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kilian 2026-05-04 11:05:00 +02:00
parent 4110d16aeb
commit e1b05dd47b
3 changed files with 58 additions and 0 deletions
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17
Kaffee/xanthine/orca_opt.xyz Normal file
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@ -0,0 +1,17 @@
15
N 1.505777 0.619423 -0.145919
C 1.704646 -0.754115 -0.378771
N 0.533913 -1.514399 -0.311838
C 0.320718 1.342814 0.139977
C -0.801346 0.431476 0.176346
C -0.687989 -0.942091 -0.043179
N -2.147342 0.633908 0.409602
C -2.750368 -0.587953 0.320747
N -1.891594 -1.571856 0.046149
H -3.830493 -0.718699 0.464806
O 2.801666 -1.233915 -0.617028
O 0.316348 2.556327 0.319089
H -2.577580 1.538471 0.608057
H 0.621887 -2.518562 -0.475769
H 2.362966 1.177641 -0.194034

7
Kaffee/xanthine/orca_sscc.inp Normal file
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! PBE pcJ-3 autoaux tightscf
*xyzfile 0 1 orca_opt.xyz
%eprnmr
Nuclei = all H {ssall}
end

34
Kaffee/xanthine/orca_trj.xyz Normal file
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15
Coordinates from ORCA-job orca E -561.457565070563
N 1.505761 0.619438 -0.145979
C 1.704680 -0.754135 -0.378643
N 0.533976 -1.514460 -0.311407
C 0.320743 1.342760 0.140212
C -0.801332 0.431405 0.176572
C -0.687962 -0.942131 -0.043000
N -2.147329 0.633924 0.409738
C -2.750358 -0.587895 0.320608
N -1.891646 -1.571819 0.045907
H -3.830495 -0.718717 0.464538
O 2.801627 -1.233906 -0.617192
O 0.316222 2.556354 0.318720
H -2.577475 1.538509 0.608288
H 0.621866 -2.518529 -0.475930
H 2.362930 1.177672 -0.194197
15
Coordinates from ORCA-job orca E -561.457565167897
N 1.505777 0.619423 -0.145919
C 1.704646 -0.754115 -0.378771
N 0.533913 -1.514399 -0.311838
C 0.320718 1.342814 0.139977
C -0.801346 0.431476 0.176346
C -0.687989 -0.942091 -0.043179
N -2.147342 0.633908 0.409602
C -2.750368 -0.587953 0.320747
N -1.891594 -1.571856 0.046149
H -3.830493 -0.718699 0.464806
O 2.801666 -1.233915 -0.617028
O 0.316348 2.556327 0.319089
H -2.577580 1.538471 0.608057
H 0.621887 -2.518562 -0.475769
H 2.362966 1.177641 -0.194034