarea_isobutanol_xtb + self%su=su_isobutanol_xtb + self%atom_xyz=axyz_isobutanol_xtb + self%element=aelement_isobutanol_xtb + self%energy=energy_isobutanol_xtb + self%xyz=sxyz_isobutanol_xtb + case("isooctane") + self%id=sid_isooctane_xtb + self%area=sarea_isooctane_xtb + self%su=su_isooctane_xtb + self%atom_xyz=axyz_isooctane_xtb + self%element=aelement_isooctane_xtb + self%energy=energy_isooctane_xtb + self%xyz=sxyz_isooctane_xtb + case("isopropanol") + self%id=sid_isopropanol_xtb + self%area=sarea_isopropanol_xtb + self%su=su_isopropanol_xtb + self%atom_xyz=axyz_isopropanol_xtb + self%element=aelement_isopropanol_xtb + self%energy=energy_isopropanol_xtb + self%xyz=sxyz_isopropanol_xtb + case("isopropylbenzene") + self%id=sid_isopropylbenzene_xtb + self%area=sarea_isopropylbenzene_xtb + self%su=su_isopropylbenzene_xtb + self%atom_xyz=axyz_isopropylbenzene_xtb + self%element=aelement_isopropylbenzene_xtb + self%energy=energy_isopropylbenzene_xtb + self%xyz=sxyz_isopropylbenzene_xtb + case("isopropyltoluene") + self%id=sid_isopropyltoluene_xtb + self%area=sarea_isopropyltoluene_xtb + self%su=su_isopropyltoluene_xtb + self%atom_xyz=axyz_isopropyltoluene_xtb + self%element=aelement_isopropyltoluene_xtb + self%energy=energy_isopropyltoluene_xtb + self%xyz=sxyz_isopropyltoluene_xtb + case("mcresol") + self%id=sid_mcresol_xtb + self%area=sarea_mcresol_xtb + self%su=su_mcresol_xtb + self%atom_xyz=axyz_mcresol_xtb + self%element=aelement_mcresol_xtb + self%energy=energy_mcresol_xtb + self%xyz=sxyz_mcresol_xtb + case("mesitylene") + self%id=sid_mesitylene_xtb + self%area=sarea_mesitylene_xtb + self%su=su_mesitylene_xtb + self%atom_xyz=axyz_mesitylene_xtb + self%element=aelement_mesitylene_xtb + self%energy=energy_mesitylene_xtb + self%xyz=sxyz_mesitylene_xtb + case("methoxyethanol") + self%id=sid_methoxyethanol_xtb + self%area=sarea_methoxyethanol_xtb + self%su=su_methoxyethanol_xtb + self%atom_xyz=axyz_methoxyethanol_xtb + self%element=aelement_methoxyethanol_xtb + self%energy=energy_methoxyethanol_xtb + self%xyz=sxyz_methoxyethanol_xtb + case("methylenechloride") + self%id=sid_methylenechloride_xtb + self%area=sarea_methylenechloride_xtb + self%su=su_methylenechloride_xtb + self%atom_xyz=axyz_methylenechloride_xtb + self%element=aelement_methylenechloride_xtb + self%energy=energy_methylenechloride_xtb + self%xyz=sxyz_methylenechloride_xtb + case("methylformamide") + self%id=sid_methylformamide_xtb + self%area=sarea_methylformamide_xtb + self%su=su_methylformamide_xtb + self%atom_xyz=axyz_methylformamide_xtb + self%element=aelement_methylformamide_xtb + self%energy=energy_methylformamide_xtb + self%xyz=sxyz_methylformamide_xtb + case("nitrobenzene") + self%id=sid_nitrobenzene_xtb + self%area=sarea_nitrobenzene_xtb + self%su=su_nitrobenzene_xtb + self%atom_xyz=axyz_nitrobenzene_xtb + self%element=aelement_nitrobenzene_xtb + self%energy=energy_nitrobenzene_xtb + self%xyz=sxyz_nitrobenzene_xtb + case("nitroethane") + self%id=sid_nitroethane_xtb + self%area=sarea_nitroethane_xtb + self%su=su_nitroethane_xtb + self%atom_xyz=axyz_nitroethane_xtb + self%element=aelement_nitroethane_xtb + self%energy=energy_nitroethane_xtb + self%xyz=sxyz_nitroethane_xtb + case("nitromethane") + self%id=sid_nitromethane_xtb + self%area=sarea_nitromethane_xtb + self%su=su_nitromethane_xtb + self%atom_xyz=axyz_nitromethane_xtb + self%element=aelement_nitromethane_xtb + self%energy=energy_nitromethane_xtb + self%xyz=sxyz_nitromethane_xtb + case("nonane") + self%id=sid_nonane_xtb + self%area=sarea_nonane_xtb + self%su=su_nonane_xtb + self%atom_xyz=axyz_nonane_xtb + self%element=aelement_nonane_xtb + self%energy=energy_nonane_xtb + self%xyz=sxyz_nonane_xtb + case("nonanol") + self%id=sid_nonanol_xtb + self%area=sarea_nonanol_xtb + self%su=su_nonanol_xtb + self%atom_xyz=axyz_nonanol_xtb + self%element=aelement_nonanol_xtb + self%energy=energy_nonanol_xtb + self%xyz=sxyz_nonanol_xtb + case("octane") + self%id=sid_octane_xtb + self%area=sarea_octane_xtb + self%su=su_octane_xtb + self%atom_xyz=axyz_octane_xtb + self%element=aelement_octane_xtb + self%energy=energy_octane_xtb + self%xyz=sxyz_octane_xtb + case("octanol") + self%id=sid_octanol_xtb + self%area=sarea_octanol_xtb + self%su=su_octanol_xtb + self%atom_xyz=axyz_octanol_xtb + self%element=aelement_octanol_xtb + self%energy=energy_octanol_xtb + self%xyz=sxyz_octanol_xtb + case("odichlorobenzene") + self%id=sid_odichlorobenzene_xtb + self%area=sarea_odichlorobenzene_xtb + self%su=su_odichlorobenzene_xtb + self%atom_xyz=axyz_odichlorobenzene_xtb + self%element=aelement_odichlorobenzene_xtb + self%energy=energy_odichlorobenzene_xtb + self%xyz=sxyz_odichlorobenzene_xtb + case("onitrotoluene") + self%id=sid_onitrotoluene_xtb + self%area=sarea_onitrotoluene_xtb + self%su=su_onitrotoluene_xtb + self%atom_xyz=axyz_onitrotoluene_xtb + self%element=aelement_onitrotoluene_xtb + self%energy=energy_onitrotoluene_xtb + self%xyz=sxyz_onitrotoluene_xtb + case("pentadecane") + self%id=sid_pentadecane_xtb + self%area=sarea_pentadecane_xtb + self%su=su_pentadecane_xtb + self%atom_xyz=axyz_pentadecane_xtb + self%element=aelement_pentadecane_xtb + self%energy=energy_pentadecane_xtb + self%xyz=sxyz_pentadecane_xtb + case("pentane") + self%id=sid_pentane_xtb + self%area=sarea_pentane_xtb + self%su=su_pentane_xtb + self%atom_xyz=axyz_pentane_xtb + self%element=aelement_pentane_xtb + self%energy=energy_pentane_xtb + self%xyz=sxyz_pentane_xtb + case("pentanol") + self%id=sid_pentanol_xtb + self%area=sarea_pentanol_xtb + self%su=su_pentanol_xtb + self%atom_xyz=axyz_pentanol_xtb + self%element=aelement_pentanol_xtb + self%energy=energy_pentanol_xtb + self%xyz=sxyz_pentanol_xtb + case("perfluorobenzene") + self%id=sid_perfluorobenzene_xtb + self%area=sarea_perfluorobenzene_xtb + self%su=su_perfluorobenzene_xtb + self%atom_xyz=axyz_perfluorobenzene_xtb + self%element=aelement_perfluorobenzene_xtb + self%energy=energy_perfluorobenzene_xtb + self%xyz=sxyz_perfluorobenzene_xtb + case("phenylether") + self%id=sid_phenylether_xtb + self%area=sarea_phenylether_xtb + self%su=su_phenylether_xtb + self%atom_xyz=axyz_phenylether_xtb + self%element=aelement_phenylether_xtb + self%energy=energy_phenylether_xtb + self%xyz=sxyz_phenylether_xtb + case("propanol") + self%id=sid_propanol_xtb + self%area=sarea_propanol_xtb + self%su=su_propanol_xtb + self%atom_xyz=axyz_propanol_xtb + self%element=aelement_propanol_xtb + self%energy=energy_propanol_xtb + self%xyz=sxyz_propanol_xtb + case("pyridine") + self%id=sid_pyridine_xtb + self%area=sarea_pyridine_xtb + self%su=su_pyridine_xtb + self%atom_xyz=axyz_pyridine_xtb + self%element=aelement_pyridine_xtb + self%energy=energy_pyridine_xtb + self%xyz=sxyz_pyridine_xtb + case("secbutanol") + self%id=sid_secbutanol_xtb + self%area=sarea_secbutanol_xtb + self%su=su_secbutanol_xtb + self%atom_xyz=axyz_secbutanol_xtb + self%element=aelement_secbutanol_xtb + self%energy=energy_secbutanol_xtb + self%xyz=sxyz_secbutanol_xtb + case("secbutylbenzene") + self%id=sid_secbutylbenzene_xtb + self%area=sarea_secbutylbenzene_xtb + self%su=su_secbutylbenzene_xtb + self%atom_xyz=axyz_secbutylbenzene_xtb + self%element=aelement_secbutylbenzene_xtb + self%energy=energy_secbutylbenzene_xtb + self%xyz=sxyz_secbutylbenzene_xtb + case("tbutylbenzene") + self%id=sid_tbutylbenzene_xtb + self%area=sarea_tbutylbenzene_xtb + self%su=su_tbutylbenzene_xtb + self%atom_xyz=axyz_tbutylbenzene_xtb + self%element=aelement_tbutylbenzene_xtb + self%energy=energy_tbutylbenzene_xtb + self%xyz=sxyz_tbutylbenzene_xtb + case("tetrachloroethene") + self%id=sid_tetrachloroethene_xtb + self%area=sarea_tetrachloroethene_xtb + self%su=su_tetrachloroethene_xtb + self%atom_xyz=axyz_tetrachloroethene_xtb + self%element=aelement_tetrachloroethene_xtb + self%energy=energy_tetrachloroethene_xtb + self%xyz=sxyz_tetrachloroethene_xtb + case("tetrahydrofuran") + self%id=sid_tetrahydrofuran_xtb + self%area=sarea_tetrahydrofuran_xtb + self%su=su_tetrahydrofuran_xtb + self%atom_xyz=axyz_tetrahydrofuran_xtb + self%element=aelement_tetrahydrofuran_xtb + self%energy=energy_tetrahydrofuran_xtb + self%xyz=sxyz_tetrahydrofuran_xtb + case("tetrahydrothiophenedioxide") + self%id=sid_tetrahydrothiophenedioxide_xtb + self%area=sarea_tetrahydrothiophenedioxide_xtb + self%su=su_tetrahydrothiophenedioxide_xtb + self%atom_xyz=axyz_tetrahydrothiophenedioxide_xtb + self%element=aelement_tetrahydrothiophenedioxide_xtb + self%energy=energy_tetrahydrothiophenedioxide_xtb + self%xyz=sxyz_tetrahydrothiophenedioxide_xtb + case("tetralin") + self%id=sid_tetralin_xtb + self%area=sarea_tetralin_xtb + self%su=su_tetralin_xtb + self%atom_xyz=axyz_tetralin_xtb + self%element=aelement_tetralin_xtb + self%energy=energy_tetralin_xtb + self%xyz=sxyz_tetralin_xtb + case("toluene") + self%id=sid_toluene_xtb + self%area=sarea_toluene_xtb + self%su=su_toluene_xtb + self%atom_xyz=axyz_toluene_xtb + self%element=aelement_toluene_xtb + self%energy=energy_toluene_xtb + self%xyz=sxyz_toluene_xtb + case("tributylphosphate") + self%id=sid_tributylphosphate_xtb + self%area=sarea_tributylphosphate_xtb + self%su=su_tributylphosphate_xtb + self%atom_xyz=axyz_tributylphosphate_xtb + self%element=aelement_tributylphosphate_xtb + self%energy=energy_tributylphosphate_xtb + self%xyz=sxyz_tributylphosphate_xtb + case("triethylamine") + self%id=sid_triethylamine_xtb + self%area=sarea_triethylamine_xtb + self%su=su_triethylamine_xtb + self%atom_xyz=axyz_triethylamine_xtb + self%element=aelement_triethylamine_xtb + self%energy=energy_triethylamine_xtb + self%xyz=sxyz_triethylamine_xtb + case("trimethylbenzene") + self%id=sid_trimethylbenzene_xtb + self%area=sarea_trimethylbenzene_xtb + self%su=su_trimethylbenzene_xtb + self%atom_xyz=axyz_trimethylbenzene_xtb + self%element=aelement_trimethylbenzene_xtb + self%energy=energy_trimethylbenzene_xtb + self%xyz=sxyz_trimethylbenzene_xtb + case("undecane") + self%id=sid_undecane_xtb + self%area=sarea_undecane_xtb + self%su=su_undecane_xtb + self%atom_xyz=axyz_undecane_xtb + self%element=aelement_undecane_xtb + self%energy=energy_undecane_xtb + self%xyz=sxyz_undecane_xtb + case("water") + self%id=sid_water_xtb + self%area=sarea_water_xtb + self%su=su_water_xtb + self%atom_xyz=axyz_water_xtb + self%element=aelement_water_xtb + self%energy=energy_water_xtb + self%xyz=sxyz_water_xtb + end select + +end subroutine internalcosmo + +end module internaldb diff --git a/src/meson.build b/src/meson.build index c612d94..de795db 100644 --- a/src/meson.build +++ b/src/meson.build @@ -18,7 +18,7 @@ srcs += files( 'ElementParameters.f90', 'type.f90', 'cpxcalc.f90', - 'defaultparameter.f90', + 'internaldb.f90', 'bonding.f90', 'broyden.f90', 'crs.f90', diff --git a/src/profile.f90 b/src/profile.f90 index 6c73f30..92be717 100644 --- a/src/profile.f90 +++ b/src/profile.f90 @@ -198,7 +198,6 @@ subroutine split_sigma(sv,area,hb_group,ident,elements,sigma3,nam) nh_count=0 ! Choose to which profile (OH,OT,NH) each Segment belongs. - do i=1,size(sv) select case (elements(int(ident(i)))) case ("o", "n", "f") From 38029561077a12a21215efdd05104ed858645ae9 Mon Sep 17 00:00:00 2001 From: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com> Date: Fri, 27 Jan 2023 12:12:31 +0100 Subject: [PATCH 05/15] Bugfixes. Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com> --- app/main.f90 | 19 +++++++++++++------ src/qc_calc.f90 | 18 ++++++++++++++++-- 2 files changed, 29 insertions(+), 8 deletions(-) diff --git a/app/main.f90 b/app/main.f90 index 21ddb69..1cbd41b 100644 --- a/app/main.f90 +++ b/app/main.f90 @@ -452,13 +452,12 @@ subroutine get_arguments(config, error) Call get_variable("CPXHOME",home) if (.not.allocated(home)) then - call fatal_error(error, "CPXHOME Variable ist not set.") - RETURN + Call move_line("/",home) + else + if (home(len(home):len(home)) .ne. "/") call move_line(home//"/",home) end if - ex=.false. - if (home(len(home):len(home)) .ne. "/") call move_line(home//"/",home) config%isodens=.false. iarg = 0 @@ -521,7 +520,15 @@ subroutine get_arguments(config, error) end select end do - if (config%internal) return + if (config%internal) then + select case (config%qc_calc) + case default + Call fatal_error(error,"Internal mode only available for xTB") + return + case ('xtb','xTB') + return + end select + end if if (config%isodens) then config%qc_calc="tm" @@ -769,7 +776,7 @@ subroutine use_default(config, solv, home, error) inquire(file=home//"cpcmx.toml",exist=ex) if (.not. ex) then - call fatal_error(error, "No configuration found in "//home) + !call fatal_error(error, "No configuration found in "//home) return else config%config_path=home//"cpcmx.toml" diff --git a/src/qc_calc.f90 b/src/qc_calc.f90 index 13b1855..a18ac62 100644 --- a/src/qc_calc.f90 +++ b/src/qc_calc.f90 @@ -60,7 +60,15 @@ subroutine xtb(solvent, level, error) charge=0 multi=0 - xtb_bin='xtb_dev' + xtb_bin="xtb" + + Call execute_command_line(xtb_bin//" --version 2>/dev/null", WAIT=.true.,cmdstat=io_error) + + if (io_error .ne. 0) then + Call fatal_error(error,'Could not run xTB.Please check if xTB is installed and your path is setup correctly.') + write(output_unit,'(a)') "" + return + end if write(output_unit,'(a)') "" write(output_unit,'(10x,a)') & @@ -79,7 +87,13 @@ subroutine xtb(solvent, level, error) return end if - Call execute_command_line(xtb_bin//" coord --gfn "//level//" --norestart > gas.out 2>error", WAIT=.true.) + Call execute_command_line(xtb_bin//" coord --gfn "//level//" --norestart > gas.out 2>error", WAIT=.true.,exitstat=io_error) + + if (io_error .ne. 0) then + Call fatal_error(error,'Error while running gas phase calculation.') + write(output_unit,'(a)') "" + return + end if write(output_unit,'(5x, A)') & "Done! Gas phase calculation terminated normally.", & From 5d0d904e0dd7383bea9a3ad6a2783a007533a616 Mon Sep 17 00:00:00 2001 From: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com> Date: Fri, 27 Jan 2023 14:37:45 +0100 Subject: [PATCH 06/15] Finish refactor (hopefully) and minor bugfix in DB. Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com> --- DB/xtb/2methylpyridine.fh | 4 +- DB/xtb/4methyl2pentanone.fh | 4 +- DB/xtb/aceticacid.fh | 2 +- DB/xtb/acetonitrile.fh | 2 +- DB/xtb/acetophenone.fh | 4 +- DB/xtb/aniline.fh | 4 +- DB/xtb/anisole.fh | 4 +- DB/xtb/benzene.fh | 4 +- DB/xtb/benzylalcohol.fh | 4 +- DB/xtb/bromobenzene.fh | 4 +- DB/xtb/bromoethane.fh | 2 +- DB/xtb/bromoform.fh | 2 +- DB/xtb/bromooctane.fh | 4 +- DB/xtb/butanol.fh | 4 +- DB/xtb/butanone.fh | 4 +- DB/xtb/butylacetate.fh | 4 +- DB/xtb/butylbenzene.fh | 4 +- DB/xtb/carbondisulfide.fh | 2 +- DB/xtb/carbontet.fh | 2 +- DB/xtb/chlorobenzene.fh | 4 +- DB/xtb/chloroform.fh | 2 +- DB/xtb/chlorohexane.fh | 4 +- DB/xtb/cyclohexane.fh | 4 +- DB/xtb/cyclohexanone.fh | 4 +- DB/xtb/decalin.fh | 5 +- DB/xtb/decane.fh | 5 +- DB/xtb/decanol.fh | 5 +- DB/xtb/dibromoethane.fh | 2 +- DB/xtb/dibutylether.fh | 4 +- DB/xtb/dichloroethane.fh | 2 +- DB/xtb/diethylether.fh | 4 +- DB/xtb/diisopropylether.fh | 4 +- DB/xtb/dimethylacetamide.fh | 4 +- DB/xtb/dimethylformamide.fh | 4 +- DB/xtb/dimethylpyridine.fh | 4 +- DB/xtb/dimethylsulfoxide.fh | 4 +- DB/xtb/dodecane.fh | 6 +- DB/xtb/ethanol.fh | 2 +- DB/xtb/ethoxybenzene.fh | 4 +- DB/xtb/ethylacetate.fh | 4 +- DB/xtb/ethylbenzene.fh | 4 +- DB/xtb/fluorobenzene.fh | 4 +- DB/xtb/fluoroctane.fh | 4 +- DB/xtb/heptane.fh | 4 +- DB/xtb/hexadecane.fh | 7 +- DB/xtb/hexadecyliodide.fh | 7 +- DB/xtb/hexane.fh | 4 +- DB/xtb/hexanol.fh | 4 +- DB/xtb/iodobenzene.fh | 4 +- DB/xtb/isobutanol.fh | 4 +- DB/xtb/isooctane.fh | 4 +- DB/xtb/isopropanol.fh | 4 +- DB/xtb/isopropylbenzene.fh | 4 +- DB/xtb/isopropyltoluene.fh | 4 +- DB/xtb/mcresol.fh | 4 +- DB/xtb/mesitylene.fh | 4 +- DB/xtb/methoxyethanol.fh | 4 +- DB/xtb/methylenechloride.fh | 2 +- DB/xtb/methylformamide.fh | 3 +- DB/xtb/nitrobenzene.fh | 4 +- DB/xtb/nitroethane.fh | 3 +- DB/xtb/nitromethane.fh | 2 +- DB/xtb/nonane.fh | 5 +- DB/xtb/nonanol.fh | 5 +- DB/xtb/octane.fh | 4 +- DB/xtb/octanol.fh | 4 +- DB/xtb/odichlorobenzene.fh | 4 +- DB/xtb/onitrotoluene.fh | 4 +- DB/xtb/pentadecane.fh | 6 +- DB/xtb/pentane.fh | 4 +- DB/xtb/pentanol.fh | 4 +- DB/xtb/perfluorobenzene.fh | 4 +- DB/xtb/phenylether.fh | 4 +- DB/xtb/propanol.fh | 4 +- DB/xtb/pyridine.fh | 3 +- DB/xtb/rewrite_cosmo.py | 94 +++++++++++++++++++++++++++ DB/xtb/secbutanol.fh | 4 +- DB/xtb/secbutylbenzene.fh | 4 +- DB/xtb/tbutylbenzene.fh | 4 +- DB/xtb/tetrachloroethene.fh | 2 +- DB/xtb/tetrahydrofuran.fh | 4 +- DB/xtb/tetrahydrothiophenedioxide.fh | 4 +- DB/xtb/tetralin.fh | 4 +- DB/xtb/toluene.fh | 4 +- DB/xtb/tributylphosphate.fh | 6 +- DB/xtb/triethylamine.fh | 4 +- DB/xtb/trimethylbenzene.fh | 4 +- DB/xtb/undecane.fh | 6 +- DB/xtb/water.fh | 2 +- app/main.f90 | 15 +---- src/{ => cpcmx}/ElementParameters.f90 | 0 src/{ => cpcmx}/bonding.f90 | 0 src/{ => cpcmx}/broyden.f90 | 0 src/{ => cpcmx}/cpxcalc.f90 | 0 src/{ => cpcmx}/crs.f90 | 0 src/{ => cpcmx}/data.f90 | 0 src/{ => cpcmx}/globals.f90 | 0 src/{ => cpcmx}/initialize.f90 | 0 src/{ => cpcmx}/internaldb.f90 | 0 src/{ => cpcmx}/isodens.f90 | 0 src/{ => cpcmx}/lapack.f90 | 0 src/cpcmx/meson.build | 38 +++++++++++ src/{ => cpcmx}/pr.f90 | 0 src/{ => cpcmx}/profile.f90 | 0 src/{ => cpcmx}/qc_calc.f90 | 0 src/{ => cpcmx}/sac.f90 | 0 src/{ => cpcmx}/sigma_av.f90 | 0 src/{ => cpcmx}/smd.f90 | 0 src/{ => cpcmx}/sort.f90 | 0 src/{ => cpcmx}/timer.f90 | 0 src/{ => cpcmx}/type.f90 | 0 src/cpx.f90 | 26 ++++++++ src/meson.build | 23 +------ 113 files changed, 338 insertions(+), 198 deletions(-) create mode 100755 DB/xtb/rewrite_cosmo.py rename src/{ => cpcmx}/ElementParameters.f90 (100%) rename src/{ => cpcmx}/bonding.f90 (100%) rename src/{ => cpcmx}/broyden.f90 (100%) rename src/{ => cpcmx}/cpxcalc.f90 (100%) rename src/{ => cpcmx}/crs.f90 (100%) rename src/{ => cpcmx}/data.f90 (100%) rename src/{ => cpcmx}/globals.f90 (100%) rename src/{ => cpcmx}/initialize.f90 (100%) rename src/{ => cpcmx}/internaldb.f90 (100%) rename src/{ => cpcmx}/isodens.f90 (100%) rename src/{ => cpcmx}/lapack.f90 (100%) create mode 100644 src/cpcmx/meson.build rename src/{ => cpcmx}/pr.f90 (100%) rename src/{ => cpcmx}/profile.f90 (100%) rename src/{ => cpcmx}/qc_calc.f90 (100%) rename src/{ => cpcmx}/sac.f90 (100%) rename src/{ => cpcmx}/sigma_av.f90 (100%) rename src/{ => cpcmx}/smd.f90 (100%) rename src/{ => cpcmx}/sort.f90 (100%) rename src/{ => cpcmx}/timer.f90 (100%) rename src/{ => cpcmx}/type.f90 (100%) create mode 100644 src/cpx.f90 diff --git a/DB/xtb/2methylpyridine.fh b/DB/xtb/2methylpyridine.fh index 9ba54ab..eed6987 100644 --- a/DB/xtb/2methylpyridine.fh +++ b/DB/xtb/2methylpyridine.fh @@ -9,8 +9,8 @@ real(wp), parameter, dimension(14,3) :: axyz_2methylpyridine_xtb = reshape(btoa* &02212205], [4.95055588081321, -2.13285636713874, 0.0], [4.92240628978996, 0.78901197636067, -1.6651602212205], [-3.71968& &382970866, 3.67800834920779, 0.0], [-5.8691397224244, -0.56015818933913, 0.0], [-3.19478124812561, -4.42263853292751, 0.& &0] /), shape(axyz_2methylpyridine_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(14) :: aelement_2methylpyridine_xtb = (/ 'n', 'c', 'c', 'c', 'c', 'c', 'c', 'h', & -&'h', 'h', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(14) :: aelement_2methylpyridine_xtb = (/ 'n ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c '& +&, 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(685) :: sid_2methylpyridine_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& & 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2,& & 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3,& diff --git a/DB/xtb/4methyl2pentanone.fh b/DB/xtb/4methyl2pentanone.fh index ab73cbc..6b0280a 100644 --- a/DB/xtb/4methyl2pentanone.fh +++ b/DB/xtb/4methyl2pentanone.fh @@ -14,8 +14,8 @@ real(wp), parameter, dimension(19,3) :: axyz_4methyl2pentanone_xtb = reshape(bto & 2.50243663892934, -2.54190410383553], [-5.21739669893371, 3.05617020713755, 0.31325765161923], [-7.05233367716351, 0.22& &312214749948, -0.09063532253217], [-5.19593540392471, 0.71724813101727, 2.67809316744321] /), shape(axyz_4methyl2pentano& &ne_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(19) :: aelement_4methyl2pentanone_xtb = (/ 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'h'& -&, 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(19) :: aelement_4methyl2pentanone_xtb = (/ 'o ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c& +& ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(890) :: sid_4methyl2pentanone_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & &1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & &1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, & diff --git a/DB/xtb/aceticacid.fh b/DB/xtb/aceticacid.fh index 3c9f732..9d3e3a0 100644 --- a/DB/xtb/aceticacid.fh +++ b/DB/xtb/aceticacid.fh @@ -6,7 +6,7 @@ real(wp), parameter, dimension(8,3) :: axyz_aceticacid_xtb = reshape(btoa*(/ [-1 &0078507, 0.0], [2.56435169349755, 0.09230477729256, -1.66597031420981], [2.56435169349755, 0.09230477729256, 1.665970314& &20981], [1.92684408294458, -2.78184142676739, 0.0], [-3.3142007088728, 2.69549789385961, 0.0] /), shape(axyz_aceticacid_& &xtb),order=(/2,1/)) -character(len=2), parameter, dimension(8) :: aelement_aceticacid_xtb = (/ 'o', 'o', 'c', 'c', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(8) :: aelement_aceticacid_xtb = (/ 'o ', 'o ', 'c ', 'c ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(452) :: sid_aceticacid_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& &, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& &, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& diff --git a/DB/xtb/acetonitrile.fh b/DB/xtb/acetonitrile.fh index 4951ada..7ca6ef4 100644 --- a/DB/xtb/acetonitrile.fh +++ b/DB/xtb/acetonitrile.fh @@ -6,7 +6,7 @@ real(wp), parameter, dimension(6,3) :: axyz_acetonitrile_xtb = reshape(btoa*(/ [ &-0.92686606274022], [0.0, 0.0, 1.80448434033335], [-0.97268220251189, 1.6847349943686, -1.62236733020083], [-0.972682202& &51189, -1.6847349943686, -1.62236733020083], [1.94536440502379, 0.0, -1.62236733020083] /), shape(axyz_acetonitrile_xtb)& &,order=(/2,1/)) -character(len=2), parameter, dimension(6) :: aelement_acetonitrile_xtb = (/ 'n', 'c', 'c', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(6) :: aelement_acetonitrile_xtb = (/ 'n ', 'c ', 'c ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(369) :: sid_acetonitrile_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& & 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& & 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,& diff --git a/DB/xtb/acetophenone.fh b/DB/xtb/acetophenone.fh index f204bbc..30737c6 100644 --- a/DB/xtb/acetophenone.fh +++ b/DB/xtb/acetophenone.fh @@ -10,8 +10,8 @@ real(wp), parameter, dimension(17,3) :: axyz_acetophenone_xtb = reshape(btoa*(/ &, 0.0], [-4.5881414611537, -4.47603027946064, 0.0], [-6.81810141603838, -0.34930251756271, 0.0], [4.38550576698398, 2.84& &221493183565, -1.6660543169687], [6.84978666760381, 1.24735174416436, 0.0], [4.38550576698398, 2.84221493183565, 1.66605& &43169687] /), shape(axyz_acetophenone_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(17) :: aelement_acetophenone_xtb = (/ 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c'& -&, 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(17) :: aelement_acetophenone_xtb = (/ 'o ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', '& +&c ', 'c ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(813) :: sid_acetophenone_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& & 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& & 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3,& diff --git a/DB/xtb/aniline.fh b/DB/xtb/aniline.fh index 99210b1..fd926bd 100644 --- a/DB/xtb/aniline.fh +++ b/DB/xtb/aniline.fh @@ -7,8 +7,8 @@ real(wp), parameter, dimension(14,3) :: axyz_aniline_xtb = reshape(btoa*(/ [0.0, &.0, -1.39892210118177], [-4.0699003058938, 0.0, -1.39892210118177], [4.05862689894925, 0.0, 3.25559480147019], [-4.05862& &689894925, 0.0, 3.25559480147019], [0.0, 0.0, 5.64506191720682], [-1.62755997566872, 0.0, -5.30736259067], [1.6275599756& &6872, 0.0, -5.30736259067] /), shape(axyz_aniline_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(14) :: aelement_aniline_xtb = (/ 'n', 'c', 'c', 'c', 'c', 'c', 'c', 'h', 'h', 'h'& -&, 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(14) :: aelement_aniline_xtb = (/ 'n ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', 'h ', & +&'h ', 'h ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(683) :: sid_aniline_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& &, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& &, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& diff --git a/DB/xtb/anisole.fh b/DB/xtb/anisole.fh index 190f4d6..4e61c05 100644 --- a/DB/xtb/anisole.fh +++ b/DB/xtb/anisole.fh @@ -9,8 +9,8 @@ real(wp), parameter, dimension(16,3) :: axyz_anisole_xtb = reshape(btoa*(/ [3.19 &0], [-6.45699528422522, 0.73459274964822, 0.0], [4.93205989373098, 1.61970682536169, 1.69540936577583], [4.9320598937309& &8, 1.61970682536169, -1.69540936577583], [6.89348278687809, -0.54366677983075, 0.0] /), shape(axyz_anisole_xtb),order=(/& &2,1/)) -character(len=2), parameter, dimension(16) :: aelement_anisole_xtb = (/ 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'h', 'h'& -&, 'h', 'h', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(16) :: aelement_anisole_xtb = (/ 'o ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', & +&'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(770) :: sid_anisole_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& &, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& &, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3& diff --git a/DB/xtb/benzene.fh b/DB/xtb/benzene.fh index 72af1b5..18450d7 100644 --- a/DB/xtb/benzene.fh +++ b/DB/xtb/benzene.fh @@ -6,8 +6,8 @@ real(wp), parameter, dimension(12,3) :: axyz_benzene_xtb = reshape(btoa*(/ [-2.2 &56, -1.31723757253515, 0.0], [2.28152240126956, 1.31723757253515, 0.0], [-4.06011318964417, -2.34410744298141, 0.0], [-4& &.06011318964417, 2.34410744298141, 0.0], [0.0, -4.68821488596283, 0.0], [0.0, 4.68821488596283, 0.0], [4.06011318964417,& & -2.34410744298141, 0.0], [4.06011318964417, 2.34410744298141, 0.0] /), shape(axyz_benzene_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(12) :: aelement_benzene_xtb = (/ 'c', 'c', 'c', 'c', 'c', 'c', 'h', 'h', 'h', 'h'& -&, 'h', 'h' /) +character(len=2), parameter, dimension(12) :: aelement_benzene_xtb = (/ 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', 'h ', 'h ', & +&'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(612) :: sid_benzene_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& &, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& &, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& diff --git a/DB/xtb/benzylalcohol.fh b/DB/xtb/benzylalcohol.fh index e29b2a1..b5fc2ed 100644 --- a/DB/xtb/benzylalcohol.fh +++ b/DB/xtb/benzylalcohol.fh @@ -11,8 +11,8 @@ real(wp), parameter, dimension(16,3) :: axyz_benzylalcohol_xtb = reshape(btoa*(/ &650711, -4.07958543858318, 0.24755779279716], [-4.00173219322761, 3.97479697863062, -0.23809814185295], [-3.838685311026& &42, -4.13536682461168, -0.60510790325271], [-6.23120034686808, -0.10625022437996, -0.85545772041466], [4.68188189207134,& & 0.78946243963342, -2.60767758896792] /), shape(axyz_benzylalcohol_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(16) :: aelement_benzylalcohol_xtb = (/ 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'h& -&', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(16) :: aelement_benzylalcohol_xtb = (/ 'o ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', & +&'c ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(783) :: sid_benzylalcohol_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& &, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& &, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& diff --git a/DB/xtb/bromobenzene.fh b/DB/xtb/bromobenzene.fh index 4f33892..4e6f688 100644 --- a/DB/xtb/bromobenzene.fh +++ b/DB/xtb/bromobenzene.fh @@ -7,8 +7,8 @@ real(wp), parameter, dimension(12,3) :: axyz_bromobenzene_xtb = reshape(btoa*(/ &51, 0.0, -1.44333105125814], [-2.27776312380351, 0.0, -1.44333105125814], [0.0, 0.0, -2.76173521080342], [4.069458241717& &28, 0.0, 2.22343368826272], [-4.06945824171728, 0.0, 2.22343368826272], [4.06255908878643, 0.0, -2.45691581848642], [-4.& &06255908878643, 0.0, -2.45691581848642], [0.0, 0.0, -4.81366154682266] /), shape(axyz_bromobenzene_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(12) :: aelement_bromobenzene_xtb = (/ 'br', 'c', 'c', 'c', 'c', 'c', 'c', 'h', 'h& -&', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(12) :: aelement_bromobenzene_xtb = (/ 'br', 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', '& +&h ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(623) :: sid_bromobenzene_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& & 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& & 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,& diff --git a/DB/xtb/bromoethane.fh b/DB/xtb/bromoethane.fh index 972236a..48edce6 100644 --- a/DB/xtb/bromoethane.fh +++ b/DB/xtb/bromoethane.fh @@ -7,7 +7,7 @@ real(wp), parameter, dimension(8,3) :: axyz_bromoethane_xtb = reshape(btoa*(/ [4 &3282, -1.69080956061616], [0.81118820710418, -2.24263347103282, 1.69080956061616], [-3.0773734775366, -0.08775325411372,& & 0.0], [-1.16491784037626, 2.09234175253376, 1.68299525077168], [-1.16491784037626, 2.09234175253376, -1.68299525077168]& & /), shape(axyz_bromoethane_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(8) :: aelement_bromoethane_xtb = (/ 'br', 'c', 'c', 'h', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(8) :: aelement_bromoethane_xtb = (/ 'br', 'c ', 'c ', 'h ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(445) :: sid_bromoethane_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & &1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & &1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & diff --git a/DB/xtb/bromoform.fh b/DB/xtb/bromoform.fh index 252f71f..0b232bd 100644 --- a/DB/xtb/bromoform.fh +++ b/DB/xtb/bromoform.fh @@ -4,7 +4,7 @@ integer, parameter, dimension(5) :: aid_bromoform_xtb = (/ 1, 2, 3, 4, 5 /) real(wp), parameter, dimension(5,3) :: axyz_bromoform_xtb = reshape(btoa*(/ [1.75728267187329, 3.04370287094494, 0.85264& &645135177], [1.75728267187329, -3.04370287094494, 0.85264645135177], [-3.5145653437466, 0.0, 0.85264645135177], [0.0, 0.& &0, -0.25341301287372], [0.0, 0.0, -2.30376841107906] /), shape(axyz_bromoform_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(5) :: aelement_bromoform_xtb = (/ 'br', 'br', 'br', 'c', 'h' /) +character(len=2), parameter, dimension(5) :: aelement_bromoform_xtb = (/ 'br', 'br', 'br', 'c ', 'h ' /) integer, parameter, dimension(341) :: sid_bromoform_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& & 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& & 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,& diff --git a/DB/xtb/bromooctane.fh b/DB/xtb/bromooctane.fh index 1f89f8a..687fe77 100644 --- a/DB/xtb/bromooctane.fh +++ b/DB/xtb/bromooctane.fh @@ -17,8 +17,8 @@ real(wp), parameter, dimension(26,3) :: axyz_bromooctane_xtb = reshape(btoa*(/ [ &, -1.68848063133089], [-8.38942540071161, -2.15102528439732, 1.69446576572166], [8.51972577548038, 2.13062547484592, 1.6& &5384966779744], [10.17389047295831, -0.28863811770903, 0.03580271192846], [8.52561213656949, 2.05838677932642, -1.691084& &17069421] /), shape(axyz_bromooctane_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(26) :: aelement_bromooctane_xtb = (/ 'br', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c'& -&, 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(26) :: aelement_bromooctane_xtb = (/ 'br', 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c& +& ', 'c ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(1199) :: sid_bromooctane_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& & 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& & 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,& diff --git a/DB/xtb/butanol.fh b/DB/xtb/butanol.fh index d042492..d0144be 100644 --- a/DB/xtb/butanol.fh +++ b/DB/xtb/butanol.fh @@ -10,8 +10,8 @@ real(wp), parameter, dimension(15,3) :: axyz_butanol_xtb = reshape(btoa*(/ [-5.4 &123, 1.8664012333854, -1.54731392810684], [4.1292964606443, 1.80861912715765, 1.79826128022524], [5.71553959238469, -0.5& &8639987116762, 0.07860082256398], [-5.44280085993103, 1.60733205517759, -1.4232659251601] /), shape(axyz_butanol_xtb),or& &der=(/2,1/)) -character(len=2), parameter, dimension(15) :: aelement_butanol_xtb = (/ 'o', 'c', 'c', 'c', 'c', 'h', 'h', 'h', 'h', 'h'& -&, 'h', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(15) :: aelement_butanol_xtb = (/ 'o ', 'c ', 'c ', 'c ', 'c ', 'h ', 'h ', 'h ', & +&'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(735) :: sid_butanol_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& &, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& &, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& diff --git a/DB/xtb/butanone.fh b/DB/xtb/butanone.fh index 2dec538..ef79f57 100644 --- a/DB/xtb/butanone.fh +++ b/DB/xtb/butanone.fh @@ -9,8 +9,8 @@ real(wp), parameter, dimension(13,3) :: axyz_butanone_xtb = reshape(btoa*(/ [1.1 &267284629, -1.9230629420804, -1.68900346407226], [3.85709278024628, 1.76376341282741, 1.66058719369096], [5.315700100433& &31, -0.80060812012333, 0.002463341056], [3.86246961996258, 1.76109222602105, -1.66272260151642] /), shape(axyz_butanone_& &xtb),order=(/2,1/)) -character(len=2), parameter, dimension(13) :: aelement_butanone_xtb = (/ 'o', 'c', 'c', 'c', 'c', 'h', 'h', 'h', 'h', 'h& -&', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(13) :: aelement_butanone_xtb = (/ 'o ', 'c ', 'c ', 'c ', 'c ', 'h ', 'h ', 'h ',& +& 'h ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(646) :: sid_butanone_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & &1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & &1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & diff --git a/DB/xtb/butylacetate.fh b/DB/xtb/butylacetate.fh index ec48c0c..b6027a1 100644 --- a/DB/xtb/butylacetate.fh +++ b/DB/xtb/butylacetate.fh @@ -14,8 +14,8 @@ real(wp), parameter, dimension(19,3) :: axyz_butylacetate_xtb = reshape(btoa*(/ &, 3.15848487793696, -1.20646743384788], [6.27686602458126, 1.21012012337052, -1.68967953524551], [6.41258756055784, 0.94& &465001568843, 1.64285123184706], [7.39395362069941, -1.61350187097793, -0.28045702313665] /), shape(axyz_butylacetate_xt& &b),order=(/2,1/)) -character(len=2), parameter, dimension(19) :: aelement_butylacetate_xtb = (/ 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'h'& -&, 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(19) :: aelement_butylacetate_xtb = (/ 'o ', 'o ', 'c ', 'c ', 'c ', 'c ', 'c ', '& +&c ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(963) :: sid_butylacetate_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& & 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& & 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,& diff --git a/DB/xtb/butylbenzene.fh b/DB/xtb/butylbenzene.fh index 4b9cdd2..0eadea2 100644 --- a/DB/xtb/butylbenzene.fh +++ b/DB/xtb/butylbenzene.fh @@ -16,8 +16,8 @@ real(wp), parameter, dimension(24,3) :: axyz_butylbenzene_xtb = reshape(btoa*(/ &67, -0.79496016450341], [-2.43848101662863, 4.03702969961957, -0.95991275556667], [-6.79803290737382, -4.0386303539963, & &0.89725649172523], [-6.79503652077321, 4.07785090547215, 0.73246862148255], [-8.99688190799628, 0.03788732738131, 1.6734& &5759772494] /), shape(axyz_butylbenzene_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(24) :: aelement_butylbenzene_xtb = (/ 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c'& -&, 'c', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(24) :: aelement_butylbenzene_xtb = (/ 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', '& +&c ', 'c ', 'c ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(1115) :: sid_butylbenzene_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& &, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& &, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& diff --git a/DB/xtb/carbondisulfide.fh b/DB/xtb/carbondisulfide.fh index 434ca0c..9be24e9 100644 --- a/DB/xtb/carbondisulfide.fh +++ b/DB/xtb/carbondisulfide.fh @@ -4,7 +4,7 @@ real(wp), parameter :: area_carbondisulfide_xtb = 160.4345463815451, volume_carb integer, parameter, dimension(3) :: aid_carbondisulfide_xtb = (/ 1, 2, 3 /) real(wp), parameter, dimension(3,3) :: axyz_carbondisulfide_xtb = reshape(btoa*(/ [0.0, 0.0, -2.95024088341573], [0.0, 0& &.0, 2.95024088341573], [0.0, 0.0, 0.0] /), shape(axyz_carbondisulfide_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(3) :: aelement_carbondisulfide_xtb = (/ 's', 's', 'c' /) +character(len=2), parameter, dimension(3) :: aelement_carbondisulfide_xtb = (/ 's ', 's ', 'c ' /) integer, parameter, dimension(230) :: sid_carbondisulfide_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& & 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& & 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2,& diff --git a/DB/xtb/carbontet.fh b/DB/xtb/carbontet.fh index 967aca1..fdb955f 100644 --- a/DB/xtb/carbontet.fh +++ b/DB/xtb/carbontet.fh @@ -5,7 +5,7 @@ real(wp), parameter, dimension(5,3) :: axyz_carbontet_xtb = reshape(btoa*(/ [1.9 &3865649722], [-1.95063865649722, 1.95063865649722, 1.95063865649722], [-1.95063865649722, -1.95063865649722, -1.95063865& &649722], [1.95063865649722, 1.95063865649722, -1.95063865649722], [0.0, 0.0, 0.0] /), shape(axyz_carbontet_xtb),order=(/& &2,1/)) -character(len=2), parameter, dimension(5) :: aelement_carbontet_xtb = (/ 'cl', 'cl', 'cl', 'cl', 'c' /) +character(len=2), parameter, dimension(5) :: aelement_carbontet_xtb = (/ 'cl', 'cl', 'cl', 'cl', 'c ' /) integer, parameter, dimension(296) :: sid_carbontet_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& & 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& & 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,& diff --git a/DB/xtb/chlorobenzene.fh b/DB/xtb/chlorobenzene.fh index 29694ac..20465fb 100644 --- a/DB/xtb/chlorobenzene.fh +++ b/DB/xtb/chlorobenzene.fh @@ -7,8 +7,8 @@ real(wp), parameter, dimension(12,3) :: axyz_chlorobenzene_xtb = reshape(btoa*(/ &10043051, 0.0, 1.41909015087667], [-2.2775810043051, 0.0, 1.41909015087667], [0.0, 0.0, 2.73847648209489], [4.0663363125& &1749, 0.0, -2.25123668684452], [-4.06633631251749, 0.0, -2.25123668684452], [4.06182067935797, 0.0, 2.43351628559998], [& &-4.06182067935797, 0.0, 2.43351628559998], [0.0, 0.0, 4.79037319663279] /), shape(axyz_chlorobenzene_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(12) :: aelement_chlorobenzene_xtb = (/ 'cl', 'c', 'c', 'c', 'c', 'c', 'c', 'h', '& -&h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(12) :: aelement_chlorobenzene_xtb = (/ 'cl', 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', & +&'h ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(605) :: sid_chlorobenzene_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& &, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& &, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& diff --git a/DB/xtb/chloroform.fh b/DB/xtb/chloroform.fh index c3d8c73..76c1f42 100644 --- a/DB/xtb/chloroform.fh +++ b/DB/xtb/chloroform.fh @@ -4,7 +4,7 @@ integer, parameter, dimension(5) :: aid_chloroform_xtb = (/ 1, 2, 3, 4, 5 /) real(wp), parameter, dimension(5,3) :: axyz_chloroform_xtb = reshape(btoa*(/ [-1.60524426618689, -2.7803646275943, 0.837& &24280965367], [-1.60524426618689, 2.7803646275943, 0.83724280965367], [3.21048853237376, 0.0, 0.83724280965367], [0.0, 0& &.0, -0.2269502312566], [0.0, 0.0, -2.28511996813968] /), shape(axyz_chloroform_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(5) :: aelement_chloroform_xtb = (/ 'cl', 'cl', 'cl', 'c', 'h' /) +character(len=2), parameter, dimension(5) :: aelement_chloroform_xtb = (/ 'cl', 'cl', 'cl', 'c ', 'h ' /) integer, parameter, dimension(314) :: sid_chloroform_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& &, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& &, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& diff --git a/DB/xtb/chlorohexane.fh b/DB/xtb/chlorohexane.fh index c8fd208..dffe0e1 100644 --- a/DB/xtb/chlorohexane.fh +++ b/DB/xtb/chlorohexane.fh @@ -14,8 +14,8 @@ real(wp), parameter, dimension(20,3) :: axyz_chlorohexane_xtb = reshape(btoa*(/ &54693204616154, -2.56091128478793], [7.40217080702615, 2.08342678239999, 0.11777790419501], [-6.1635734757868, -0.347273& &68592237, 2.45839403826861], [-7.5460018397732, -1.72115931150166, -0.2633798314932], [-6.47866356346532, 1.450561061822& &23, -0.3450988174655] /), shape(axyz_chlorohexane_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(20) :: aelement_chlorohexane_xtb = (/ 'cl', 'c', 'c', 'c', 'c', 'c', 'c', 'h', 'h& -&', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(20) :: aelement_chlorohexane_xtb = (/ 'cl', 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', '& +&h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(930) :: sid_chlorohexane_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& & 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& & 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,& diff --git a/DB/xtb/cyclohexane.fh b/DB/xtb/cyclohexane.fh index 5a20784..4f6f44c 100644 --- a/DB/xtb/cyclohexane.fh +++ b/DB/xtb/cyclohexane.fh @@ -11,8 +11,8 @@ real(wp), parameter, dimension(18,3) :: axyz_cyclohexane_xtb = reshape(btoa*(/ [ &.0, 2.85196253649748, 2.51859955470659], [0.0, 4.71184516853881, -0.25096993541555], [2.46987200724832, -1.4259812682487& &6, 2.51859955470659], [4.08057761465357, -2.35592258426938, -0.25096993541555], [4.08057761465357, 2.35592258426938, 0.2& &5096993541555], [2.46987200724832, 1.42598126824876, -2.51859955470659] /), shape(axyz_cyclohexane_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(18) :: aelement_cyclohexane_xtb = (/ 'c', 'c', 'c', 'c', 'c', 'c', 'h', 'h', 'h',& -& 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(18) :: aelement_cyclohexane_xtb = (/ 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', 'h ', 'h& +& ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(816) :: sid_cyclohexane_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & &1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, & &2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & diff --git a/DB/xtb/cyclohexanone.fh b/DB/xtb/cyclohexanone.fh index 011e108..5e15aeb 100644 --- a/DB/xtb/cyclohexanone.fh +++ b/DB/xtb/cyclohexanone.fh @@ -11,8 +11,8 @@ real(wp), parameter, dimension(17,3) :: axyz_cyclohexanone_xtb = reshape(btoa*(/ &908, -0.07305591130807, 4.08297857744674], [1.29485999457881, 2.59716998257769, -2.58339419556332], [2.60807790171463, -& &0.13440556692209, -4.02118481269712], [2.60807790171463, -0.13440556692209, 4.02118481269712], [1.29485999457881, 2.5971& &6998257769, 2.58339419556332] /), shape(axyz_cyclohexanone_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(17) :: aelement_cyclohexanone_xtb = (/ 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'h', 'h& -&', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(17) :: aelement_cyclohexanone_xtb = (/ 'o ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', & +&'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(784) :: sid_cyclohexanone_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& &, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& &, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& diff --git a/DB/xtb/decalin.fh b/DB/xtb/decalin.fh index 8fdd71a..9f53939 100644 --- a/DB/xtb/decalin.fh +++ b/DB/xtb/decalin.fh @@ -16,8 +16,9 @@ real(wp), parameter, dimension(28,3) :: axyz_decalin_xtb = reshape(btoa*(/ [1.39 &-6.47949959483979], [1.50697521593851, 2.47028999776014, -4.88346738083083], [-1.50697521593851, -2.47028999776014, 4.88& &346738083083], [-2.3498418585956, 0.33472936218606, 6.47949959483979], [-2.3498418585956, 0.33472936218606, -6.479499594& &83979], [-1.50697521593851, -2.47028999776014, -4.88346738083083] /), shape(axyz_decalin_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(28) :: aelement_decalin_xtb = (/ 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c'& -&, 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(28) :: aelement_decalin_xtb = (/ 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', & +&'c ', 'c ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ' /& +&) integer, parameter, dimension(1178) :: sid_decalin_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & &1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, & &3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, & diff --git a/DB/xtb/decane.fh b/DB/xtb/decane.fh index 478d317..7e9de40 100644 --- a/DB/xtb/decane.fh +++ b/DB/xtb/decane.fh @@ -19,8 +19,9 @@ real(wp), parameter, dimension(32,3) :: axyz_decane_xtb = reshape(btoa*(/ [1.222 &9495960538501, 1.80296214838141, -1.67420725183224], [-12.53418161916561, 0.61545693556866, -0.01099207424473], [-10.946& &47650868576, -1.81622870118749, -1.67612508713649], [-10.94999780924269, -1.80835349952724, 1.66902374798795] /), shape(& &axyz_decane_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(32) :: aelement_decane_xtb = (/ 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c',& -& 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(32) :: aelement_decane_xtb = (/ 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', '& +&c ', 'c ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', '& +&h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(1433) :: sid_decane_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& &, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& &, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& diff --git a/DB/xtb/decanol.fh b/DB/xtb/decanol.fh index dbef9fb..d25e184 100644 --- a/DB/xtb/decanol.fh +++ b/DB/xtb/decanol.fh @@ -19,8 +19,9 @@ real(wp), parameter, dimension(33,3) :: axyz_decanol_xtb = reshape(btoa*(/ [-12. &-10.33055840710992, -2.06098114505006, -1.70337731080354], [11.39175684868123, 1.89371937492809, 1.69996387313654], [11.& &38014437133285, 2.0027185328914, -1.64355560160402], [12.97631974935188, -0.47505919692557, -0.0563517648089], [-14.0070& &0220056196, -0.37294260801202, 0.02614944308397] /), shape(axyz_decanol_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(33) :: aelement_decanol_xtb = (/ 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c'& -&, 'c', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(33) :: aelement_decanol_xtb = (/ 'o ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', & +&'c ', 'c ', 'c ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', & +&'h ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(1513) :: sid_decanol_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & &1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & &1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & diff --git a/DB/xtb/dibromoethane.fh b/DB/xtb/dibromoethane.fh index 0f39280..65bdf75 100644 --- a/DB/xtb/dibromoethane.fh +++ b/DB/xtb/dibromoethane.fh @@ -7,7 +7,7 @@ real(wp), parameter, dimension(8,3) :: axyz_dibromoethane_xtb = reshape(btoa*(/ & [1.53547805342454, -0.47199481457266, 0.0], [-1.11000840616804, 2.70984532628096, 0.0], [2.55241743619996, 0.1755807752& &5094, -1.68082737320241], [2.55241743619996, 0.17558077525094, 1.68082737320241], [1.46893414842492, -2.53492935349154, & &0.0] /), shape(axyz_dibromoethane_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(8) :: aelement_dibromoethane_xtb = (/ 'br', 'br', 'c', 'c', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(8) :: aelement_dibromoethane_xtb = (/ 'br', 'br', 'c ', 'c ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(454) :: sid_dibromoethane_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& &, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& &, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& diff --git a/DB/xtb/dibutylether.fh b/DB/xtb/dibutylether.fh index 238f22f..5c31baf 100644 --- a/DB/xtb/dibutylether.fh +++ b/DB/xtb/dibutylether.fh @@ -17,8 +17,8 @@ real(wp), parameter, dimension(27,3) :: axyz_dibutylether_xtb = reshape(btoa*(/ &29809559142149, 1.65741680528858, -2.24787274827621], [11.07698827113382, -0.01282102604068, 0.04442751565696], [-9.2925& &1693103163, 1.68835623697622, -2.23956690995307], [-9.29809559142149, -1.65741680528857, -2.24787274827621], [-11.076988& &27113382, 0.01282102604068, 0.04442751565696] /), shape(axyz_dibutylether_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(27) :: aelement_dibutylether_xtb = (/ 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c'& -&, 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(27) :: aelement_dibutylether_xtb = (/ 'o ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', '& +&c ', 'c ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(1253) :: sid_dibutylether_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& &, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& &, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3& diff --git a/DB/xtb/dichloroethane.fh b/DB/xtb/dichloroethane.fh index 21cc465..976458a 100644 --- a/DB/xtb/dichloroethane.fh +++ b/DB/xtb/dichloroethane.fh @@ -7,7 +7,7 @@ real(wp), parameter, dimension(8,3) :: axyz_dichloroethane_xtb = reshape(btoa*(/ &80624684], [-1.26294322366977, -0.64499844164648, 0.26787180624684], [1.10206888273697, 2.69788957436528, 0.164632617468& &84], [2.29245101119828, 0.1026955673189, 1.97543306075804], [-2.29245101119828, -0.1026955673189, 1.97543306075804], [-1& &.10206888273697, -2.69788957436528, 0.16463261746884] /), shape(axyz_dichloroethane_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(8) :: aelement_dichloroethane_xtb = (/ 'cl', 'cl', 'c', 'c', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(8) :: aelement_dichloroethane_xtb = (/ 'cl', 'cl', 'c ', 'c ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(424) :: sid_dichloroethane_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & &1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & &1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & diff --git a/DB/xtb/diethylether.fh b/DB/xtb/diethylether.fh index 5940c15..5add5f1 100644 --- a/DB/xtb/diethylether.fh +++ b/DB/xtb/diethylether.fh @@ -10,8 +10,8 @@ real(wp), parameter, dimension(15,3) :: axyz_diethylether_xtb = reshape(btoa*(/ &094174424022], [-1.68019112292824, 4.49849880545587, -2.08094174424022], [0.0, -6.25723944147723, 0.22949408240081], [-1& &.68019112292824, -4.49849880545587, -2.08094174424022], [1.68019112292824, -4.49849880545587, -2.08094174424022] /), sha& &pe(axyz_diethylether_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(15) :: aelement_diethylether_xtb = (/ 'o', 'c', 'c', 'c', 'c', 'h', 'h', 'h', 'h'& -&, 'h', 'h', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(15) :: aelement_diethylether_xtb = (/ 'o ', 'c ', 'c ', 'c ', 'c ', 'h ', 'h ', '& +&h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(737) :: sid_diethylether_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& & 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,& & 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,& diff --git a/DB/xtb/diisopropylether.fh b/DB/xtb/diisopropylether.fh index 86fc711..65e253f 100644 --- a/DB/xtb/diisopropylether.fh +++ b/DB/xtb/diisopropylether.fh @@ -14,8 +14,8 @@ real(wp), parameter, dimension(21,3) :: axyz_diisopropylether_xtb = reshape(btoa &9920647826099], [3.44881311392912, 3.55831915655815, 1.75165210617286], [4.51699356656695, 0.65673366333633, 3.070514559& &03451], [4.95383819445015, -2.21648745903872, -2.22255731408904], [1.84277151998525, -3.44814357197097, -2.1082251619298& &1], [3.74797352240053, -3.45874735701161, 0.65871845022934] /), shape(axyz_diisopropylether_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(21) :: aelement_diisopropylether_xtb = (/ 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'h',& -& 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(21) :: aelement_diisopropylether_xtb = (/ 'o ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c & +&', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(971) :: sid_diisopropylether_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& &, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& &, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3& diff --git a/DB/xtb/dimethylacetamide.fh b/DB/xtb/dimethylacetamide.fh index 67cbd99..8256d3c 100644 --- a/DB/xtb/dimethylacetamide.fh +++ b/DB/xtb/dimethylacetamide.fh @@ -10,8 +10,8 @@ real(wp), parameter, dimension(15,3) :: axyz_dimethylacetamide_xtb = reshape(bto &538, 0.0], [-3.61122789286297, 2.62012776364681, 1.68108129565341], [5.51609691184409, -0.74385585359536, 0.0], [3.24853& &746125105, -2.57263354402191, 1.67301144849703], [3.24853746125105, -2.57263354402191, -1.67301144849703] /), shape(axyz& &_dimethylacetamide_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(15) :: aelement_dimethylacetamide_xtb = (/ 'o', 'n', 'c', 'c', 'c', 'c', 'h', 'h'& -&, 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(15) :: aelement_dimethylacetamide_xtb = (/ 'o ', 'n ', 'c ', 'c ', 'c ', 'c ', 'h& +& ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(716) :: sid_dimethylacetamide_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & &1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & &1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & diff --git a/DB/xtb/dimethylformamide.fh b/DB/xtb/dimethylformamide.fh index e524aaf..bcdf385 100644 --- a/DB/xtb/dimethylformamide.fh +++ b/DB/xtb/dimethylformamide.fh @@ -8,8 +8,8 @@ real(wp), parameter, dimension(12,3) :: axyz_dimethylformamide_xtb = reshape(bto &[-1.09484717917879, 3.18776726903355, -1.682179149158], [1.81288996667485, 3.51841094817582, 0.0], [-3.11761452257945, -& &1.26479719287947, 1.68325162310815], [-1.4710158709596, -3.67000596404566, 0.0], [-3.11761452257945, -1.26479719287947, & &-1.68325162310815], [2.53610482295555, -3.27685802935039, 0.0] /), shape(axyz_dimethylformamide_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(12) :: aelement_dimethylformamide_xtb = (/ 'o', 'n', 'c', 'c', 'c', 'h', 'h', 'h'& -&, 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(12) :: aelement_dimethylformamide_xtb = (/ 'o ', 'n ', 'c ', 'c ', 'c ', 'h ', 'h& +& ', 'h ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(604) :: sid_dimethylformamide_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & &1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & &1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & diff --git a/DB/xtb/dimethylpyridine.fh b/DB/xtb/dimethylpyridine.fh index be91ed4..680040d 100644 --- a/DB/xtb/dimethylpyridine.fh +++ b/DB/xtb/dimethylpyridine.fh @@ -10,8 +10,8 @@ real(wp), parameter, dimension(17,3) :: axyz_dimethylpyridine_xtb = reshape(btoa &7659044890438, -1.66332364242911], [3.77476884200714, -2.66347604109693, 1.66223825526376], [2.16863791227543, -5.107132& &23218521, 0.0], [3.77476884200714, -2.66347604109693, -1.66223825526376], [-6.02690364833543, 2.07409555719907, 0.0], [-& &5.87035397288608, -2.63475757486379, 0.0] /), shape(axyz_dimethylpyridine_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(17) :: aelement_dimethylpyridine_xtb = (/ 'n', 'c', 'c', 'c', 'c', 'c', 'c', 'c',& -& 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(17) :: aelement_dimethylpyridine_xtb = (/ 'n ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c & +&', 'c ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(807) :: sid_dimethylpyridine_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& &, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2& &, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3& diff --git a/DB/xtb/dimethylsulfoxide.fh b/DB/xtb/dimethylsulfoxide.fh index 434e236..dc864f6 100644 --- a/DB/xtb/dimethylsulfoxide.fh +++ b/DB/xtb/dimethylsulfoxide.fh @@ -8,8 +8,8 @@ real(wp), parameter, dimension(10,3) :: axyz_dimethylsulfoxide_xtb = reshape(bto &, -2.02838469892206, 2.38070522548148], [-2.30834800336327, 0.86505545391354, 2.51369655543175], [-2.30834800336327, 0.8& &6505545391354, -2.51369655543175], [-0.51118343667275, -2.02838469892206, -2.38070522548148], [0.52088842166096, 0.54574& &335117596, -4.3476869950057] /), shape(axyz_dimethylsulfoxide_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(10) :: aelement_dimethylsulfoxide_xtb = (/ 's', 'o', 'c', 'c', 'h', 'h', 'h', 'h'& -&, 'h', 'h' /) +character(len=2), parameter, dimension(10) :: aelement_dimethylsulfoxide_xtb = (/ 's ', 'o ', 'c ', 'c ', 'h ', 'h ', 'h& +& ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(527) :: sid_dimethylsulfoxide_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & &1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & &1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & diff --git a/DB/xtb/dodecane.fh b/DB/xtb/dodecane.fh index d781c7e..f257e1f 100644 --- a/DB/xtb/dodecane.fh +++ b/DB/xtb/dodecane.fh @@ -22,9 +22,9 @@ real(wp), parameter, dimension(38,3) :: axyz_dodecane_xtb = reshape(btoa*(/ [1.1 &62218, 0.57584003653126, 0.01177209918551], [-13.34787357998368, 1.84056022373167, -1.68568380196829], [-14.949129410357& &58, -0.57526518479141, -0.01025416560863], [-13.34959369875319, 1.84554235768024, 1.65952155282327] /), shape(axyz_dodec& &ane_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(38) :: aelement_dodecane_xtb = (/ 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c& -&', 'c', 'c', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h& -&', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(38) :: aelement_dodecane_xtb = (/ 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c ',& +& 'c ', 'c ', 'c ', 'c ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ',& +& 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(1686) :: sid_dodecane_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& & 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2,& & 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,& diff --git a/DB/xtb/ethanol.fh b/DB/xtb/ethanol.fh index 252a791..ca435d7 100644 --- a/DB/xtb/ethanol.fh +++ b/DB/xtb/ethanol.fh @@ -7,7 +7,7 @@ real(wp), parameter, dimension(9,3) :: axyz_ethanol_xtb = reshape(btoa*(/ [-2.99 &[3.29524941460944, -0.71602819194728, -0.19628586990995], [1.72682534174897, 1.75640914974811, -1.8429158070234], [1.779& &63202887109, 1.73019536131524, 1.51828874768283], [-2.96923676152989, 1.57507978448976, 1.35187645489409] /), shape(axyz& &_ethanol_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(9) :: aelement_ethanol_xtb = (/ 'o', 'c', 'c', 'h', 'h', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(9) :: aelement_ethanol_xtb = (/ 'o ', 'c ', 'c ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(480) :: sid_ethanol_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& &, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& &, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& diff --git a/DB/xtb/ethoxybenzene.fh b/DB/xtb/ethoxybenzene.fh index eaa15cc..3d1109c 100644 --- a/DB/xtb/ethoxybenzene.fh +++ b/DB/xtb/ethoxybenzene.fh @@ -14,8 +14,8 @@ real(wp), parameter, dimension(19,3) :: axyz_ethoxybenzene_xtb = reshape(btoa*(/ &50431636012, -1.92862622679282], [-4.80276434230891, 4.23707203999571, 0.21513302259841], [-6.17954921840536, -3.7616467& &4409676, 0.16830512263491], [-7.82857667432654, 0.64686261768795, 0.27580661523852] /), shape(axyz_ethoxybenzene_xtb),or& &der=(/2,1/)) -character(len=2), parameter, dimension(19) :: aelement_ethoxybenzene_xtb = (/ 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c& -&', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(19) :: aelement_ethoxybenzene_xtb = (/ 'o ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', & +&'c ', 'c ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(902) :: sid_ethoxybenzene_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& &, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& &, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3& diff --git a/DB/xtb/ethylacetate.fh b/DB/xtb/ethylacetate.fh index 88dae6f..563432a 100644 --- a/DB/xtb/ethylacetate.fh +++ b/DB/xtb/ethylacetate.fh @@ -9,8 +9,8 @@ real(wp), parameter, dimension(14,3) :: axyz_ethylacetate_xtb = reshape(btoa*(/ &7893190717626, 0.0], [-4.47551299327549, -1.3976976042985, -1.68231533906858], [-4.47551299327549, -1.3976976042985, 1.6& &8231533906858], [4.25306655740077, -2.66985818375891, -1.66746229683248], [4.25306655740077, -2.66985818375891, 1.667462& &29683248], [6.34612955058393, -0.60522675408176, 0.0] /), shape(axyz_ethylacetate_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(14) :: aelement_ethylacetate_xtb = (/ 'o', 'o', 'c', 'c', 'c', 'c', 'h', 'h', 'h'& -&, 'h', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(14) :: aelement_ethylacetate_xtb = (/ 'o ', 'o ', 'c ', 'c ', 'c ', 'c ', 'h ', '& +&h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(691) :: sid_ethylacetate_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& & 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,& & 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,& diff --git a/DB/xtb/ethylbenzene.fh b/DB/xtb/ethylbenzene.fh index 601fc91..e36a980 100644 --- a/DB/xtb/ethylbenzene.fh +++ b/DB/xtb/ethylbenzene.fh @@ -11,8 +11,8 @@ real(wp), parameter, dimension(18,3) :: axyz_ethylbenzene_xtb = reshape(btoa*(/ &14546699032543, 2.39748291682657, -1.67402862443576], [6.64334055527065, 0.91006428543048, 0.0], [4.14546699032543, 2.39& &748291682657, 1.67402862443576], [-4.58737763461977, 0.30269942002169, 4.05911355107136], [-4.58737763461977, 0.30269942& &002169, -4.05911355107136], [-6.89360399482416, 0.81534163693168, 0.0] /), shape(axyz_ethylbenzene_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(18) :: aelement_ethylbenzene_xtb = (/ 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'h'& -&, 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(18) :: aelement_ethylbenzene_xtb = (/ 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', '& +&c ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(848) :: sid_ethylbenzene_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& & 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2,& & 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3,& diff --git a/DB/xtb/fluorobenzene.fh b/DB/xtb/fluorobenzene.fh index 5986d00..381292f 100644 --- a/DB/xtb/fluorobenzene.fh +++ b/DB/xtb/fluorobenzene.fh @@ -7,8 +7,8 @@ real(wp), parameter, dimension(12,3) :: axyz_fluorobenzene_xtb = reshape(btoa*(/ &775357616, 0.0, 1.35563259079702], [-2.28085775357616, 0.0, 1.35563259079702], [0.0, 0.0, 2.6728387529073], [4.052387924& &0505, 0.0, -2.34656917352842], [-4.0523879240505, 0.0, -2.34656917352842], [4.06263970925637, 0.0, 2.37408258747102], [-& &4.06263970925637, 0.0, 2.37408258747102], [0.0, 0.0, 4.72422829401758] /), shape(axyz_fluorobenzene_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(12) :: aelement_fluorobenzene_xtb = (/ 'f', 'c', 'c', 'c', 'c', 'c', 'c', 'h', 'h& -&', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(12) :: aelement_fluorobenzene_xtb = (/ 'f ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', & +&'h ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(625) :: sid_fluorobenzene_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& &, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& &, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& diff --git a/DB/xtb/fluoroctane.fh b/DB/xtb/fluoroctane.fh index 3d2b1fd..4097b42 100644 --- a/DB/xtb/fluoroctane.fh +++ b/DB/xtb/fluoroctane.fh @@ -17,8 +17,8 @@ real(wp), parameter, dimension(26,3) :: axyz_fluoroctane_xtb = reshape(btoa*(/ [ &8710498753], [8.36122752143789, -0.06674237604844, -2.67666839683492], [-10.07409681719756, -1.10497582200689, -0.241370& &79705766], [-8.57555793098558, 1.81919172822851, -0.88126790925198], [-8.61397237629971, 0.60894256860572, 2.23653836479& &238] /), shape(axyz_fluoroctane_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(26) :: aelement_fluoroctane_xtb = (/ 'f', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c',& -& 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(26) :: aelement_fluoroctane_xtb = (/ 'f ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c& +& ', 'c ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(1212) :: sid_fluoroctane_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& & 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& & 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,& diff --git a/DB/xtb/heptane.fh b/DB/xtb/heptane.fh index c5d4439..c790345 100644 --- a/DB/xtb/heptane.fh +++ b/DB/xtb/heptane.fh @@ -14,8 +14,8 @@ real(wp), parameter, dimension(23,3) :: axyz_heptane_xtb = reshape(btoa*(/ [0.00 &63, 0.00457069218336], [-7.29444874086179, 1.86176231071246, -1.6540337584964], [-7.29005572567396, 1.83922619468303, 1.& &69106510317927], [7.28870143067556, 1.87522823284889, -1.66036337020558], [7.29121832827852, 1.8446459708189, 1.68465267& &125583], [8.9272563341361, -0.53344226786441, -0.01098689265413] /), shape(axyz_heptane_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(23) :: aelement_heptane_xtb = (/ 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'h', 'h', 'h'& -&, 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(23) :: aelement_heptane_xtb = (/ 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', 'h ', & +&'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(1048) :: sid_heptane_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & &1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, & &2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & diff --git a/DB/xtb/hexadecane.fh b/DB/xtb/hexadecane.fh index 0426954..8264a9c 100644 --- a/DB/xtb/hexadecane.fh +++ b/DB/xtb/hexadecane.fh @@ -29,9 +29,10 @@ real(wp), parameter, dimension(50,3) :: axyz_hexadecane_xtb = reshape(btoa*(/ [1 &7870991486, 0.04289384298627], [-18.16555623588917, 1.87370570568263, -1.65228841404169], [-18.15690321125547, 1.8893819& &5715534, 1.69281776965766], [-19.77564573747933, -0.52731108257816, 0.03579713967426] /), shape(axyz_hexadecane_xtb),ord& &er=(/2,1/)) -character(len=2), parameter, dimension(50) :: aelement_hexadecane_xtb = (/ 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', & -&'c', 'c', 'c', 'c', 'c', 'c', 'c', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', & -&'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(50) :: aelement_hexadecane_xtb = (/ 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c & +&', 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h & +&', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h & +&', 'h ', 'h ' /) integer, parameter, dimension(2182) :: sid_hexadecane_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & &1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, & &2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & diff --git a/DB/xtb/hexadecyliodide.fh b/DB/xtb/hexadecyliodide.fh index f0c79c3..ec7b5b0 100644 --- a/DB/xtb/hexadecyliodide.fh +++ b/DB/xtb/hexadecyliodide.fh @@ -30,9 +30,10 @@ real(wp), parameter, dimension(50,3) :: axyz_hexadecyliodide_xtb = reshape(btoa* &4432305396, -1.68224526670513], [18.1821933359382, 2.02298585900617, 1.66896457657177], [19.80491926571838, -0.366842011& &03191, -0.02236595656517], [18.17814426719717, 2.04659677397132, -1.67589854441661] /), shape(axyz_hexadecyliodide_xtb),& &order=(/2,1/)) -character(len=2), parameter, dimension(50) :: aelement_hexadecyliodide_xtb = (/ 'i', 'c', 'c', 'c', 'c', 'c', 'c', 'c', & -&'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', & -&'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(50) :: aelement_hexadecyliodide_xtb = (/ 'i ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c '& +&, 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h '& +&, 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h '& +&, 'h ', 'h ', 'h ' /) integer, parameter, dimension(2207) :: sid_hexadecyliodide_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& &, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& &, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2& diff --git a/DB/xtb/hexane.fh b/DB/xtb/hexane.fh index dd65041..0e5c4fb 100644 --- a/DB/xtb/hexane.fh +++ b/DB/xtb/hexane.fh @@ -12,8 +12,8 @@ real(wp), parameter, dimension(20,3) :: axyz_hexane_xtb = reshape(btoa*(/ [1.252 &425645731, 0.00629358226116], [6.19805722850154, 1.65888064335763, 1.67676938844779], [-6.19834011314556, -1.66582637398& &074, -1.66898953992721], [-6.20042474896365, -1.65063195570094, 1.67610190880343], [-7.68420522862381, 0.83262084593082,& & -0.00870332747164] /), shape(axyz_hexane_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(20) :: aelement_hexane_xtb = (/ 'c', 'c', 'c', 'c', 'c', 'c', 'h', 'h', 'h', 'h',& -& 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(20) :: aelement_hexane_xtb = (/ 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', 'h ', 'h ', '& +&h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(936) :: sid_hexane_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& & 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,& & 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,& diff --git a/DB/xtb/hexanol.fh b/DB/xtb/hexanol.fh index 7c1b7dc..19aa644 100644 --- a/DB/xtb/hexanol.fh +++ b/DB/xtb/hexanol.fh @@ -14,8 +14,8 @@ real(wp), parameter, dimension(21,3) :: axyz_hexanol_xtb = reshape(btoa*(/ [7.84 &0016244884, -0.05103372216278], [-6.50477818144339, 1.90614121179612, 1.58955196674336], [-6.5251182765844, 1.8755482529& &1722, -1.75565531266604], [7.86325301592135, 1.58229335047649, 1.51882252147679] /), shape(axyz_hexanol_xtb),order=(/2,1& &/)) -character(len=2), parameter, dimension(21) :: aelement_hexanol_xtb = (/ 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'h', 'h', 'h'& -&, 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(21) :: aelement_hexanol_xtb = (/ 'o ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', 'h ', & +&'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(991) :: sid_hexanol_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& &, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& &, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& diff --git a/DB/xtb/iodobenzene.fh b/DB/xtb/iodobenzene.fh index 72d90dd..ce7dfe5 100644 --- a/DB/xtb/iodobenzene.fh +++ b/DB/xtb/iodobenzene.fh @@ -7,8 +7,8 @@ real(wp), parameter, dimension(12,3) :: axyz_iodobenzene_xtb = reshape(btoa*(/ [ &034, 0.0, -1.47565540119383], [-2.27711618777034, 0.0, -1.47565540119383], [0.0, 0.0, -2.79455828641206], [4.07422561567& &603, 0.0, 2.18078083172411], [-4.07422561567603, 0.0, 2.18078083172411], [4.06232753660344, 0.0, -2.48915245702673], [-4& &.06232753660344, 0.0, -2.48915245702673], [0.0, 0.0, -4.84674723630148] /), shape(axyz_iodobenzene_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(12) :: aelement_iodobenzene_xtb = (/ 'i', 'c', 'c', 'c', 'c', 'c', 'c', 'h', 'h',& -& 'h', 'h', 'h' /) +character(len=2), parameter, dimension(12) :: aelement_iodobenzene_xtb = (/ 'i ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', 'h& +& ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(619) :: sid_iodobenzene_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & &1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & &1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & diff --git a/DB/xtb/isobutanol.fh b/DB/xtb/isobutanol.fh index c965ec2..cf35497 100644 --- a/DB/xtb/isobutanol.fh +++ b/DB/xtb/isobutanol.fh @@ -10,8 +10,8 @@ real(wp), parameter, dimension(15,3) :: axyz_isobutanol_xtb = reshape(btoa*(/ [4 &79209, -0.59921707948607, 0.96212116439926], [-2.58116302671195, -3.41320126307586, 0.79788729336511], [-2.9921215661650& &5, -1.5147553758703, -1.9359051135089], [5.63594666582965, -0.77934478697002, -0.31800837277792] /), shape(axyz_isobutan& &ol_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(15) :: aelement_isobutanol_xtb = (/ 'o', 'c', 'c', 'c', 'c', 'h', 'h', 'h', 'h', & -&'h', 'h', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(15) :: aelement_isobutanol_xtb = (/ 'o ', 'c ', 'c ', 'c ', 'c ', 'h ', 'h ', 'h & +&', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(722) :: sid_isobutanol_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& &, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& &, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& diff --git a/DB/xtb/isooctane.fh b/DB/xtb/isooctane.fh index c6742fe..d856b52 100644 --- a/DB/xtb/isooctane.fh +++ b/DB/xtb/isooctane.fh @@ -16,8 +16,8 @@ real(wp), parameter, dimension(26,3) :: axyz_isooctane_xtb = reshape(btoa*(/ [-2 &353477643], [1.95902664063003, 3.94003355615089, -0.18383307714406], [5.31566144005587, -2.00780453243917, 2.11264731736& &072], [6.8103049355407, -1.06099795558804, -0.73134177429105], [4.78058460935402, -3.73035880076489, -0.71116090725193] & &/), shape(axyz_isooctane_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(26) :: aelement_isooctane_xtb = (/ 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'h', '& -&h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(26) :: aelement_isooctane_xtb = (/ 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c '& +&, 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(1100) :: sid_isooctane_xtb = (/ 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& &, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3& &, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4& diff --git a/DB/xtb/isopropanol.fh b/DB/xtb/isopropanol.fh index 65ebc2f..06e990b 100644 --- a/DB/xtb/isopropanol.fh +++ b/DB/xtb/isopropanol.fh @@ -9,8 +9,8 @@ real(wp), parameter, dimension(12,3) :: axyz_isopropanol_xtb = reshape(btoa*(/ [ &44014744462149], [2.64941071592319, -0.68598281583829, 2.45775618334335], [-0.29240895841232, -0.58661324304412, 4.07467& &657092088], [0.82863735692868, 2.12969983757137, 2.44014744462149], [-3.2118373412918, 1.84513004054354, 0.0] /), shape(& &axyz_isopropanol_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(12) :: aelement_isopropanol_xtb = (/ 'o', 'c', 'c', 'c', 'h', 'h', 'h', 'h', 'h',& -& 'h', 'h', 'h' /) +character(len=2), parameter, dimension(12) :: aelement_isopropanol_xtb = (/ 'o ', 'c ', 'c ', 'c ', 'h ', 'h ', 'h ', 'h& +& ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(605) :: sid_isopropanol_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & &1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & &1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & diff --git a/DB/xtb/isopropylbenzene.fh b/DB/xtb/isopropylbenzene.fh index 7a1a55d..c7dd049 100644 --- a/DB/xtb/isopropylbenzene.fh +++ b/DB/xtb/isopropylbenzene.fh @@ -15,8 +15,8 @@ real(wp), parameter, dimension(21,3) :: axyz_isopropylbenzene_xtb = reshape(btoa &591098, -1.78891054830217], [-5.84058984661394, 3.26220982567497, 1.8564528666586], [-4.70722505941214, -3.7370579010551& &, -2.09445234593978], [-7.61625561592157, -0.52855997170181, -0.27584962673166] /), shape(axyz_isopropylbenzene_xtb),ord& &er=(/2,1/)) -character(len=2), parameter, dimension(21) :: aelement_isopropylbenzene_xtb = (/ 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c',& -& 'c', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(21) :: aelement_isopropylbenzene_xtb = (/ 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c & +&', 'c ', 'c ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(945) :: sid_isopropylbenzene_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& &, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3& &, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3& diff --git a/DB/xtb/isopropyltoluene.fh b/DB/xtb/isopropyltoluene.fh index e54666e..f9ef986 100644 --- a/DB/xtb/isopropyltoluene.fh +++ b/DB/xtb/isopropyltoluene.fh @@ -16,8 +16,8 @@ real(wp), parameter, dimension(24,3) :: axyz_isopropyltoluene_xtb = reshape(btoa &, 0.02199029347297], [-4.51006421389357, -4.0244273270995, 0.06130478892714], [-8.21168381026955, -1.26853602154982, 0.8& &8660059699489], [-7.86226990839652, 2.07076038726927, 0.94766744478464], [-7.97188237307826, 0.44799117377936, -1.965040& &6845688] /), shape(axyz_isopropyltoluene_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(24) :: aelement_isopropyltoluene_xtb = (/ 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c',& -& 'c', 'c', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(24) :: aelement_isopropyltoluene_xtb = (/ 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c & +&', 'c ', 'c ', 'c ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(1082) :: sid_isopropyltoluene_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & &1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, & &3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, & diff --git a/DB/xtb/mcresol.fh b/DB/xtb/mcresol.fh index 7eecac7..2ed4e23 100644 --- a/DB/xtb/mcresol.fh +++ b/DB/xtb/mcresol.fh @@ -10,8 +10,8 @@ real(wp), parameter, dimension(16,3) :: axyz_mcresol_xtb = reshape(btoa*(/ [5.05 &5808, -2.29731857541048, 1.95242478730165], [-5.63481486731877, -0.79136527156359, -0.88992839808668], [0.81214774364329& &, 5.39053097694551, 0.00231157694696], [4.82123492991865, 2.95949989941731, 0.03080459686467], [6.52783391458836, -1.020& &99131038053, 0.0213574228733] /), shape(axyz_mcresol_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(16) :: aelement_mcresol_xtb = (/ 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'h', 'h'& -&, 'h', 'h', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(16) :: aelement_mcresol_xtb = (/ 'o ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', & +&'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(780) :: sid_mcresol_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& &, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& &, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& diff --git a/DB/xtb/mesitylene.fh b/DB/xtb/mesitylene.fh index ac5b7dc..7a612cc 100644 --- a/DB/xtb/mesitylene.fh +++ b/DB/xtb/mesitylene.fh @@ -13,8 +13,8 @@ real(wp), parameter, dimension(21,3) :: axyz_mesitylene_xtb = reshape(btoa*(/ [1 &433, 4.5889755727099, -0.93180856723993], [1.67988747934086, 6.26830068020264, -0.93180856723993], [-6.26845136728519, -& &1.67932510749272, -0.93180856723993], [-6.2020177152364, 0.0, 1.95074168884159], [-6.26845136728519, 1.67932510749272, -& &0.93180856723993] /), shape(axyz_mesitylene_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(21) :: aelement_mesitylene_xtb = (/ 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', & -&'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(21) :: aelement_mesitylene_xtb = (/ 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c & +&', 'c ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(972) :: sid_mesitylene_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& &, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& &, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3& diff --git a/DB/xtb/methoxyethanol.fh b/DB/xtb/methoxyethanol.fh index 3a277c3..3baeccb 100644 --- a/DB/xtb/methoxyethanol.fh +++ b/DB/xtb/methoxyethanol.fh @@ -10,8 +10,8 @@ real(wp), parameter, dimension(13,3) :: axyz_methoxyethanol_xtb = reshape(btoa*( &4.1923980161248, -1.39719076251354, -1.83144259304669], [-5.57805071718874, 1.14279493588778, -0.08591622469798], [-4.18& &108735943562, -1.46313039201106, 1.54951742765163], [5.14133362769277, -1.14178679375172, 1.49069383564855] /), shape(ax& &yz_methoxyethanol_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(13) :: aelement_methoxyethanol_xtb = (/ 'o', 'o', 'c', 'c', 'c', 'h', 'h', 'h', '& -&h', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(13) :: aelement_methoxyethanol_xtb = (/ 'o ', 'o ', 'c ', 'c ', 'c ', 'h ', 'h ',& +& 'h ', 'h ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(665) :: sid_methoxyethanol_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & &1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & &2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & diff --git a/DB/xtb/methylenechloride.fh b/DB/xtb/methylenechloride.fh index 18a6f7d..614503f 100644 --- a/DB/xtb/methylenechloride.fh +++ b/DB/xtb/methylenechloride.fh @@ -5,7 +5,7 @@ integer, parameter, dimension(5) :: aid_methylenechloride_xtb = (/ 1, 2, 3, 4, 5 real(wp), parameter, dimension(5,3) :: axyz_methylenechloride_xtb = reshape(btoa*(/ [0.0, -2.81347629314172, -1.60380349& &772417], [0.0, 2.81347629314172, -1.60380349772417], [0.0, 0.0, 0.31181592831395], [1.71481427425979, 0.0, 1.44789553356& &72], [-1.71481427425979, 0.0, 1.4478955335672] /), shape(axyz_methylenechloride_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(5) :: aelement_methylenechloride_xtb = (/ 'cl', 'cl', 'c', 'h', 'h' /) +character(len=2), parameter, dimension(5) :: aelement_methylenechloride_xtb = (/ 'cl', 'cl', 'c ', 'h ', 'h ' /) integer, parameter, dimension(311) :: sid_methylenechloride_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & &1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & &1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & diff --git a/DB/xtb/methylformamide.fh b/DB/xtb/methylformamide.fh index 6e011ae..00d87be 100644 --- a/DB/xtb/methylformamide.fh +++ b/DB/xtb/methylformamide.fh @@ -7,7 +7,8 @@ real(wp), parameter, dimension(9,3) :: axyz_methylformamide_xtb = reshape(btoa*( &3538206428, 0.0], [-3.0268249248586, 1.0568510830806, 1.68286324923987], [-3.0268249248586, 1.0568510830806, -1.68286324& &923987], [-0.73184859381618, 2.85520283699921, 0.0], [-0.80256143535298, -2.79094566433175, 0.0], [3.41139371677913, -2.& &65681581225369, 0.0] /), shape(axyz_methylformamide_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(9) :: aelement_methylformamide_xtb = (/ 'o', 'n', 'c', 'c', 'h', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(9) :: aelement_methylformamide_xtb = (/ 'o ', 'n ', 'c ', 'c ', 'h ', 'h ', 'h ',& +& 'h ', 'h ' /) integer, parameter, dimension(483) :: sid_methylformamide_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& & 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& & 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,& diff --git a/DB/xtb/nitrobenzene.fh b/DB/xtb/nitrobenzene.fh index 428736c..ff556b4 100644 --- a/DB/xtb/nitrobenzene.fh +++ b/DB/xtb/nitrobenzene.fh @@ -8,8 +8,8 @@ real(wp), parameter, dimension(14,3) :: axyz_nitrobenzene_xtb = reshape(btoa*(/ &2.28688462746316, 0.0, -2.28117263081723], [0.0, 0.0, -3.59055965445815], [4.06412483359122, 0.0, 1.39186888151705], [-4& &.06412483359122, 0.0, 1.39186888151705], [4.06352106823758, 0.0, -3.30602115378696], [-4.06352106823758, 0.0, -3.3060211& &5378696], [0.0, 0.0, -5.64259378298861] /), shape(axyz_nitrobenzene_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(14) :: aelement_nitrobenzene_xtb = (/ 'o', 'o', 'n', 'c', 'c', 'c', 'c', 'c', 'c'& -&, 'h', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(14) :: aelement_nitrobenzene_xtb = (/ 'o ', 'o ', 'n ', 'c ', 'c ', 'c ', 'c ', '& +&c ', 'c ', 'h ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(695) :: sid_nitrobenzene_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& & 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& & 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,& diff --git a/DB/xtb/nitroethane.fh b/DB/xtb/nitroethane.fh index 54e9368..f5bfa87 100644 --- a/DB/xtb/nitroethane.fh +++ b/DB/xtb/nitroethane.fh @@ -8,7 +8,8 @@ real(wp), parameter, dimension(10,3) :: axyz_nitroethane_xtb = reshape(btoa*(/ [ &2], [-0.1831591755367, 1.77508544644715, -2.31176285964316], [-0.20850208449526, -1.62554830920121, -2.41602711148837], & &[-1.74383859842589, -1.74049690670934, 2.07580223279536], [-1.71898766853527, 1.6337217260635, 2.18146820368303], [-3.84& &648423290254, 0.02431321142366, 0.14901750442896] /), shape(axyz_nitroethane_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(10) :: aelement_nitroethane_xtb = (/ 'o', 'o', 'n', 'c', 'c', 'h', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(10) :: aelement_nitroethane_xtb = (/ 'o ', 'o ', 'n ', 'c ', 'c ', 'h ', 'h ', 'h& +& ', 'h ', 'h ' /) integer, parameter, dimension(527) :: sid_nitroethane_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & &1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & &1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & diff --git a/DB/xtb/nitromethane.fh b/DB/xtb/nitromethane.fh index 1b1744d..fc1242a 100644 --- a/DB/xtb/nitromethane.fh +++ b/DB/xtb/nitromethane.fh @@ -7,7 +7,7 @@ real(wp), parameter, dimension(7,3) :: axyz_nitromethane_xtb = reshape(btoa*(/ [ &722514646], [1.25393694803963, -0.01459992009877, -0.02598632122464], [1.90865421422038, 1.63924865737192, -1.0613604481& &21], [1.88426698768447, -1.78535829406932, -0.86204675669482], [1.83304734746399, 0.10222555828792, 1.95462235973611] /)& &, shape(axyz_nitromethane_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(7) :: aelement_nitromethane_xtb = (/ 'o', 'o', 'n', 'c', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(7) :: aelement_nitromethane_xtb = (/ 'o ', 'o ', 'n ', 'c ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(417) :: sid_nitromethane_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& & 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& & 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,& diff --git a/DB/xtb/nonane.fh b/DB/xtb/nonane.fh index 90c9842..2a6908b 100644 --- a/DB/xtb/nonane.fh +++ b/DB/xtb/nonane.fh @@ -17,8 +17,9 @@ real(wp), parameter, dimension(29,3) :: axyz_nonane_xtb = reshape(btoa*(/ [-5.29 &44812926], [-11.33852217539866, -0.50386280051335, 0.01712189815189], [-9.70115098389105, 1.90428096866186, 1.6684075804& &0705], [11.33863670462106, -0.50159997041413, -0.00460682022012], [9.70419734042888, 1.90755769104296, 1.64816752541146]& &, [9.70208771843993, 1.87852817984376, -1.69680328515075] /), shape(axyz_nonane_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(29) :: aelement_nonane_xtb = (/ 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'h',& -& 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(29) :: aelement_nonane_xtb = (/ 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', '& +&c ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', '& +&h ' /) integer, parameter, dimension(1295) :: sid_nonane_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& &, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& &, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& diff --git a/DB/xtb/nonanol.fh b/DB/xtb/nonanol.fh index 696db59..7b8c0de 100644 --- a/DB/xtb/nonanol.fh +++ b/DB/xtb/nonanol.fh @@ -18,8 +18,9 @@ real(wp), parameter, dimension(30,3) :: axyz_nonanol_xtb = reshape(btoa*(/ [11.4 &2484], [-11.73658771631073, 0.6164792420349, -0.00602381256304], [-10.15720825899341, -1.84419086283019, -1.636294962773& &12], [-10.10682332873088, -1.7531848830558, 1.70719132266667], [11.49638233197115, 1.46824258539087, 1.65662202562437] /& &), shape(axyz_nonanol_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(30) :: aelement_nonanol_xtb = (/ 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c'& -&, 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(30) :: aelement_nonanol_xtb = (/ 'o ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', & +&'c ', 'c ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', & +&'h ', 'h ' /) integer, parameter, dimension(1382) :: sid_nonanol_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & &1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & &1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & diff --git a/DB/xtb/octane.fh b/DB/xtb/octane.fh index 8f4fb1e..c81213f 100644 --- a/DB/xtb/octane.fh +++ b/DB/xtb/octane.fh @@ -16,8 +16,8 @@ real(wp), parameter, dimension(26,3) :: axyz_octane_xtb = reshape(btoa*(/ [-1.17 &06125800052], [-10.11517929438946, -0.69222011097917, -0.00297409644492], [10.11511354144271, 0.69257244844498, 0.006675& &18211351], [8.56067787733827, -1.75000667471153, -1.67392334233693], [8.55869766792422, -1.75968207440177, 1.67119590602& &882] /), shape(axyz_octane_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(26) :: aelement_octane_xtb = (/ 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'h', 'h',& -& 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(26) :: aelement_octane_xtb = (/ 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', '& +&h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(1178) :: sid_octane_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& &, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& &, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& diff --git a/DB/xtb/octanol.fh b/DB/xtb/octanol.fh index 254ca29..da24cb8 100644 --- a/DB/xtb/octanol.fh +++ b/DB/xtb/octanol.fh @@ -16,8 +16,8 @@ real(wp), parameter, dimension(27,3) :: axyz_octanol_xtb = reshape(btoa*(/ [10.2 &53059353], [8.09008098315069, 2.04371944759431, 1.71743760452824], [-8.95113729140523, -1.84533532604097, 1.719320652415& &2], [-8.89091692886294, -1.96714875606079, -1.62311410933371], [-10.53517630448176, 0.50002648972133, -0.06882494847631]& &, [10.27400220287328, -1.62423242425129, -1.49985171926399] /), shape(axyz_octanol_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(27) :: aelement_octanol_xtb = (/ 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'h'& -&, 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(27) :: aelement_octanol_xtb = (/ 'o ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', & +&'c ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(1251) :: sid_octanol_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & &1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & &1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & diff --git a/DB/xtb/odichlorobenzene.fh b/DB/xtb/odichlorobenzene.fh index 7d01af4..d59e816 100644 --- a/DB/xtb/odichlorobenzene.fh +++ b/DB/xtb/odichlorobenzene.fh @@ -8,8 +8,8 @@ real(wp), parameter, dimension(12,3) :: axyz_odichlorobenzene_xtb = reshape(btoa &, 0.0, -2.45392005825277], [-1.31535029698707, 0.0, -2.45392005825277], [4.68608783829225, 0.0, -0.16213589712564], [-4.& &68608783829225, 0.0, -0.16213589712564], [2.35501241066192, 0.0, -4.2219799235029], [-2.35501241066192, 0.0, -4.22197992& &35029] /), shape(axyz_odichlorobenzene_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(12) :: aelement_odichlorobenzene_xtb = (/ 'cl', 'cl', 'c', 'c', 'c', 'c', 'c', 'c& -&', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(12) :: aelement_odichlorobenzene_xtb = (/ 'cl', 'cl', 'c ', 'c ', 'c ', 'c ', 'c & +&', 'c ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(606) :: sid_odichlorobenzene_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& &, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& &, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& diff --git a/DB/xtb/onitrotoluene.fh b/DB/xtb/onitrotoluene.fh index 1477e23..4e6bfd3 100644 --- a/DB/xtb/onitrotoluene.fh +++ b/DB/xtb/onitrotoluene.fh @@ -10,8 +10,8 @@ real(wp), parameter, dimension(17,3) :: axyz_onitrotoluene_xtb = reshape(btoa*(/ &0.0], [2.65329690695212, -4.06344881320055, -1.65708380821735], [2.65329690695212, -4.06344881320055, 1.65708380821735],& & [0.04392439743251, -5.38304031635891, 0.0], [-6.03925246866439, 0.69981232914561, 0.0], [-3.8991796280753, 4.9013512730& &8838, 0.0] /), shape(axyz_onitrotoluene_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(17) :: aelement_onitrotoluene_xtb = (/ 'o', 'o', 'n', 'c', 'c', 'c', 'c', 'c', 'c& -&', 'c', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(17) :: aelement_onitrotoluene_xtb = (/ 'o ', 'o ', 'n ', 'c ', 'c ', 'c ', 'c ', & +&'c ', 'c ', 'c ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(791) :: sid_onitrotoluene_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& &, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& &, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& diff --git a/DB/xtb/pentadecane.fh b/DB/xtb/pentadecane.fh index 8aee792..962f814 100644 --- a/DB/xtb/pentadecane.fh +++ b/DB/xtb/pentadecane.fh @@ -28,9 +28,9 @@ real(wp), parameter, dimension(47,3) :: axyz_pentadecane_xtb = reshape(btoa*(/ [ &317986539, -0.0007799047535], [-16.94002400552304, -1.9142578444715, -1.70600574833453], [16.94282505282986, -1.93824077& &092775, 1.66517382284283], [16.9412562886051, -1.92955085760618, -1.68004466637547], [18.57270631332577, 0.4640913710996& &3, -0.0019421629414] /), shape(axyz_pentadecane_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(47) :: aelement_pentadecane_xtb = (/ 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c',& -& 'c', 'c', 'c', 'c', 'c', 'c', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h',& -& 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(47) :: aelement_pentadecane_xtb = (/ 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c& +& ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h& +& ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(2052) :: sid_pentadecane_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& & 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2,& & 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,& diff --git a/DB/xtb/pentane.fh b/DB/xtb/pentane.fh index dfbc80a..c6eba5f 100644 --- a/DB/xtb/pentane.fh +++ b/DB/xtb/pentane.fh @@ -10,8 +10,8 @@ real(wp), parameter, dimension(17,3) :: axyz_pentane_xtb = reshape(btoa*(/ [0.54 &], [1.77227488075287, -1.69475129929763, 4.87820117150565], [-0.60652464393336, -0.00050281718176, 6.51486309991717], [1& &.80650217909129, 1.65007315977833, -4.88403393369099], [-0.60652464393336, -0.00050281718176, -6.51486309991717], [1.772& &27488075287, -1.69475129929763, -4.87820117150565] /), shape(axyz_pentane_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(17) :: aelement_pentane_xtb = (/ 'c', 'c', 'c', 'c', 'c', 'h', 'h', 'h', 'h', 'h'& -&, 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(17) :: aelement_pentane_xtb = (/ 'c ', 'c ', 'c ', 'c ', 'c ', 'h ', 'h ', 'h ', & +&'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(795) :: sid_pentane_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& &, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& &, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& diff --git a/DB/xtb/pentanol.fh b/DB/xtb/pentanol.fh index 735c2b1..9af5506 100644 --- a/DB/xtb/pentanol.fh +++ b/DB/xtb/pentanol.fh @@ -11,8 +11,8 @@ real(wp), parameter, dimension(18,3) :: axyz_pentanol_xtb = reshape(btoa*(/ [6.6 &803623663823, 1.79757597867166], [-5.36984455847184, -1.61360482640291, -1.63090281216084], [-5.39103688564088, -1.66206& &752364571, 1.71431286077922], [-6.89451932377587, 0.83526045113582, 0.06779297267638], [6.75410042977818, 1.404562759551& &08, -1.46233260384266] /), shape(axyz_pentanol_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(18) :: aelement_pentanol_xtb = (/ 'o', 'c', 'c', 'c', 'c', 'c', 'h', 'h', 'h', 'h& -&', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(18) :: aelement_pentanol_xtb = (/ 'o ', 'c ', 'c ', 'c ', 'c ', 'c ', 'h ', 'h ',& +& 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(875) :: sid_pentanol_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & &1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & &1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & diff --git a/DB/xtb/perfluorobenzene.fh b/DB/xtb/perfluorobenzene.fh index 151d003..0f38b78 100644 --- a/DB/xtb/perfluorobenzene.fh +++ b/DB/xtb/perfluorobenzene.fh @@ -8,8 +8,8 @@ real(wp), parameter, dimension(12,3) :: axyz_perfluorobenzene_xtb = reshape(btoa &0.0], [-2.26926533736785, 1.31016095339202, 0.0], [0.0, -2.62032190678404, 0.0], [0.0, 2.62032190678404, 0.0], [2.269265& &33736785, -1.31016095339202, 0.0], [2.26926533736785, 1.31016095339202, 0.0] /), shape(axyz_perfluorobenzene_xtb),order=& &(/2,1/)) -character(len=2), parameter, dimension(12) :: aelement_perfluorobenzene_xtb = (/ 'f', 'f', 'f', 'f', 'f', 'f', 'c', 'c',& -& 'c', 'c', 'c', 'c' /) +character(len=2), parameter, dimension(12) :: aelement_perfluorobenzene_xtb = (/ 'f ', 'f ', 'f ', 'f ', 'f ', 'f ', 'c & +&', 'c ', 'c ', 'c ', 'c ', 'c ' /) integer, parameter, dimension(686) :: sid_perfluorobenzene_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& &, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& &, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& diff --git a/DB/xtb/phenylether.fh b/DB/xtb/phenylether.fh index f81f1b6..5edca01 100644 --- a/DB/xtb/phenylether.fh +++ b/DB/xtb/phenylether.fh @@ -15,8 +15,8 @@ real(wp), parameter, dimension(23,3) :: axyz_phenylether_xtb = reshape(btoa*(/ [ &.1962254498278, -2.75290897602992, -3.79810390889196], [-8.20291506297574, -2.19936136272061, 1.89187570815732], [8.2029& &1506297574, 2.19936136272061, 1.89187570815732], [-8.8165183328895, 0.36604760131135, -1.99562572574299], [8.81651833288& &95, -0.36604760131135, -1.99562572574299] /), shape(axyz_phenylether_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(23) :: aelement_phenylether_xtb = (/ 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c',& -& 'c', 'c', 'c', 'c', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(23) :: aelement_phenylether_xtb = (/ 'o ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c& +& ', 'c ', 'c ', 'c ', 'c ', 'c ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(1073) :: sid_phenylether_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& & 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,& & 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4,& diff --git a/DB/xtb/propanol.fh b/DB/xtb/propanol.fh index cd9abb6..aec36b4 100644 --- a/DB/xtb/propanol.fh +++ b/DB/xtb/propanol.fh @@ -8,8 +8,8 @@ real(wp), parameter, dimension(12,3) :: axyz_propanol_xtb = reshape(btoa*(/ [4.3 & [1.65585707526273, 2.1378446626939, 1.53646189624059], [-3.09958093881966, 1.47583643855595, -1.78920885918639], [-4.41& &15873219717, -1.12923899872968, -0.1501994878851], [-3.11476459113378, 1.43833984490542, 1.55803460653378], [4.455986637& &68996, -1.25998632897474, 1.41673134758027] /), shape(axyz_propanol_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(12) :: aelement_propanol_xtb = (/ 'o', 'c', 'c', 'c', 'h', 'h', 'h', 'h', 'h', 'h& -&', 'h', 'h' /) +character(len=2), parameter, dimension(12) :: aelement_propanol_xtb = (/ 'o ', 'c ', 'c ', 'c ', 'h ', 'h ', 'h ', 'h ',& +& 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(612) :: sid_propanol_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & &1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & &1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & diff --git a/DB/xtb/pyridine.fh b/DB/xtb/pyridine.fh index b7e80bd..1721ef4 100644 --- a/DB/xtb/pyridine.fh +++ b/DB/xtb/pyridine.fh @@ -6,7 +6,8 @@ real(wp), parameter, dimension(11,3) :: axyz_pyridine_xtb = reshape(btoa*(/ [0.0 &0.0, -1.71987642346809], [-2.1640398006139, 0.0, -1.71987642346809], [0.0, 0.0, 4.30327406369168], [4.07072613060942, 0.& &0, 1.87256914448873], [-4.07072613060942, 0.0, 1.87256914448873], [3.90572985477022, 0.0, -2.8177008310928], [-3.9057298& &5477022, 0.0, -2.8177008310928] /), shape(axyz_pyridine_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(11) :: aelement_pyridine_xtb = (/ 'n', 'c', 'c', 'c', 'c', 'c', 'h', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(11) :: aelement_pyridine_xtb = (/ 'n ', 'c ', 'c ', 'c ', 'c ', 'c ', 'h ', 'h ',& +& 'h ', 'h ', 'h ' /) integer, parameter, dimension(567) :: sid_pyridine_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & &1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & &1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & diff --git a/DB/xtb/rewrite_cosmo.py b/DB/xtb/rewrite_cosmo.py new file mode 100755 index 0000000..758ac92 --- /dev/null +++ b/DB/xtb/rewrite_cosmo.py @@ -0,0 +1,94 @@ +#!/bin/python3 + +# Read .cosmo file and write a fortran file with the same data + +import sys + +# Break each line after every 120 characters +def break_lines(string): + if (len(string) < 132): + return string + new_string = "" + for i in range(0, len(string), 120): + new_string += string[i:i+120] + "&\n&" + return new_string[:-3] +# Read the file +with open(sys.argv[1], 'r') as f: + lines = f.readlines() + +solvent = sys.argv[1].split('.')[0] + +# Read area +area=0 +for line in lines: + if "area" in line: + area = float(line.split('=')[1]) + break +# Read volume (if it exists) +volume=0 +for line in lines: + if "volume" in line: + volume = float(line.split('=')[1]) + break +# Read COSMO energy +energy=0 +for line in lines: + if "Total energy [a.u.]" in line: + energy = float(line.split('=')[1]) + break + +print(area, volume, energy) + +# Read atom information +aid = [] +axyz = [] +aelement = [] +i=0 +while True: + if "#atom" in lines[i]: + break + i+=1 +i+=1 +tmp_element="" +while 'coord_car' not in lines[i]: + aid.append(int(lines[i].split()[0])) + axyz.append([float(lines[i].split()[1]), float(lines[i].split()[2]), float(lines[i].split()[3])]) + tmp_element=lines[i].split()[4].lower() + if len(tmp_element) == 1: + tmp_element=tmp_element+" " + aelement.append(tmp_element) + i+=1 + +# Read segment information +su = [] +sid = [] +sarea = [] +sxyz = [] +spot = [] +while True: + if "segment_information" in lines[i]: + break + i+=1 +i+=11 +while i < len(lines): + sid.append(int(lines[i].split()[1])) + sxyz.append([float(lines[i].split()[2]), float(lines[i].split()[3]), float(lines[i].split()[4])]) + sarea.append(float(lines[i].split()[6])) + su.append(float(lines[i].split()[7])) + spot.append(float(lines[i].split()[8])) + i+=1 + +# Write the file +with open(solvent+".fh", 'w') as f: + f.write("!>COSMO file for "+solvent+" from xtb\n") + f.write(break_lines("real(wp), parameter :: area_"+solvent+"_xtb = "+str(area)+", volume_"+solvent+"_xtb = "+str(volume)+", energy_"+solvent+"_xtb = "+str(energy)+"\n")) + f.write(break_lines("integer, parameter, dimension("+str(len(aid))+") :: aid_"+solvent+"_xtb = (/ "+str(aid)[1:-1]+" /)\n")) + f.write(break_lines("real(wp), parameter, dimension("+str(len(aid))+",3) :: axyz_"+solvent+"_xtb = reshape(btoa*(/ "+str(axyz)[1:-1]+" /), shape(axyz_"+solvent+"_xtb),order=(/2,1/))\n")) + f.write(break_lines("character(len=2), parameter, dimension("+str(len(aid))+") :: aelement_"+solvent+"_xtb = (/ "+str(aelement)[1:-1]+" /)\n")) + f.write(break_lines("integer, parameter, dimension("+str(len(sid))+") :: sid_"+solvent+"_xtb = (/ "+str(sid)[1:-1]+" /)\n")) + f.write(break_lines("real(wp), parameter, dimension("+str(len(sid))+",3) :: sxyz_"+solvent+"_xtb = reshape(btoa*(/ "+str(sxyz)[1:-1]+" /), shape(sxyz_"+solvent+"_xtb),order=(/2,1/))\n")) + f.write(break_lines("real(wp), parameter, dimension("+str(len(sid))+") :: sarea_"+solvent+"_xtb = (/ "+str(sarea)[1:-1]+" /)\n")) + f.write(break_lines("real(wp), parameter, dimension("+str(len(sid))+") :: su_"+solvent+"_xtb = (/ "+str(su)[1:-1]+" /)\n")) + f.write(break_lines("real(wp), parameter, dimension("+str(len(sid))+") :: spot_"+solvent+"_xtb = (/ "+str(spot)[1:-1]+" /)\n")) + + diff --git a/DB/xtb/secbutanol.fh b/DB/xtb/secbutanol.fh index 8a69add..40e2f7e 100644 --- a/DB/xtb/secbutanol.fh +++ b/DB/xtb/secbutanol.fh @@ -10,8 +10,8 @@ real(wp), parameter, dimension(15,3) :: axyz_secbutanol_xtb = reshape(btoa*(/ [- &1049433, 0.41371528856647, 2.18939292581111], [3.91090236815842, 2.26399008341904, -0.59734665489441], [5.41598036548095& &, -0.7255391001097, -0.6375079670596], [-2.48044302795637, 3.76383241497958, 0.30609719522086] /), shape(axyz_secbutanol& &_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(15) :: aelement_secbutanol_xtb = (/ 'o', 'c', 'c', 'c', 'c', 'h', 'h', 'h', 'h', & -&'h', 'h', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(15) :: aelement_secbutanol_xtb = (/ 'o ', 'c ', 'c ', 'c ', 'c ', 'h ', 'h ', 'h & +&', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(728) :: sid_secbutanol_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& &, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& &, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& diff --git a/DB/xtb/secbutylbenzene.fh b/DB/xtb/secbutylbenzene.fh index 2cb3c6e..51e4fe2 100644 --- a/DB/xtb/secbutylbenzene.fh +++ b/DB/xtb/secbutylbenzene.fh @@ -16,8 +16,8 @@ real(wp), parameter, dimension(24,3) :: axyz_secbutylbenzene_xtb = reshape(btoa* & -3.66585124440254], [-1.61950856847389, -2.21073641239653, 3.63552985877811], [-5.05687062301935, 2.35448075722272, -3.& &77273073479035], [-6.13641486124217, -1.01670565353203, 3.53143185771492], [-7.88213509980482, 1.27669142644776, -0.1780& &5313942981] /), shape(axyz_secbutylbenzene_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(24) :: aelement_secbutylbenzene_xtb = (/ 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', & -&'c', 'c', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(24) :: aelement_secbutylbenzene_xtb = (/ 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c '& +&, 'c ', 'c ', 'c ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(1068) :: sid_secbutylbenzene_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& &, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& &, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3& diff --git a/DB/xtb/tbutylbenzene.fh b/DB/xtb/tbutylbenzene.fh index dc7a3a9..980d5b2 100644 --- a/DB/xtb/tbutylbenzene.fh +++ b/DB/xtb/tbutylbenzene.fh @@ -14,8 +14,8 @@ real(wp), parameter, dimension(24,3) :: axyz_tbutylbenzene_xtb = reshape(btoa*(/ &4548789, 1.68038246981813], [2.74851860627187, -3.75472024548789, -1.68038246981813], [-1.08750726305413, 3.997992528900& &38, 0.0], [-1.17694192223653, -4.12955338756616, 0.0], [-5.71457951260782, 4.0430513820627, 0.0], [-5.80022938886293, -4& &.06984799449121, 0.0], [-8.13491205841744, 0.00859497059602, 0.0] /), shape(axyz_tbutylbenzene_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(24) :: aelement_tbutylbenzene_xtb = (/ 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c& -&', 'c', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(24) :: aelement_tbutylbenzene_xtb = (/ 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', & +&'c ', 'c ', 'c ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(1039) :: sid_tbutylbenzene_xtb = (/ 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & &2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, & &3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, & diff --git a/DB/xtb/tetrachloroethene.fh b/DB/xtb/tetrachloroethene.fh index 3277824..7d64d8a 100644 --- a/DB/xtb/tetrachloroethene.fh +++ b/DB/xtb/tetrachloroethene.fh @@ -6,7 +6,7 @@ real(wp), parameter, dimension(6,3) :: axyz_tetrachloroethene_xtb = reshape(btoa &7, 0.0], [-3.00955509417375, 2.75750195012087, 0.0], [3.00955509417375, 2.75750195012087, 0.0], [3.00955509417375, -2.75& &750195012087, 0.0], [-1.26912597265749, 0.0, 0.0], [1.26912597265749, 0.0, 0.0] /), shape(axyz_tetrachloroethene_xtb),or& &der=(/2,1/)) -character(len=2), parameter, dimension(6) :: aelement_tetrachloroethene_xtb = (/ 'cl', 'cl', 'cl', 'cl', 'c', 'c' /) +character(len=2), parameter, dimension(6) :: aelement_tetrachloroethene_xtb = (/ 'cl', 'cl', 'cl', 'cl', 'c ', 'c ' /) integer, parameter, dimension(372) :: sid_tetrachloroethene_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & &1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & &1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & diff --git a/DB/xtb/tetrahydrofuran.fh b/DB/xtb/tetrahydrofuran.fh index 1a8b862..4cf5a9b 100644 --- a/DB/xtb/tetrahydrofuran.fh +++ b/DB/xtb/tetrahydrofuran.fh @@ -10,8 +10,8 @@ real(wp), parameter, dimension(13,3) :: axyz_tetrahydrofuran_xtb = reshape(btoa* &833794643, 1.31735984832421], [-3.75759930822755, -0.74863007094421, 1.99462287858714], [2.73915129133781, -2.3951783379& &4643, 1.31735984832421], [3.75759930822755, 0.74863007094421, 1.99462287858714] /), shape(axyz_tetrahydrofuran_xtb),orde& &r=(/2,1/)) -character(len=2), parameter, dimension(13) :: aelement_tetrahydrofuran_xtb = (/ 'o', 'c', 'c', 'c', 'c', 'h', 'h', 'h', & -&'h', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(13) :: aelement_tetrahydrofuran_xtb = (/ 'o ', 'c ', 'c ', 'c ', 'c ', 'h ', 'h '& +&, 'h ', 'h ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(639) :: sid_tetrahydrofuran_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& & 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,& & 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,& diff --git a/DB/xtb/tetrahydrothiophenedioxide.fh b/DB/xtb/tetrahydrothiophenedioxide.fh index e200c43..9672116 100644 --- a/DB/xtb/tetrahydrothiophenedioxide.fh +++ b/DB/xtb/tetrahydrothiophenedioxide.fh @@ -11,8 +11,8 @@ real(wp), parameter, dimension(15,3) :: axyz_tetrahydrothiophenedioxide_xtb = re &44879244, -2.14375029032447], [0.9616599439842, 2.26376849674423, -3.60442481598], [-2.90594757411105, 0.03644044879244,& & -2.14375029032447], [-0.9616599439842, -2.26376849674423, -3.60442481598] /), shape(axyz_tetrahydrothiophenedioxide_xtb& &),order=(/2,1/)) -character(len=2), parameter, dimension(15) :: aelement_tetrahydrothiophenedioxide_xtb = (/ 's', 'o', 'o', 'c', 'c', 'c',& -& 'c', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(15) :: aelement_tetrahydrothiophenedioxide_xtb = (/ 's ', 'o ', 'o ', 'c ', 'c ',& +& 'c ', 'c ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(731) :: sid_tetrahydrothiophenedioxide_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & &1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & &1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & diff --git a/DB/xtb/tetralin.fh b/DB/xtb/tetralin.fh index e0865a3..238d9ea 100644 --- a/DB/xtb/tetralin.fh +++ b/DB/xtb/tetralin.fh @@ -14,8 +14,8 @@ real(wp), parameter, dimension(22,3) :: axyz_tetralin_xtb = reshape(btoa*(/ [0.8 &042824, -1.54186874208039], [0.37178715120973, 4.65301294489834, 3.00913636331103], [-0.37178715120973, -4.6530129448983& &4, 3.00913636331103], [0.18950091351543, 2.34951160401617, 7.07253427968707], [-0.18950091351543, -2.34951160401617, 7.0& &7253427968707] /), shape(axyz_tetralin_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(22) :: aelement_tetralin_xtb = (/ 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c& -&', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(22) :: aelement_tetralin_xtb = (/ 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c ',& +& 'c ', 'c ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(984) :: sid_tetralin_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & &1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, & &2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & diff --git a/DB/xtb/toluene.fh b/DB/xtb/toluene.fh index 51b3ed2..76f876f 100644 --- a/DB/xtb/toluene.fh +++ b/DB/xtb/toluene.fh @@ -9,8 +9,8 @@ real(wp), parameter, dimension(15,3) :: axyz_toluene_xtb = reshape(btoa*(/ [-1.3 &3857408577], [-4.9628459041156, -0.94184980102513, 1.67893857408577], [-4.92743257903799, 1.94222479564666, 0.0], [3.641& &06192611268, 0.00359598021756, 4.05884631240669], [3.64106192611268, 0.00359598021756, -4.05884631240669], [6.0068068012& &6494, 0.02485256598178, 0.0] /), shape(axyz_toluene_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(15) :: aelement_toluene_xtb = (/ 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'h', 'h', 'h'& -&, 'h', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(15) :: aelement_toluene_xtb = (/ 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', 'h ', & +&'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(728) :: sid_toluene_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& &, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& &, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3& diff --git a/DB/xtb/tributylphosphate.fh b/DB/xtb/tributylphosphate.fh index 965dc69..86b514c 100644 --- a/DB/xtb/tributylphosphate.fh +++ b/DB/xtb/tributylphosphate.fh @@ -26,9 +26,9 @@ real(wp), parameter, dimension(44,3) :: axyz_tributylphosphate_xtb = reshape(bto &7179632, -1.48131665221931], [1.77722729145571, -10.39367266967469, 1.52849260350543], [-1.56942989133538, -10.425755849& &97493, 1.52631830003722], [0.11554479886628, -11.43568614563527, -1.18492658131545] /), shape(axyz_tributylphosphate_xtb& &),order=(/2,1/)) -character(len=2), parameter, dimension(44) :: aelement_tributylphosphate_xtb = (/ 'p', 'o', 'o', 'o', 'o', 'c', 'c', 'c'& -&, 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h'& -&, 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(44) :: aelement_tributylphosphate_xtb = (/ 'p ', 'o ', 'o ', 'o ', 'o ', 'c ', 'c& +& ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h& +& ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(1997) :: sid_tributylphosphate_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& & 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,& & 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4,& diff --git a/DB/xtb/triethylamine.fh b/DB/xtb/triethylamine.fh index 1fcd540..5076776 100644 --- a/DB/xtb/triethylamine.fh +++ b/DB/xtb/triethylamine.fh @@ -15,8 +15,8 @@ real(wp), parameter, dimension(22,3) :: axyz_triethylamine_xtb = reshape(btoa*(/ &28917914, 0.7776026566557], [3.9010140930786, 5.18907094167239, 0.08750359763182], [1.85268307112529, -4.0789982586166, & &2.72667736474334], [-0.62171274203348, -5.18715686599058, 0.76107220561587], [2.54310133189658, -5.9734628818192, 0.0400& &2973800449] /), shape(axyz_triethylamine_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(22) :: aelement_triethylamine_xtb = (/ 'n', 'c', 'c', 'c', 'c', 'c', 'c', 'h', 'h& -&', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(22) :: aelement_triethylamine_xtb = (/ 'n ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', & +&'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(981) :: sid_triethylamine_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& &, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2& &, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3& diff --git a/DB/xtb/trimethylbenzene.fh b/DB/xtb/trimethylbenzene.fh index 873788f..9868bc4 100644 --- a/DB/xtb/trimethylbenzene.fh +++ b/DB/xtb/trimethylbenzene.fh @@ -14,8 +14,8 @@ real(wp), parameter, dimension(21,3) :: axyz_trimethylbenzene_xtb = reshape(btoa &596, -5.09539874775429], [2.67921802970918, 0.4255931381044, -4.90180370934288], [0.94802546235973, -2.41080881119596, 5& &.09539874775429], [2.67921802970918, 0.4255931381044, 4.90180370934288], [-0.33746821224558, 0.40608928190081, 6.3579169& &0730418] /), shape(axyz_trimethylbenzene_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(21) :: aelement_trimethylbenzene_xtb = (/ 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c',& -& 'c', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h' /) +character(len=2), parameter, dimension(21) :: aelement_trimethylbenzene_xtb = (/ 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c & +&', 'c ', 'c ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(935) :: sid_trimethylbenzene_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1& &, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3& &, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4& diff --git a/DB/xtb/undecane.fh b/DB/xtb/undecane.fh index a09b5cf..6790ac1 100644 --- a/DB/xtb/undecane.fh +++ b/DB/xtb/undecane.fh @@ -20,9 +20,9 @@ real(wp), parameter, dimension(35,3) :: axyz_undecane_xtb = reshape(btoa*(/ [0.0 &92655383709, 1.93760914598817, 1.63195831727903], [-12.11394963487358, 1.88853735888639, -1.712892611029], [12.115126052& &50491, 1.90565851933868, -1.6789135506114], [12.11541398820738, 1.92892388961787, 1.66616905229374], [13.74993215760042,& & -0.47796732322253, 0.0100995436862] /), shape(axyz_undecane_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(35) :: aelement_undecane_xtb = (/ 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c& -&', 'c', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h& -&', 'h' /) +character(len=2), parameter, dimension(35) :: aelement_undecane_xtb = (/ 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c ', 'c ',& +& 'c ', 'c ', 'c ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ',& +& 'h ', 'h ', 'h ', 'h ', 'h ', 'h ', 'h ' /) integer, parameter, dimension(1551) :: sid_undecane_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& & 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2,& & 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,& diff --git a/DB/xtb/water.fh b/DB/xtb/water.fh index 6a03bcc..8c72771 100644 --- a/DB/xtb/water.fh +++ b/DB/xtb/water.fh @@ -3,7 +3,7 @@ real(wp), parameter :: area_water_xtb = 60.22952478468087, volume_water_xtb = 0, integer, parameter, dimension(3) :: aid_water_xtb = (/ 1, 2, 3 /) real(wp), parameter, dimension(3,3) :: axyz_water_xtb = reshape(btoa*(/ [0.0, 0.0, -0.75257185889884], [-1.4475703104483& &8, 0.0, 0.37628592944942], [1.44757031044838, 0.0, 0.37628592944942] /), shape(axyz_water_xtb),order=(/2,1/)) -character(len=2), parameter, dimension(3) :: aelement_water_xtb = (/ 'o', 'h', 'h' /) +character(len=2), parameter, dimension(3) :: aelement_water_xtb = (/ 'o ', 'h ', 'h ' /) integer, parameter, dimension(228) :: sid_water_xtb = (/ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & &1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & &1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & diff --git a/app/main.f90 b/app/main.f90 index 1cbd41b..03fc5b3 100644 --- a/app/main.f90 +++ b/app/main.f90 @@ -15,25 +15,14 @@ ! along with CPCM-X. If not, see . program CPCMX - use element_dict + use cpx, only: calculation_type, parameter_type, initialize_param, load_solvent, read_cosmo, init_pr,& + &AtomicMass, Density use globals - use sort - use initialize_cosmo - use sigma_av - use sac_mod - use bonding - use profile - use pr - use crs use isodens, only: get_isodens_radii - use data, only: AtomicMass, density use qc_calc, only: qc_cal, orcatocosmo use mctc_env, only : wp, get_argument, fatal_error, error_type use crs_timer, only: timer_type, format_time - use type, only: parameter_type - use cpxcalc, only: calculation_type use, intrinsic :: iso_fortran_env, only : output_unit, error_unit, input_unit - use sdm implicit none character(len=*), parameter :: prog_name = "cpx" logical :: ex diff --git a/src/ElementParameters.f90 b/src/cpcmx/ElementParameters.f90 similarity index 100% rename from src/ElementParameters.f90 rename to src/cpcmx/ElementParameters.f90 diff --git a/src/bonding.f90 b/src/cpcmx/bonding.f90 similarity index 100% rename from src/bonding.f90 rename to src/cpcmx/bonding.f90 diff --git a/src/broyden.f90 b/src/cpcmx/broyden.f90 similarity index 100% rename from src/broyden.f90 rename to src/cpcmx/broyden.f90 diff --git a/src/cpxcalc.f90 b/src/cpcmx/cpxcalc.f90 similarity index 100% rename from src/cpxcalc.f90 rename to src/cpcmx/cpxcalc.f90 diff --git a/src/crs.f90 b/src/cpcmx/crs.f90 similarity index 100% rename from src/crs.f90 rename to src/cpcmx/crs.f90 diff --git a/src/data.f90 b/src/cpcmx/data.f90 similarity index 100% rename from src/data.f90 rename to src/cpcmx/data.f90 diff --git a/src/globals.f90 b/src/cpcmx/globals.f90 similarity index 100% rename from src/globals.f90 rename to src/cpcmx/globals.f90 diff --git a/src/initialize.f90 b/src/cpcmx/initialize.f90 similarity index 100% rename from src/initialize.f90 rename to src/cpcmx/initialize.f90 diff --git a/src/internaldb.f90 b/src/cpcmx/internaldb.f90 similarity index 100% rename from src/internaldb.f90 rename to src/cpcmx/internaldb.f90 diff --git a/src/isodens.f90 b/src/cpcmx/isodens.f90 similarity index 100% rename from src/isodens.f90 rename to src/cpcmx/isodens.f90 diff --git a/src/lapack.f90 b/src/cpcmx/lapack.f90 similarity index 100% rename from src/lapack.f90 rename to src/cpcmx/lapack.f90 diff --git a/src/cpcmx/meson.build b/src/cpcmx/meson.build new file mode 100644 index 0000000..de795db --- /dev/null +++ b/src/cpcmx/meson.build @@ -0,0 +1,38 @@ +# This file is part of CPCM-X. +# SPDX-Identifier: LGPL-3.0-or-later +# +# CPCM-X is free software: you can redistribute it and/or modify it under +# the terms of the GNU Lesser General Public License as published by +# the Free Software Foundation, either version 3 of the License, or +# (at your option) any later version. +# +# CPCM-X is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public License +# along with CPCM-X. If not, see . + +srcs += files( + 'ElementParameters.f90', + 'type.f90', + 'cpxcalc.f90', + 'internaldb.f90', + 'bonding.f90', + 'broyden.f90', + 'crs.f90', + 'globals.f90', + 'initialize.f90', + 'lapack.f90', + 'pr.f90', + 'profile.f90', + 'qc_calc.f90', + 'sac.f90', + 'sigma_av.f90', + 'smd.f90', + 'sort.f90', + 'timer.f90', + 'data.f90', + 'isodens.f90', +) diff --git a/src/pr.f90 b/src/cpcmx/pr.f90 similarity index 100% rename from src/pr.f90 rename to src/cpcmx/pr.f90 diff --git a/src/profile.f90 b/src/cpcmx/profile.f90 similarity index 100% rename from src/profile.f90 rename to src/cpcmx/profile.f90 diff --git a/src/qc_calc.f90 b/src/cpcmx/qc_calc.f90 similarity index 100% rename from src/qc_calc.f90 rename to src/cpcmx/qc_calc.f90 diff --git a/src/sac.f90 b/src/cpcmx/sac.f90 similarity index 100% rename from src/sac.f90 rename to src/cpcmx/sac.f90 diff --git a/src/sigma_av.f90 b/src/cpcmx/sigma_av.f90 similarity index 100% rename from src/sigma_av.f90 rename to src/cpcmx/sigma_av.f90 diff --git a/src/smd.f90 b/src/cpcmx/smd.f90 similarity index 100% rename from src/smd.f90 rename to src/cpcmx/smd.f90 diff --git a/src/sort.f90 b/src/cpcmx/sort.f90 similarity index 100% rename from src/sort.f90 rename to src/cpcmx/sort.f90 diff --git a/src/timer.f90 b/src/cpcmx/timer.f90 similarity index 100% rename from src/timer.f90 rename to src/cpcmx/timer.f90 diff --git a/src/type.f90 b/src/cpcmx/type.f90 similarity index 100% rename from src/type.f90 rename to src/cpcmx/type.f90 diff --git a/src/cpx.f90 b/src/cpx.f90 new file mode 100644 index 0000000..46e3a70 --- /dev/null +++ b/src/cpx.f90 @@ -0,0 +1,26 @@ +! This file is part of CPCM-X. +! SPDX-Identifier: LGPL-3.0-or-later +! +! CPCM-X is free software: you can redistribute it and/or modify it under +! the terms of the GNU Lesser General Public License as published by +! the Free Software Foundation, either version 3 of the License, or +! (at your option) any later version. +! +! CPCM-X is distributed in the hope that it will be useful, +! but WITHOUT ANY WARRANTY; without even the implied warranty of +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +! GNU Lesser General Public License for more details. +! +! You should have received a copy of the GNU Lesser General Public License +! along with CPCM-X. If not, see . + +module cpx + use cpxcalc, only: calculation_type + use type, only: parameter_type + use data, only: AtomicMass, Density + use initialize_cosmo, only: initialize_param, load_solvent, read_cosmo, init_pr + implicit none + PUBLIC + + +end module cpx diff --git a/src/meson.build b/src/meson.build index de795db..33b291f 100644 --- a/src/meson.build +++ b/src/meson.build @@ -15,24 +15,7 @@ # along with CPCM-X. If not, see . srcs += files( - 'ElementParameters.f90', - 'type.f90', - 'cpxcalc.f90', - 'internaldb.f90', - 'bonding.f90', - 'broyden.f90', - 'crs.f90', - 'globals.f90', - 'initialize.f90', - 'lapack.f90', - 'pr.f90', - 'profile.f90', - 'qc_calc.f90', - 'sac.f90', - 'sigma_av.f90', - 'smd.f90', - 'sort.f90', - 'timer.f90', - 'data.f90', - 'isodens.f90', + 'cpx.f90', ) + +subdir('cpcmx') From a3c1656332e0fa1caa98503993a01d319688a17e Mon Sep 17 00:00:00 2001 From: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com> Date: Fri, 27 Jan 2023 14:43:26 +0100 Subject: [PATCH 07/15] Clean up old parameters. Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com> --- crs.param_h2o | 10 --------- crs.param_ot | 10 --------- smd_h2o | 41 ------------------------------------ smd_ot | 57 --------------------------------------------------- 4 files changed, 118 deletions(-) delete mode 100644 crs.param_h2o delete mode 100644 crs.param_ot delete mode 100644 smd_h2o delete mode 100644 smd_ot diff --git a/crs.param_h2o b/crs.param_h2o deleted file mode 100644 index 9a4f31f..0000000 --- a/crs.param_h2o +++ /dev/null @@ -1,10 +0,0 @@ - 0.26122503 - 353.94214035 - 2.40000000 - 6579.86350599 - 0.00998425 - 8.37240119 - 0.14000000 - -0.02578803 - -9.15000000 - 1.35377870 diff --git a/crs.param_ot b/crs.param_ot deleted file mode 100644 index 709f001..0000000 --- a/crs.param_ot +++ /dev/null @@ -1,10 +0,0 @@ -0.64925754 -1717.75633659 -2.40000000 -19605.53779350 -0.01234722 -7.70855882 -0.14000000 --0.04226365 --9.15000000 -1.37894325 diff --git a/smd_h2o b/smd_h2o deleted file mode 100644 index 3c89618..0000000 --- a/smd_h2o +++ /dev/null @@ -1,41 +0,0 @@ -#Zk - This are the default Parmeters for SMD/H2O -H 0.25923469 -C -22.36099579 -N -0.10108031 -P 2.36602589 -F 0.69230876 -Cl -20.97351011 -Br -12.80592649 -S -10.39315394 -#Zkk Matrix -H 00.00 -23.94765742 00.00 00.00 00.00 -C 00.00 3.72006702 00.00 00.00 00.00 -O 00.00 4.02761775 00.00 88.69435205 152.27286379 -N 00.00 -63.98297617 00.00 00.00 00.00 -P 00.00 00.00 00.00 00.00 00.00 -#rzkk Matrix -H 00.00 1.83977763 00.00 0.94190966 00.00 00.00 00.00 00.00 00.00 00.00 -C 1.20869744 1.46786612 -0.19287417 1.10233658 0.61863310 2.93899639 2.54429395 2.48906614 2.98014102 6.99194858 -N 00.00 2.86919869 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 -O 00.00 0.45287332 -1.47087529 2.14675215 00.00 -0.48400013 00.00 00.00 00.00 00.00 -F 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 -P 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 -S 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 -Cl 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 -Br 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 -I 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 -#drzkk Matrix -H 00.00 0.31873600 00.00 0.31873600 00.00 00.00 00.00 00.00 00.00 00.00 -C 0.31873600 0.31873600 0.31873600 0.31873600 0.31873600 0.31873600 0.31873600 0.31873600 0.31873600 0.31873600 -N 00.00 0.31873600 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 -O 00.00 0.22288941 0.31873600 0.31873600 0.31873600 00.00 00.00 00.00 00.00 00.00 -F 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 -P 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 -S 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 -Cl 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 -Br 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 -I 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 -#NC3 -26.43661431 -1.13427497 -0.08099625 diff --git a/smd_ot b/smd_ot deleted file mode 100644 index f5cf53f..0000000 --- a/smd_ot +++ /dev/null @@ -1,57 +0,0 @@ -#Zk -C -2.08579041 -O -1.15798834 -N 4.04490392 -Cl -15.04770930 -Br -12.78362863 -S -11.99079671 -Si -12.46210856 -#Zk2 -C 19.78348175 -O -47.24296811 -#Zk3 -C -7.43137022 -O -33.16393402 -#Zkk Matrix -H 00.00 -11.80721988 -5.10820834 00.00 -C 00.00 -11.01250880 00.00 -161.55289222 -O 00.00 -29.10445408 00.00 00.00 -N 00.00 00.00 00.00 00.00 -#Zkk2 Matrix -O 00.00 195.55397297 00.00 -C 00.00 00.00 32.99897758 -N 00.00 -0.75613561 00.00 -#Zkk3 Matrix -O -222.51146356 68.43371917 -N 00.00 00.00 -#rzkk Matrix -H 00.00 2.11784392 00.00 0.24705498 00.00 00.00 00.00 00.00 00.00 00.00 -C 2.60807568 2.26676791 1.37510133 1.48769019 2.15706143 2.06247718 2.10802732 1.07900864 1.03067969 1.48451175 -N 00.00 3.02905147 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 -O 00.00 0.63669338 0.08964509 1.03450564 00.00 1.66804981 00.00 00.00 00.00 00.00 -F 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 -P 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 -S 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 -Cl 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 -Br 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 -I 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 -#drzkk Matrix -H 00.00 1.24647624 00.00 1.24647624 00.00 00.00 00.00 00.00 00.00 00.00 -C 1.24647624 1.24647624 1.24647624 1.24647624 1.24647624 1.24647624 1.24647624 1.24647624 1.24647624 1.24647624 -N 00.00 1.24647624 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 -O 00.00 0.21091030 1.24647624 1.24647624 1.24647624 00.00 00.00 00.00 00.00 00.00 -F 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 -P 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 -S 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 -Cl 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 -Br 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 -I 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 00.00 -#NC3 -00.00 -2.82903627 -0.10546827 -#Solvent --0.01885261 -0.31405663 --3.54595342 -00.00 From bad080de7695df4603509fcddfb17507626c8bb2 Mon Sep 17 00:00:00 2001 From: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com> Date: Mon, 17 Jul 2023 13:19:00 +0200 Subject: [PATCH 08/15] Prepare Release Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com> --- README.md | 172 ++++++++++++++++++++++++++++++++------- src/cpcmx/initialize.f90 | 6 +- subprojects/numsa.wrap | 2 +- 3 files changed, 148 insertions(+), 32 deletions(-) diff --git a/README.md b/README.md index 080277c..01b5804 100644 --- a/README.md +++ b/README.md @@ -1,30 +1,147 @@ -# COSMO-X +# CPCM-X ## Introduction This is an fully open source solvation model, based on the original conductor like screening model for realistic solvation (COSMO-RS) model by Klamt et al. in combination with the universal solvation model based on solute electron density (SMD) by Marenich, Cramer and Truhlar. -While the parameters, that can be found in this repository are parametrized for r2scan-3c, the goal of this project is to allow reparametrization and -customization of this model for any functional or even semi-empirical methods. +While there are also parameters in this repository, that are optimized for running this library with ORCA and TURBOMOLE, the final version of this model was built to be run with the semi-empirical GFN2-xTB method. However, the final goal of this project is to deliver a robust open-source solvation framework, which can be reparametrized for the method of choice. -## Building -You can use a release binary, but for compatibility, it is recommended to build this project by yourself from source. -To do that, you need to clone the repository to your local environment. +## Using CPCM-X as a library + +CPCM-X is built to be used as a library in Fortran projects. To be able to use this project, as a library, a few steps have to be taken beforehand. In this section, you will find an example implementation of CPCM-X, based on our implementation into the xTB source code. + +First, we created a new module and load the necessary components from the CPCM-X source code. We also setup a new type (``Tcpcmx``) and extend the original calculation type provided by CPCM-X with a few additional procedures. + + +``` +module xtb_solv_cpx + use cpx, only: calculation_type, parameter_type, atomicmass, density,& + &initialize_param,load_solvent,read_cosmo + use xtb_solv_cosmo, only: TCosmo + use iso_fortran_env, only: input_unit, output_unit + use mctc_env, only: error_type, fatal_error, wp + implicit none + + type, extends(calculation_type) :: TCpcmx + contains + + procedure :: setup => setup_cpcmx + procedure :: calc_solv => calculate_cpcmx + procedure :: print => print + end type Tcpcmx + + contains ``` -git clone https://github.com/grimme-lab/COSMO-X.git -cd COSMO-X + +In the setup procedure, we setup the right parametrisation for our method (``xTB``), and load the specified solvent from an internal database. If you would use this with an unknown or new method, you would need to load the solvent using the ``read_cosmo`` routine (same as the solute). Next, the solute is loaded from the ``xtb.cosmo`` file created by xTB. + ``` -You then have two options to build the project. +subroutine setup_cpcmx(self, solvent) + implicit none + !> CPCM-X Calculation type + class(Tcpcmx), intent(inout) :: self + !> Solvent for internal parameter loading + character(len=*), intent(in) :: solvent + !> Error handling + type(error_type), allocatable :: error + + !> Initialize the CPCM-X parametrisation from the internal xtb database. + call initialize_param('xtb',solvent,self,error) + + !> Error handling + if (allocated(error)) Call raise('E',error%message) -### Building with Fortran package Manager -You can use the Fortran Package Manager (https://github.com/fortran-lang/fpm) to build the project. -To install the project in your prefered path, just use + !> Load a solvent from the internal xTB solvent database (you could also use read_cosmo for the solvent) + call load_solvent(solvent,self%solvent,error) + if (allocated(error)) Call raise('E',error%message) + + !> Load the solute from a .cosmo file + Call read_cosmo('xtb.cosmo',self%solute,'NONE',error) + + !> Error handling + if (allocated(error)) Call raise('E',error%message) +end subroutine setup_cpcmx ``` -fpm install -profile release -prefix [path] + +Now, we come to the interesting part. The calculation of the various parts of the solvation free energy. We setup the necessary prerequisites (like probe radius and temperature) and average the charges. Afterwards we determine the bonding situation (e.g. for the ring correction) and calculate the restoring free energy, the state correction and the ``CDS`` part of the solvation free energy. + ``` +subroutine calculate_cpcmx(self,solvent,probe,T,max_cycle,conv_crit) + implicit none + !> CPCM-X calculation type + class(Tcpcmx), intent(inout) :: self -More information about FPM can be found in the respective documentation. + !> Name of the solvent for property loading + character(len=*), intent(in) :: solvent + + !> Error handling + type(error_type), allocatable :: error + + !> Probe Radius for SASA Term, Temperature and convergence criteria for COSMO-RS part + real(wp), intent(in) :: probe + real(wp), intent(in) :: T + integer, intent(in) :: max_cycle + real(wp), intent(in) :: conv_crit + + !> Charge averaging + call self%average_charge(error) + !> Error handling + if (allocated(error)) call raise('E',error%message) + !> Bonding determination + call self%init_bonding() + !> restoring free energy + call self%solv('crs',error,T,max_cycle,conv_crit) + if (allocated(error)) Call raise('E',error%message) + !> State correction + call self%state_correction(density(solvent),atomicmass(self%solvent%element),T) + !> SMD-CDS part + call self%cds(probe,solvent) +end subroutine calculate_cpcmx +``` + +All necessary components of the solvation free energy, as well as the solvation free energy itself should then be saved in the calculation type. +You should be able to print it, for example like this: + +``` +subroutine print(self) + implicit none + class(Tcpcmx), intent(in) :: self + + real(wp), parameter :: autokcal=627.509_wp + + + write(output_unit,'(4x,a)') repeat('-',73) + write(output_unit,'(5x,a,t55,a,t66,a)') & + "Free Energy contributions:", "[Eh]", " [kcal/mol]" + write(output_unit,'(5x,a,t50,E13.5,t65,F10.5)') & + "Ideal State (dG_is):", self%dG_is, self%dG_is*autokcal, & + "Averaging correction (dG_cc):", self%dG_cc, self%dG_cc*autokcal, & + "restoring free energy (dG_res):", self%dG_res, self%dG_res*autokcal, & + "Resulting chemical potential in mixture:", & + &self%dG_is+self%dG_cc+self%dG_res, & + &(self%dG_is+self%dG_cc+self%dG_res)*autokcal, & + "SMD Contribution (dG_CDS):", self%dG_smd, self%dG_smd*autokcal, & + "Standard state correction:", self%dG_ss, self%dG_ss*autokcal, & + "Systematic empirical shift (dG_shift)", self%dG_shift, self%dG_shift*autokcal + write(output_unit,'(4x,a)') repeat('-',73) + write(output_unit,'(5x,a,t50,E13.5,t65,F10.5)') & + "solvation free energy: ", self%dG(), self%dG()*autokcal + write(output_unit,'(5x,a,t45,F18.8)') & + "TOTAL ENERGY (CPCM-X+gas):", self%dG()+self%solute%energy_gas + write(output_unit,*) "" +end subroutine print +end module xtb_solv_cpx +``` + +## Building +You can also use a release binary, but for compatibility, it is recommended to build this project by yourself from source. +To do that, you need to clone the repository to your local environment. +``` +git clone https://github.com/grimme-lab/CPCM-X.git +cd CPCM-X +``` +The recommended version for building this project is using Meson. ### Building with Meson You can also use Meson to build your project. To be able to do that, you need version 0.60 or newer. @@ -35,33 +152,32 @@ ninja -C build ``` You afterwards have to manually install the created binary in the path of your choice. -## Usage -You can either use a commandline version of COSMO-X or create a detailed input for your calculation. +## Usage of the standalone +You can either use a commandline version of ``CPCM-X`` or create a detailed input for your calculation. ### Using the commandline version (recommended) -To use the commandline version of COSMO-X, you have to set up an CSXHOME environment variable. +To use the commandline version of ``CPCM-X``, you have to set up an ``CPXHOME`` environment variable. ``` -export CSXHOME=[path] +export CPXHOME=[path] ``` -In the home directory, you need to place a configuration file, as well as the parameters and the COSMO database. -If you clone the repository, the commandline version should work out of the box, if you set the CSXHOME Variable to the cloned repository. +In the home directory, you need to place a configuration file, as well as the parameters and the ``COSMO`` file database. +If you clone the repository, the commandline version should work out of the box, if you set the ``CPXHOME`` Variable to the cloned repository. Otherwise, you can create a new sample configuration file and set up the home directory for yourself. ``` -csx --newconfig +cpx --newconfig ``` -The commandline version needs a coord file for your solute, a working version of Turbomole, as well as an control file for the gas phase calculation. +The commandline version needs a coord file for your solute and a working version of Turbomole. You can then start a calculation (starting from the coord file) for example by ``` -cefine -func r2scan-3c -csx --solvent water +cpx --solvent water ``` ### Using a detailed input -You can also set up an input file. COSMO-X needs cosmo files for the solute and the solvent. You can create a sample input by +You can also set up an input file. ``CPCM-X`` needs cosmo files for the solute and the solvent. You can create a sample input by ``` -csx --newinput +cpx --newinput ``` You then need to manually specify which parameters you want to use, as well as the respective cosmo files. You can start the calculation by ``` -csx csx.input -``` \ No newline at end of file +cpx cpx.input +``` diff --git a/src/cpcmx/initialize.f90 b/src/cpcmx/initialize.f90 index ad8839c..4b74e68 100644 --- a/src/cpcmx/initialize.f90 +++ b/src/cpcmx/initialize.f90 @@ -165,8 +165,8 @@ subroutine read_cosmo(compound,mol,database,error) read(input_unit,*,iostat=io_error) line, mol%volume if ((io_error .ne. 0) .and. (index(database,'xtb') .eq. 0)) then - write(output_unit,'(5x,a, t20, a)') & - "[WARNING]", "Could not read volume from "//compound//"." + ! write(output_unit,'(5x,a, t20, a)') & + ! "[WARNING]", "Could not read volume from "//compound//"." mol%volume=100.0_wp end if @@ -314,7 +314,7 @@ subroutine load_param(method,solvent,self,error) character(len=*), intent(in) :: method character(len=*), intent(in) :: solvent - type(calculation_type), intent(out) :: self + class(calculation_type), intent(out) :: self type(error_type), allocatable :: error select case (method) diff --git a/subprojects/numsa.wrap b/subprojects/numsa.wrap index 4de053f..4d8fca5 100644 --- a/subprojects/numsa.wrap +++ b/subprojects/numsa.wrap @@ -1,4 +1,4 @@ [wrap-git] directory = numsa -url = https://github.com/MtoLStoN/numsa +url = https://github.com/grimme-lab/numsa revision = head From b809be7d11b0a46d271d4c10405266919064b89d Mon Sep 17 00:00:00 2001 From: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com> Date: Tue, 25 Jul 2023 17:47:03 +0200 Subject: [PATCH 09/15] Adding Tests. Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com> --- README.md | 49 ++++----- fpm.toml | 5 +- meson.build | 5 + src/cpcmx/cpxcalc.f90 | 16 +++ src/cpcmx/internaldb.f90 | 16 +++ src/cpcmx/type.f90 | 16 +++ subprojects/mctc-lib.wrap | 2 +- subprojects/test-drive.wrap | 4 + test/meson.build | 17 +++ test/unit/main.f90 | 205 ++++++++++++++++++++++++++++++++++++ test/unit/meson.build | 61 +++++++++++ test/unit/test_calc.f90 | 86 +++++++++++++++ test/unit/test_io.f90 | 51 +++++++++ toc.webp | Bin 0 -> 113880 bytes version.txt | 2 +- 15 files changed, 504 insertions(+), 31 deletions(-) create mode 100644 subprojects/test-drive.wrap create mode 100644 test/meson.build create mode 100644 test/unit/main.f90 create mode 100644 test/unit/meson.build create mode 100644 test/unit/test_calc.f90 create mode 100644 test/unit/test_io.f90 create mode 100644 toc.webp diff --git a/README.md b/README.md index 01b5804..2b4f23d 100644 --- a/README.md +++ b/README.md @@ -1,11 +1,18 @@ # CPCM-X ## Introduction + +
+Table of contents graphic for the CPCM-X solvation model +
+ This is an fully open source solvation model, based on the original conductor like screening model for realistic solvation (COSMO-RS) model by Klamt et al. in combination with the universal solvation model based on solute electron density (SMD) by Marenich, Cramer and Truhlar. -While there are also parameters in this repository, that are optimized for running this library with ORCA and TURBOMOLE, the final version of this model was built to be run with the semi-empirical GFN2-xTB method. However, the final goal of this project is to deliver a robust open-source solvation framework, which can be reparametrized for the method of choice. +While there are also parameters in this repository, that are optimized for running this library with ORCA and TURBOMOLE, the published version of this model was built to be run with the semi-empirical [GFN2-xTB](https://github.com/grimme-lab/xtb) method. However, the final goal of this project is to deliver a robust open-source solvation framework, which can be reparametrized for the method of choice. + +You can find the publication [here](XXX). ## Using CPCM-X as a library @@ -14,7 +21,7 @@ CPCM-X is built to be used as a library in Fortran projects. To be able to use t First, we created a new module and load the necessary components from the CPCM-X source code. We also setup a new type (``Tcpcmx``) and extend the original calculation type provided by CPCM-X with a few additional procedures. -``` +```fortran module xtb_solv_cpx use cpx, only: calculation_type, parameter_type, atomicmass, density,& &initialize_param,load_solvent,read_cosmo @@ -33,10 +40,8 @@ module xtb_solv_cpx contains ``` - In the setup procedure, we setup the right parametrisation for our method (``xTB``), and load the specified solvent from an internal database. If you would use this with an unknown or new method, you would need to load the solvent using the ``read_cosmo`` routine (same as the solute). Next, the solute is loaded from the ``xtb.cosmo`` file created by xTB. - -``` +```fortran subroutine setup_cpcmx(self, solvent) implicit none !> CPCM-X Calculation type @@ -49,12 +54,8 @@ subroutine setup_cpcmx(self, solvent) !> Initialize the CPCM-X parametrisation from the internal xtb database. call initialize_param('xtb',solvent,self,error) - !> Error handling - if (allocated(error)) Call raise('E',error%message) - !> Load a solvent from the internal xTB solvent database (you could also use read_cosmo for the solvent) call load_solvent(solvent,self%solvent,error) - if (allocated(error)) Call raise('E',error%message) !> Load the solute from a .cosmo file Call read_cosmo('xtb.cosmo',self%solute,'NONE',error) @@ -63,10 +64,8 @@ subroutine setup_cpcmx(self, solvent) if (allocated(error)) Call raise('E',error%message) end subroutine setup_cpcmx ``` - -Now, we come to the interesting part. The calculation of the various parts of the solvation free energy. We setup the necessary prerequisites (like probe radius and temperature) and average the charges. Afterwards we determine the bonding situation (e.g. for the ring correction) and calculate the restoring free energy, the state correction and the ``CDS`` part of the solvation free energy. - -``` +Now, the interesting part begins: The calculation of the various parts of the solvation free energy. We setup the necessary prerequisites (like probe radius and temperature) and average the charges. Afterwards we determine the bonding situation (e.g. for the ring correction) and calculate the restoring free energy, the state correction and the ``CDS`` part of the solvation free energy. +```fortran subroutine calculate_cpcmx(self,solvent,probe,T,max_cycle,conv_crit) implicit none !> CPCM-X calculation type @@ -86,24 +85,24 @@ subroutine calculate_cpcmx(self,solvent,probe,T,max_cycle,conv_crit) !> Charge averaging call self%average_charge(error) - !> Error handling - if (allocated(error)) call raise('E',error%message) + !> Bonding determination call self%init_bonding() + !> restoring free energy call self%solv('crs',error,T,max_cycle,conv_crit) + !> Error handling if (allocated(error)) Call raise('E',error%message) + !> State correction call self%state_correction(density(solvent),atomicmass(self%solvent%element),T) !> SMD-CDS part call self%cds(probe,solvent) end subroutine calculate_cpcmx ``` - All necessary components of the solvation free energy, as well as the solvation free energy itself should then be saved in the calculation type. You should be able to print it, for example like this: - -``` +```fortran subroutine print(self) implicit none class(Tcpcmx), intent(in) :: self @@ -116,19 +115,14 @@ subroutine print(self) "Free Energy contributions:", "[Eh]", " [kcal/mol]" write(output_unit,'(5x,a,t50,E13.5,t65,F10.5)') & "Ideal State (dG_is):", self%dG_is, self%dG_is*autokcal, & - "Averaging correction (dG_cc):", self%dG_cc, self%dG_cc*autokcal, & + "Averaging correction (dG_av):", self%dG_cc, self%dG_cc*autokcal, & "restoring free energy (dG_res):", self%dG_res, self%dG_res*autokcal, & - "Resulting chemical potential in mixture:", & - &self%dG_is+self%dG_cc+self%dG_res, & - &(self%dG_is+self%dG_cc+self%dG_res)*autokcal, & "SMD Contribution (dG_CDS):", self%dG_smd, self%dG_smd*autokcal, & - "Standard state correction:", self%dG_ss, self%dG_ss*autokcal, & + "Standard state correction (dG_corr):", self%dG_ss, self%dG_ss*autokcal, & "Systematic empirical shift (dG_shift)", self%dG_shift, self%dG_shift*autokcal write(output_unit,'(4x,a)') repeat('-',73) write(output_unit,'(5x,a,t50,E13.5,t65,F10.5)') & "solvation free energy: ", self%dG(), self%dG()*autokcal - write(output_unit,'(5x,a,t45,F18.8)') & - "TOTAL ENERGY (CPCM-X+gas):", self%dG()+self%solute%energy_gas write(output_unit,*) "" end subroutine print end module xtb_solv_cpx @@ -152,6 +146,9 @@ ninja -C build ``` You afterwards have to manually install the created binary in the path of your choice. +### Building with Fortran Package Manager (deprected) +At the moment, building with Fortran Package Manager is sadly not supported anymore. + ## Usage of the standalone You can either use a commandline version of ``CPCM-X`` or create a detailed input for your calculation. @@ -166,7 +163,7 @@ Otherwise, you can create a new sample configuration file and set up the home di ``` cpx --newconfig ``` -The commandline version needs a coord file for your solute and a working version of Turbomole. +The commandline version needs a ``coord`` file for your solute and a working version of ``xTB`` or another supported QC package. You can then start a calculation (starting from the coord file) for example by ``` cpx --solvent water diff --git a/fpm.toml b/fpm.toml index d6799b5..0395a02 100644 --- a/fpm.toml +++ b/fpm.toml @@ -9,14 +9,13 @@ link = ["lapack", "blas"] [library] source-dir="src" - - [[executable]] name="cpx" source-dir="app" main="main.f90" [dependencies] -numsa.git = "https://github.com/MtoLStoN/numsa" +numsa.git = "https://github.com/grimme-lab/numsa" mctc-lib.git = "https://github.com/grimme-lab/mctc-lib" toml-f.git = "https://github.com/toml-f/toml-f.git" +test-drive.git = "https://github.com/fortran-lang/test-drive" diff --git a/meson.build b/meson.build index 7fe290a..8740e67 100644 --- a/meson.build +++ b/meson.build @@ -56,3 +56,8 @@ pkg.generate( cpx_lib, subdirs: ['', module_id], ) + +cpxenv = environment() +cpxenv.set('CPXHOME', meson.current_source_dir()) + +subdir('test') diff --git a/src/cpcmx/cpxcalc.f90 b/src/cpcmx/cpxcalc.f90 index 0d961b5..e91b3cf 100644 --- a/src/cpcmx/cpxcalc.f90 +++ b/src/cpcmx/cpxcalc.f90 @@ -1,3 +1,19 @@ +! This file is part of CPCM-X. +! SPDX-Identifier: LGPL-3.0-or-later +! +! CPCM-X is free software: you can redistribute it and/or modify it under +! the terms of the GNU Lesser General Public License as published by +! the Free Software Foundation, either version 3 of the License, or +! (at your option) any later version. +! +! CPCM-X is distributed in the hope that it will be useful, +! but WITHOUT ANY WARRANTY; without even the implied warranty of +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +! GNU Lesser General Public License for more details. +! +! You should have received a copy of the GNU Lesser General Public License +! along with CPCM-X. If not, see . + module cpxcalc use mctc_env, only: wp use type, only: molecule_data, parameter_type diff --git a/src/cpcmx/internaldb.f90 b/src/cpcmx/internaldb.f90 index 07de16d..1ef638b 100644 --- a/src/cpcmx/internaldb.f90 +++ b/src/cpcmx/internaldb.f90 @@ -1,3 +1,19 @@ +! This file is part of CPCM-X. +! SPDX-Identifier: LGPL-3.0-or-later +! +! CPCM-X is free software: you can redistribute it and/or modify it under +! the terms of the GNU Lesser General Public License as published by +! the Free Software Foundation, either version 3 of the License, or +! (at your option) any later version. +! +! CPCM-X is distributed in the hope that it will be useful, +! but WITHOUT ANY WARRANTY; without even the implied warranty of +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +! GNU Lesser General Public License for more details. +! +! You should have received a copy of the GNU Lesser General Public License +! along with CPCM-X. If not, see . + module internaldb use mctc_env, only: wp use type, only: parameter_type diff --git a/src/cpcmx/type.f90 b/src/cpcmx/type.f90 index 1fbd234..d7436f3 100644 --- a/src/cpcmx/type.f90 +++ b/src/cpcmx/type.f90 @@ -1,3 +1,19 @@ +! This file is part of CPCM-X. +! SPDX-Identifier: LGPL-3.0-or-later +! +! CPCM-X is free software: you can redistribute it and/or modify it under +! the terms of the GNU Lesser General Public License as published by +! the Free Software Foundation, either version 3 of the License, or +! (at your option) any later version. +! +! CPCM-X is distributed in the hope that it will be useful, +! but WITHOUT ANY WARRANTY; without even the implied warranty of +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +! GNU Lesser General Public License for more details. +! +! You should have received a copy of the GNU Lesser General Public License +! along with CPCM-X. If not, see . + module type use mctc_env, only: wp implicit none diff --git a/subprojects/mctc-lib.wrap b/subprojects/mctc-lib.wrap index 6b71458..71ad212 100644 --- a/subprojects/mctc-lib.wrap +++ b/subprojects/mctc-lib.wrap @@ -1,4 +1,4 @@ [wrap-git] directory = mctc-lib url = https://github.com/grimme-lab/mctc-lib -revision = v0.2.3 +revision = head diff --git a/subprojects/test-drive.wrap b/subprojects/test-drive.wrap new file mode 100644 index 0000000..b02f939 --- /dev/null +++ b/subprojects/test-drive.wrap @@ -0,0 +1,4 @@ +[wrap-git] +directory = test-drive +url = https://github.com/fortran-lang/test-drive +revision = v0.3.0 diff --git a/test/meson.build b/test/meson.build new file mode 100644 index 0000000..4e8efa5 --- /dev/null +++ b/test/meson.build @@ -0,0 +1,17 @@ +# This file is part of CPCM-X. +# SPDX-Identifier: LGPL-3.0-or-later +# +# CPCM-X is free software: you can redistribute it and/or modify it under +# the terms of the GNU Lesser General Public License as published by +# the Free Software Foundation, either version 3 of the License, or +# (at your option) any later version. +# +# CPCM-X is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public License +# along with CPCM-X. If not, see . + +subdir('unit') diff --git a/test/unit/main.f90 b/test/unit/main.f90 new file mode 100644 index 0000000..4d36027 --- /dev/null +++ b/test/unit/main.f90 @@ -0,0 +1,205 @@ +! This file is part of CPCM-X. +! SPDX-Identifier: LGPL-3.0-or-later +! +! CPCM-X is free software: you can redistribute it and/or modify it under +! the terms of the GNU Lesser General Public License as published by +! the Free Software Foundation, either version 3 of the License, or +! (at your option) any later version. +! +! CPCM-X is distributed in the hope that it will be useful, +! but WITHOUT ANY WARRANTY; without even the implied warranty of +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +! GNU Lesser General Public License for more details. +! +! You should have received a copy of the GNU Lesser General Public License +! along with CPCM-X. If not, see . + +!> Driver for unit testing +program tester + use, intrinsic :: iso_fortran_env, only : error_unit + use testdrive, only : new_testsuite, testsuite_type, select_suite, run_selected, & + & get_argument, unittest_type, collect_interface, error_type + use test_io, only : collect_iotests + use test_calc, only: collect_calctests + implicit none + integer :: stat, is + character(len=:), allocatable :: suite_name, test_name + type(testsuite_type), allocatable :: testsuites(:) + character(len=*), parameter :: fmt = '("#", *(1x, a))' + + !call mctc_init('test',10,.true.) + + stat = 0 + + testsuites = [ & + new_testsuite("io", collect_iotests), & + new_testsuite("calc", collect_calctests) & + ] + + call get_argument(1, suite_name) + call get_argument(2, test_name) + + if (allocated(suite_name)) then + is = select_suite(testsuites, suite_name) + if (is > 0 .and. is <= size(testsuites)) then + if (allocated(test_name)) then + write(error_unit, fmt) "Suite:", testsuites(is)%name + call run_selected(testsuites(is)%collect, test_name, error_unit, stat) + if (stat < 0) then + error stop 1 + end if + else + write(error_unit, fmt) "Testing:", testsuites(is)%name + call run_testsuite(testsuites(is)%collect, error_unit, stat) + end if + else + write(error_unit, fmt) "Available testsuites" + do is = 1, size(testsuites) + write(error_unit, fmt) "-", testsuites(is)%name + end do + error stop 1 + end if + else + do is = 1, size(testsuites) + write(error_unit, fmt) "Testing:", testsuites(is)%name + call run_testsuite(testsuites(is)%collect, error_unit, stat) + end do + end if + + if (stat > 0) then + write(error_unit, '(i0, 1x, a)') stat, "test(s) failed!" + error stop 1 + end if + + +contains + + !> Driver for testsuite + subroutine run_testsuite(collect, unit, stat) + + !> Collect tests + procedure(collect_interface) :: collect + + !> Unit for IO + integer, intent(in) :: unit + + !> Number of failed tests + integer, intent(inout) :: stat + + type(unittest_type), allocatable :: testsuite(:) + integer :: it + + call collect(testsuite) + + do it = 1, size(testsuite) + !$omp critical(testdrive_testsuite) + write(unit, '(1x, 3(1x, a), 1x, "(", i0, "/", i0, ")")') & + & "Starting", testsuite(it)%name, "...", it, size(testsuite) + !$omp end critical(testdrive_testsuite) + call run_unittest(testsuite(it), unit, stat) + end do + + end subroutine run_testsuite + + !> Run a selected unit test + subroutine run_unittest(test, unit, stat) + + !> Unit test + type(unittest_type), intent(in) :: test + + !> Unit for IO + integer, intent(in) :: unit + + !> Number of failed tests + integer, intent(inout) :: stat + + type(error_type), allocatable :: error + character(len=:), allocatable :: message + + call test%test(error) + if (.not.test_skipped(error) .and. allocated(error) .neqv. test%should_fail) then + stat = stat + 1 + end if + call make_output(message, test, error) + !$omp critical(testdrive_testsuite) + write(unit, '(a)') message + !$omp end critical(testdrive_testsuite) + if (allocated(error)) then + call clear_error(error) + end if + + end subroutine run_unittest + + !> Create output message for test (this procedure is pure and therefore cannot launch tests) + pure subroutine make_output(output, test, error) + + !> Output message for display + character(len=:), allocatable, intent(out) :: output + + !> Unit test + type(unittest_type), intent(in) :: test + + !> Error handling + type(error_type), intent(in), optional :: error + + character(len=:), allocatable :: label + character(len=*), parameter :: indent = repeat(" ", 7) // repeat(".", 3) // " " + + if (test_skipped(error)) then + output = indent // test%name // " [SKIPPED]" & + & // new_line("a") // " Message: " // error%message + return + end if + + if (present(error) .neqv. test%should_fail) then + if (test%should_fail) then + label = " [UNEXPECTED PASS]" + else + label = " [FAILED]" + end if + else + if (test%should_fail) then + label = " [EXPECTED FAIL]" + else + label = " [PASSED]" + end if + end if + output = indent // test%name // label + if (present(error)) then + output = output // new_line("a") // " Message: " // error%message + end if + end subroutine make_output + + pure function test_skipped(error) result(is_skipped) + + !> Error handling + type(error_type), intent(in), optional :: error + + !> Test was skipped + logical :: is_skipped + + is_skipped = .false. + if (present(error)) then + is_skipped = error%stat == 77 + end if + + end function test_skipped + + !> Clear error type after it has been handled. + subroutine clear_error(error) + + !> Error handling + type(error_type), intent(inout) :: error + + if (error%stat /= 0) then + error%stat = 0 + end if + + if (allocated(error%message)) then + deallocate(error%message) + end if + + end subroutine clear_error + +end program tester + diff --git a/test/unit/meson.build b/test/unit/meson.build new file mode 100644 index 0000000..16935b0 --- /dev/null +++ b/test/unit/meson.build @@ -0,0 +1,61 @@ +# This file is part of CPCM-X. +# SPDX-Identifier: LGPL-3.0-or-later +# +# CPCM-X is free software: you can redistribute it and/or modify it under +# the terms of the GNU Lesser General Public License as published by +# the Free Software Foundation, either version 3 of the License, or +# (at your option) any later version. +# +# CPCM-X is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public License +# along with CPCM-X. If not, see . + +# Find test-drive dependency for testing +testdrive_dep = dependency( + 'test-drive', + version: '>=0.3', + fallback: ['test-drive', 'testdrive_dep'], + required: not meson.is_subproject(), + default_options: [ + 'default_library=static', + 'openmp=false', + ], +) +# If we do not find test-drive and are a subproject, we just skip testing +if not testdrive_dep.found() + subdir_done() +endif + +tests = [ + 'io', + 'calc', +] + +test_srcs = files( + 'main.f90', +) + +foreach t : tests + test_srcs += files('test_@0@.f90'.format(t.underscorify())) +endforeach + +tester = executable( + 'tester', + sources: test_srcs, + dependencies: [cpx_dep, testdrive_dep], + link_language: 'fortran', +) + +foreach t : tests + test(t, tester, args: t, suite: 'unit', env: cpxenv) +endforeach + +# some very basic checks to see if the executable reacts at all +#test('Argparser print version', cpx_exe, args: '--version', env: cpxenv) +test('Argparser print help', cpx_exe, args: '--help', env: cpxenv) +#test('Argparser print license', cpx_exe, args: '--license', env: cpxenv) +#test('Argparser no arguments', cpx_exe, should_fail: true, env: cpxenv) diff --git a/test/unit/test_calc.f90 b/test/unit/test_calc.f90 new file mode 100644 index 0000000..116c2cf --- /dev/null +++ b/test/unit/test_calc.f90 @@ -0,0 +1,86 @@ +module test_calc + use testdrive, only : new_unittest, error_type, unittest_type, check_ => check, test_failed + use cpx, only: calculation_type, read_cosmo, initialize_param, load_solvent, density, atomicmass + use mctc_env, only: wp, err_type => error_type + implicit none + + real(wp), parameter :: thr = 1e-6_wp + +contains + +subroutine collect_calctests(testsuite) + !> Collection of tests + type(unittest_type), allocatable, intent(out) :: testsuite(:) + + testsuite = [ & + new_unittest("xtb_internal_aq", test_calculation_aqueos_xtb_internal), & + new_unittest("xtb_internal_nonaq", test_calculation_nonaqueos_xtb_internal) & + ] +end subroutine collect_calctests + +subroutine test_calculation_aqueos_xtb_internal(error) + type(error_type), allocatable, intent(out) :: error + type(err_type), allocatable :: err + type(calculation_type) :: calc + + character(len=*), parameter :: solvent='water' + + call initialize_param('xtb', solvent, calc, err) + if (allocated(err)) call test_failed(error, err%message) + call load_solvent(solvent,calc%solvent,err) + if (allocated(err)) call test_failed(error, err%message) + + call read_cosmo('DB/xtb/nitroethane.cosmo',calc%solute,'NONE',err) + if (allocated(err)) call test_failed(error, err%message) + + call calc%average_charge(err) + if (allocated(err)) call test_failed(error, err%message) + call calc%init_bonding() + + call calc%solv('crs',err,298.15_wp,500,0.0001_wp) + call calc%state_correction(density(solvent),atomicmass(calc%solvent%element),298.15_wp) + call calc%cds(0.3_wp,solvent) + + call check_(error,calc%dG_cc, -.1888025915125338E-03_wp,thr=thr) + call check_(error,calc%dG_res, .9739686917154823E-02_wp,thr=thr) + call check_(error,calc%dG_ss, -.6821274273689155E-02_wp,thr=thr) + call check_(error,calc%dG_smd, -.2244166126383620E-02_wp,thr=thr) + + +end subroutine test_calculation_aqueos_xtb_internal + +subroutine test_calculation_nonaqueos_xtb_internal(error) + type(error_type), allocatable, intent(out) :: error + type(err_type), allocatable :: err + type(calculation_type) :: calc + + character(len=*), parameter :: solvent='acetonitrile' + + call initialize_param('xtb', solvent, calc, err) + if (allocated(err)) call test_failed(error, err%message) + call load_solvent(solvent,calc%solvent,err) + if (allocated(err)) call test_failed(error, err%message) + + call read_cosmo('DB/xtb/nitroethane.cosmo',calc%solute,'NONE',err) + if (allocated(err)) call test_failed(error, err%message) + + call calc%average_charge(err) + if (allocated(err)) call test_failed(error, err%message) + call calc%init_bonding() + + call calc%solv('crs',err,298.15_wp,500,0.0001_wp) + call calc%state_correction(density(solvent),atomicmass(calc%solvent%element),298.15_wp) + call calc%cds(0.3_wp,solvent) + + call check_(error,calc%dG_cc, -.4007613830056836E-03_wp,thr=thr) + call check_(error,calc%dG_res, .2635940258746455E-02_wp,thr=thr) + call check_(error,calc%dG_ss, -.5819412185087306E-02_wp,thr=thr) + call check_(error,calc%dG_smd, .1061086051245725E-02_wp,thr=thr) + + +end subroutine test_calculation_nonaqueos_xtb_internal + +end module test_calc + + + diff --git a/test/unit/test_io.f90 b/test/unit/test_io.f90 new file mode 100644 index 0000000..182d671 --- /dev/null +++ b/test/unit/test_io.f90 @@ -0,0 +1,51 @@ +module test_io + use testdrive, only : new_unittest, error_type, unittest_type, check, test_failed + use cpx, only: calculation_type, read_cosmo + use mctc_env, only: wp, err_type => error_type + implicit none + +contains + +subroutine collect_iotests(testsuite) + !> Collection of tests + type(unittest_type), allocatable, intent(out) :: testsuite(:) + + testsuite = [ & + new_unittest("read_cosmo_xtb", test_read_cosmo_xtb), & + new_unittest("read_cosmo_tm", test_read_cosmo_tm), & + new_unittest("read_cosmo_orca", test_read_cosmo_orca) & + ] + +end subroutine collect_iotests + +subroutine test_read_cosmo_xtb(error) + type(error_type), allocatable, intent(out) :: error + type(err_type), allocatable :: err + type(calculation_type) :: calc + + call read_cosmo('DB/xtb/water.cosmo',calc%solute,'NONE',err) + + if (allocated(err)) Call test_failed(error, err%message) +end subroutine test_read_cosmo_xtb + +subroutine test_read_cosmo_tm(error) + type(error_type), allocatable, intent(out) :: error + type(err_type), allocatable :: err + type(calculation_type) :: calc + + call read_cosmo('DB/tm/water.cosmo',calc%solute,'NONE',err) + + if (allocated(err)) Call test_failed(error, err%message) +end subroutine test_read_cosmo_tm + +subroutine test_read_cosmo_orca(error) + type(error_type), allocatable, intent(out) :: error + type(err_type), allocatable 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z-Gl-m;B#UYPu@r7q%INlOj)U;ho6AygwP&LQX{gQnqRa5`Vwi#1!pVlqx|62ih1OB zHpKN|uh1)Ou}FpT9n}Y~9di%=S1ZAx=RadN_+ZM{jk&=yixF;}z(Tg-ocFT0u{yVcKMn!o~ zk&DihuwP4f^*$o_L!8tel^j?>$Ou-NNLD<>ml#{F*7SJ}$&Gqj<;cjG0Uutq%eDFX zOe;sC_lWi?^g!Y4z=75o+bT<5WpqVQwDnuUm zFXGIY%fC%m6-f5ggNPanzDo7n7xT({P*Q__imQZooHZ!D51ldk|~y)#53F+Hi)Y Date: Tue, 25 Jul 2023 17:52:33 +0200 Subject: [PATCH 10/15] Add workflows. Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com> --- .github/workflows/fortran_build.yml | 57 +++++++++++++++++++++++++++++ 1 file changed, 57 insertions(+) create mode 100644 .github/workflows/fortran_build.yml diff --git a/.github/workflows/fortran_build.yml b/.github/workflows/fortran_build.yml new file mode 100644 index 0000000..ad33d61 --- /dev/null +++ b/.github/workflows/fortran_build.yml @@ -0,0 +1,57 @@ +name: CI +on: [push, pull_request] + +env: + BUILD_DIR: _build + +jobs: + gcc-meson-build: + runs-on: ${{ matrix.os }} + strategy: + fail-fast: false + matrix: + os: [macos-latest, ubuntu-latest] + fc: [gfortran-11] + cc: [gcc-11] + include: + - os: ubuntu-latest + fc: gfortran-9 + cc: gcc-9 + - os: ubuntu-latest + fc: gfortran-10 + cc: gcc-10 + + steps: + - name: Checkout code + uses: actions/checkout@v2 + + - name: Setup Python + uses: actions/setup-python@v1 + with: + python-version: 3.x + + - name: Install OpenBLAS (OSX) + if: ${{ contains(matrix.os, 'macos') }} + run: | + brew install openblas + echo "PKG_CONFIG_PATH=/usr/local/opt/openblas/lib/pkgconfig" >> $GITHUB_ENV + + - name: Install meson + run: pip3 install meson==0.62.0 ninja cmake + + - name: Configure build + run: >- + meson setup ${{ env.BUILD_DIR }} + --buildtype=release + ${{ env.MESON_ARGS }} + env: + FC: ${{ matrix.fc }} + CC: ${{ matrix.cc }} + MESON_ARGS: ${{ contains(matrix.os, 'macos') && '-Dlapack=openblas' || '-Dlapack=netlib' }} + + - name: Build project + run: meson compile -C ${{ env.BUILD_DIR }} + + - name: Run unit tests + run: meson test -C ${{ env.BUILD_DIR }} --print-errorlogs --no-rebuild -t 120 --suite cpx + From 331dad68223481ad9370f220db0cac8f0e549ef5 Mon Sep 17 00:00:00 2001 From: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com> Date: Tue, 25 Jul 2023 17:58:22 +0200 Subject: [PATCH 11/15] Fix README Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com> --- README.md | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/README.md b/README.md index 2b4f23d..3e90a02 100644 --- a/README.md +++ b/README.md @@ -3,7 +3,7 @@ ## Introduction
-Table of contents graphic for the CPCM-X solvation model +Table of contents graphic for the CPCM-X solvation model
This is an fully open source solvation model, based on the original @@ -146,8 +146,8 @@ ninja -C build ``` You afterwards have to manually install the created binary in the path of your choice. -### Building with Fortran Package Manager (deprected) -At the moment, building with Fortran Package Manager is sadly not supported anymore. +### Building with Fortran Package Manager (deprecated) +At the moment, building with Fortran Package Manager is not supported anymore. ## Usage of the standalone You can either use a commandline version of ``CPCM-X`` or create a detailed input for your calculation. From 213ff470c7c6ab5920c94433519c1b85e6fd4403 Mon Sep 17 00:00:00 2001 From: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com> Date: Tue, 25 Jul 2023 18:15:24 +0200 Subject: [PATCH 12/15] Bugfix Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com> --- src/cpcmx/internaldb.f90 | 2 +- src/cpcmx/smd.f90 | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/src/cpcmx/internaldb.f90 b/src/cpcmx/internaldb.f90 index 1ef638b..850b576 100644 --- a/src/cpcmx/internaldb.f90 +++ b/src/cpcmx/internaldb.f90 @@ -44,7 +44,7 @@ module internaldb &0.0_wp) character(len=200),dimension(41), parameter :: xtb_water_smd = [character(len=200) ::& -&"#Zk - This are the default Parmeters for SMD/H2O", & +&"#Zk", & &"H -77.70436564", & &"C -44.32921125", & &"N -25.97069034", & diff --git a/src/cpcmx/smd.f90 b/src/cpcmx/smd.f90 index 15f336f..9682227 100644 --- a/src/cpcmx/smd.f90 +++ b/src/cpcmx/smd.f90 @@ -85,6 +85,7 @@ subroutine calculate_cds_internal(species, symbols, coord, probe, solvent, dG_cd do i=1,size(internal_smd) write(output_unit,'(a)') trim(internal_smd(i)) end do + close(output_unit) do i=1,3 do j=1,size(species) @@ -105,7 +106,6 @@ subroutine calculate_cds_internal(species, symbols, coord, probe, solvent, dG_cd Call calc_cds(surft,surface,cds,cds_sm) dG_disp= (sum(cds)+cds_sm)/1000 dG_cds=dG_disp/autokcal - close(output_unit) end subroutine calculate_cds_internal From 96d31090c5d2d0e61242ece6070a8a3f44d5a714 Mon Sep 17 00:00:00 2001 From: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com> Date: Wed, 26 Jul 2023 11:05:35 +0200 Subject: [PATCH 13/15] Add Intel Workflow Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com> --- .github/workflows/fortran_build.yml | 64 +++++++++++++++++++++++++++++ 1 file changed, 64 insertions(+) diff --git a/.github/workflows/fortran_build.yml b/.github/workflows/fortran_build.yml index ad33d61..d68ed72 100644 --- a/.github/workflows/fortran_build.yml +++ b/.github/workflows/fortran_build.yml @@ -55,3 +55,67 @@ jobs: - name: Run unit tests run: meson test -C ${{ env.BUILD_DIR }} --print-errorlogs --no-rebuild -t 120 --suite cpx + intel-meson-build: + runs-on: ${{ matrix.os }} + strategy: + fail-fast: false + matrix: + os: [ubuntu-latest] + fc: [ifort] + cc: [icc] + env: + FC: ${{ matrix.fc }} + CC: ${{ matrix.cc }} + APT_PACKAGES: >- + intel-oneapi-compiler-fortran + intel-oneapi-compiler-dpcpp-cpp-and-cpp-classic + intel-oneapi-mkl + intel-oneapi-mkl-devel + asciidoctor + + steps: + - name: Checkout code + uses: actions/checkout@v2 + + - name: Setup Python + uses: actions/setup-python@v1 + with: + python-version: 3.x + + - run: pip3 install meson ninja --user + + - name: Add Intel repository + if: contains(matrix.os, 'ubuntu') + run: | + wget https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB + sudo apt-key add GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB + rm GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB + echo "deb https://apt.repos.intel.com/oneapi all main" | sudo tee /etc/apt/sources.list.d/oneAPI.list + sudo apt-get update + + - name: Install Intel oneAPI compiler + if: contains(matrix.os, 'ubuntu') + run: | + sudo apt-get install ${APT_PACKAGES} + source /opt/intel/oneapi/setvars.sh + printenv >> $GITHUB_ENV + + - name: Configure meson build + run: >- + meson setup ${{ env.BUILD_DIR }} + --prefix=/ --libdir=lib + -Dfortran_link_args="-lifcoremt -static" + -Ddefault_library=static + -Dlapack=mkl + + - name: Build project + run: ninja -C ${{ env.BUILD_DIR }} + + - name: Run unit tests + run: >- + meson test -C ${{ env.BUILD_DIR }} + --print-errorlogs + --num-processes 1 + --no-rebuild + --suite cpx + -t 12 \ No newline at end of file From cc682aedaa11633c259681ae04a92bf9e5916fb5 Mon Sep 17 00:00:00 2001 From: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com> Date: Wed, 26 Jul 2023 13:59:28 +0200 Subject: [PATCH 14/15] Readd FPM Support Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com> --- README.md | 13 +++++++++++-- fpm.toml | 1 + 2 files changed, 12 insertions(+), 2 deletions(-) diff --git a/README.md b/README.md index 3e90a02..c7687fd 100644 --- a/README.md +++ b/README.md @@ -146,8 +146,17 @@ ninja -C build ``` You afterwards have to manually install the created binary in the path of your choice. -### Building with Fortran Package Manager (deprecated) -At the moment, building with Fortran Package Manager is not supported anymore. +### Building with Fortran Package Manager +You can also use the [Fortran Package Manager](https://github.com/fortran-lang/fpm) to build this project. Building should be as simple as using +``` +fpm build +``` + +You can also include this project as dependency in your package manifest ``fpm.toml`` as +``` +[dependencies] +cpx.git = "https://github.com/grimme-lab/CPCM-X" +``` ## Usage of the standalone You can either use a commandline version of ``CPCM-X`` or create a detailed input for your calculation. diff --git a/fpm.toml b/fpm.toml index 0395a02..6998e8f 100644 --- a/fpm.toml +++ b/fpm.toml @@ -8,6 +8,7 @@ link = ["lapack", "blas"] [library] source-dir="src" +include-dir = [""] [[executable]] name="cpx" From 67279ffc1af538840b623cba6ebd71dd8e00edd7 Mon Sep 17 00:00:00 2001 From: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com> Date: Mon, 31 Jul 2023 11:53:40 +0200 Subject: [PATCH 15/15] Publication will follow later. Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com> --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index c7687fd..a60d9e4 100644 --- a/README.md +++ b/README.md @@ -12,7 +12,7 @@ universal solvation model based on solute electron density (SMD) by Marenich, Cr While there are also parameters in this repository, that are optimized for running this library with ORCA and TURBOMOLE, the published version of this model was built to be run with the semi-empirical [GFN2-xTB](https://github.com/grimme-lab/xtb) method. However, the final goal of this project is to deliver a robust open-source solvation framework, which can be reparametrized for the method of choice. -You can find the publication [here](XXX). +The method is currently under consideration for publication at the Journal of Physical Chemistry. ## Using CPCM-X as a library