data
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34954a094a
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Data/BH2_2_AVDZ.dat
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Data/BH2_2_AVDZ.dat
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Data/BH2_2_AVQZ.dat
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Data/BH2_2_AVQZ.dat
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Data/BH2_2_AVTZ.dat
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Data/BH2_2_AVTZ.dat
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Data/BH2_2_PopleDZ.dat
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Data/BH2_2_PopleDZ.dat
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Data/CCl2_13_AVDZ.dat
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Data/CCl2_13_AVDZ_Take2.dat
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Data/CCl2_13_AVTZ.dat
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Data/CCl2_1_AVDZ.dat
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Data/CCl2_1_AVDZ_Take2.dat
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-957.18666848 -957.08727806 -957.02314225 -956.98292592
|
||||
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|
||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
32
Data/CCl2_1_AVTZ.dat
Normal file
32
Data/CCl2_1_AVTZ.dat
Normal file
@ -0,0 +1,32 @@
|
||||
4
|
||||
10
|
||||
2269
|
||||
6813
|
||||
20421
|
||||
61223
|
||||
164782
|
||||
458918
|
||||
1325755
|
||||
3958425
|
||||
11825632
|
||||
35266155
|
||||
-956.80845864 -956.71115967 -956.59499519 -956.55493454
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
-957.30324076 -957.19691705 -957.12581840 -957.07156056
|
||||
-957.31498378 -957.21342743 -957.14276402 -957.08170739
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
50
Data/CClF_1_AVDZ.dat
Normal file
50
Data/CClF_1_AVDZ.dat
Normal file
@ -0,0 +1,50 @@
|
||||
2
|
||||
16
|
||||
1027
|
||||
2481
|
||||
5653
|
||||
12627
|
||||
27434
|
||||
44268
|
||||
73286
|
||||
124690
|
||||
218163
|
||||
406386
|
||||
837815
|
||||
1885188
|
||||
4400242
|
||||
10425896
|
||||
24901290
|
||||
59739826
|
||||
-596.72666527 -596.59290223
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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||||
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||||
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|
||||
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||||
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|
||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
-597.23304759 0.00006276 -597.09953664 0.00005694
|
38
Data/CClF_1_AVTZ.dat
Normal file
38
Data/CClF_1_AVTZ.dat
Normal file
@ -0,0 +1,38 @@
|
||||
2
|
||||
12
|
||||
2269
|
||||
5483
|
||||
13241
|
||||
31970
|
||||
77188
|
||||
186354
|
||||
449904
|
||||
1086286
|
||||
2622560
|
||||
6331383
|
||||
15284579
|
||||
36896003
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
-597.41369713 0.00011753 -597.28232799 0.00011404
|
32
Data/CF2_13_AVDZ.dat
Normal file
32
Data/CF2_13_AVDZ.dat
Normal file
@ -0,0 +1,32 @@
|
||||
4
|
||||
10
|
||||
1027
|
||||
3094
|
||||
9286
|
||||
27859
|
||||
83582
|
||||
250772
|
||||
750805
|
||||
2251261
|
||||
6750786
|
||||
20229964
|
||||
-236.69131587 -236.61915027 -236.50025836 -236.36643946
|
||||
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|
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|
||||
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|
||||
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|
||||
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|
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|
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|
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|
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|
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
29
Data/CF2_13_AVTZ.dat
Normal file
29
Data/CF2_13_AVTZ.dat
Normal file
@ -0,0 +1,29 @@
|
||||
4
|
||||
9
|
||||
2269
|
||||
6807
|
||||
20424
|
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61273
|
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183821
|
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551470
|
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1654585
|
||||
4961306
|
||||
14798430
|
||||
-236.75961707 -236.68549733 -236.56652632 -236.43471482
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
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|
||||
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|
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|
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|
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|
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|
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|
||||
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|
||||
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|
||||
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|
23
Data/CH_2_AVDZ.dat
Normal file
23
Data/CH_2_AVDZ.dat
Normal file
@ -0,0 +1,23 @@
|
||||
8
|
||||
7
|
||||
199
|
||||
760
|
||||
2912
|
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11147
|
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42508
|
||||
160010
|
||||
577472
|
||||
-38.28101384 -38.27692508 -38.17390799 -38.15317092 -38.14655578 -38.00948694 -37.96839435 -37.94939735
|
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|
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|
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|
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|
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|
||||
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|
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|
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|
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|
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|
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|
||||
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|
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|
26
Data/CH_2_AVQZ.dat
Normal file
26
Data/CH_2_AVQZ.dat
Normal file
@ -0,0 +1,26 @@
|
||||
8
|
||||
8
|
||||
857
|
||||
3244
|
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12397
|
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47172
|
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163568
|
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521580
|
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1726448
|
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5899737
|
||||
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|
||||
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|
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|
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|
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|
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|
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|
||||
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|
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|
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|
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|
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|
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|
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|
||||
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|
||||
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|
26
Data/CH_2_AVTZ.dat
Normal file
26
Data/CH_2_AVTZ.dat
Normal file
@ -0,0 +1,26 @@
|
||||
8
|
||||
8
|
||||
458
|
||||
1585
|
||||
3523
|
||||
11308
|
||||
33699
|
||||
102889
|
||||
319704
|
||||
913839
|
||||
-38.28806398 -38.28049183 -38.18541677 -38.16329615 -38.15349353 -38.02939456 -37.97790456 -37.97223655
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
-38.41334888 -38.41319880 -38.30641358 -38.30633492 -38.29225854 -38.26699636 -38.17456870 -38.14171857
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
26
Data/CH_2_PopleDZ.dat
Normal file
26
Data/CH_2_PopleDZ.dat
Normal file
@ -0,0 +1,26 @@
|
||||
8
|
||||
8
|
||||
115
|
||||
393
|
||||
1152
|
||||
2876
|
||||
8617
|
||||
25780
|
||||
66316
|
||||
127513
|
||||
-38.27333445 -38.26638062 -38.16762632 -38.14407497 -38.13664207 -38.00863050 -37.95306634 -37.95172890
|
||||
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|
||||
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|
||||
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|
||||
-38.36626959 -38.36582067 -38.25471640 -38.25316556 -38.24180704 -38.21663094 -38.12726087 -38.07575398
|
||||
-38.36789031 -38.36737014 -38.25566544 -38.25551050 -38.24431741 -38.21732181 -38.12851227 -38.08655482
|
||||
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|
||||
-38.36799172 -38.36798377 -38.25595946 -38.25595940 -38.24485253 -38.21750596 -38.12884041 -38.08680031
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
32
Data/F2CO_13_AVDZ.dat
Normal file
32
Data/F2CO_13_AVDZ.dat
Normal file
@ -0,0 +1,32 @@
|
||||
4
|
||||
10
|
||||
1825
|
||||
5492
|
||||
16476
|
||||
49443
|
||||
148270
|
||||
366920
|
||||
1099422
|
||||
3287971
|
||||
9843561
|
||||
29481607
|
||||
-311.66493200 -311.42029569 -311.41826984 -311.40098095
|
||||
-311.85095852 -311.67872183 -311.66918168 -311.56716891
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
-312.29578076 -312.04310210 -312.03256185 -312.01924906
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
-312.39911000 0.00013819 -312.13915072 0.00012869 -312.12963277 0.00012968 -312.11733208 0.00012943
|
29
Data/F2CO_13_AVTZ.dat
Normal file
29
Data/F2CO_13_AVTZ.dat
Normal file
@ -0,0 +1,29 @@
|
||||
4
|
||||
9
|
||||
4033
|
||||
12105
|
||||
36311
|
||||
108873
|
||||
326233
|
||||
861070
|
||||
2573812
|
||||
7175801
|
||||
20577009
|
||||
-311.74852684 -311.50231156 -311.50125314 -311.48052653
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
-312.66222626 0.00022390 -312.39997644 0.00021196 -312.39126071 0.00021310 -312.37759634 0.00020703
|
41
Data/F2CO_1_AVDZ.dat
Normal file
41
Data/F2CO_1_AVDZ.dat
Normal file
@ -0,0 +1,41 @@
|
||||
2
|
||||
13
|
||||
1825
|
||||
4408
|
||||
10645
|
||||
25705
|
||||
62067
|
||||
149846
|
||||
361772
|
||||
871397
|
||||
2103715
|
||||
5078698
|
||||
12260755
|
||||
29598306
|
||||
71446746
|
||||
-311.65950193 -311.39003497
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
-312.39911592 0.00012329 -312.12893901 0.00012774
|
||||
-312.39943623 0.00011422 -312.12970576 0.00010497
|
35
Data/F2CO_1_AVTZ.dat
Normal file
35
Data/F2CO_1_AVTZ.dat
Normal file
@ -0,0 +1,35 @@
|
||||
2
|
||||
11
|
||||
4033
|
||||
9748
|
||||
23548
|
||||
56854
|
||||
137258
|
||||
331379
|
||||
800021
|
||||
1931422
|
||||
4657271
|
||||
11243786
|
||||
27142852
|
||||
-311.74496585 -311.47222226
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
-312.66055868 0.00020816 -312.39037572 0.00020717
|
||||
-312.66142185 0.00018946 -312.39112981 0.00018949
|
44
Data/HCCl_1_AVDZ.dat
Normal file
44
Data/HCCl_1_AVDZ.dat
Normal file
@ -0,0 +1,44 @@
|
||||
2
|
||||
14
|
||||
565
|
||||
1365
|
||||
2546
|
||||
4326
|
||||
7053
|
||||
16917
|
||||
40395
|
||||
95500
|
||||
223853
|
||||
527605
|
||||
1246844
|
||||
2958257
|
||||
7040813
|
||||
16773454
|
||||
-497.83246507 -497.75692750
|
||||
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|
||||
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|
||||
-498.01240954 -497.94974143
|
||||
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|
||||
-498.07960716 -497.99958968
|
||||
-498.09939207 -498.01718221
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
-498.13819588 0.00001899 -498.06363036 0.00001950
|
41
Data/HCCl_1_AVTZ.dat
Normal file
41
Data/HCCl_1_AVTZ.dat
Normal file
@ -0,0 +1,41 @@
|
||||
2
|
||||
13
|
||||
1285
|
||||
3104
|
||||
7498
|
||||
18105
|
||||
43710
|
||||
105543
|
||||
254800
|
||||
615156
|
||||
1485078
|
||||
3585154
|
||||
8654875
|
||||
20867706
|
||||
50299013
|
||||
-497.85519111 -497.78034485
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
-498.18871328 -498.11589717
|
||||
-498.19717874 -498.12544221
|
||||
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|
||||
-498.21054562 -498.13616909
|
||||
-498.21352857 -498.13959955
|
||||
-498.21618852 -498.14373860
|
||||
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|
||||
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|
||||
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|
||||
-498.24909432 0.00000000 -498.17650536 0.00004392
|
||||
-498.24391562 0.00000261 -498.17196289 0.00012175
|
||||
-498.24090789 0.00004769 -498.16905411 0.00009746
|
||||
-498.23952272 0.00010509 -498.16753418 0.00007181
|
||||
-498.23865600 0.00007075 -498.16634933 0.00007260
|
||||
-498.23821757 0.00006942 -498.16591783 0.00005875
|
||||
-498.23832866 0.00004579 -498.16569149 0.00005338
|
||||
-498.23856976 0.00004406 -498.16577577 0.00004769
|
||||
-498.23856283 0.00004053 -498.16579963 0.00004899
|
||||
-498.23850941 0.00003895 -498.16575815 0.00004220
|
||||
-498.23864643 0.00003575 -498.16591880 0.00003291
|
41
Data/HCF_1_AVDZ.dat
Normal file
41
Data/HCF_1_AVDZ.dat
Normal file
@ -0,0 +1,41 @@
|
||||
2
|
||||
13
|
||||
565
|
||||
1368
|
||||
3307
|
||||
7989
|
||||
19303
|
||||
46614
|
||||
112542
|
||||
271703
|
||||
655874
|
||||
1583330
|
||||
3821583
|
||||
9223242
|
||||
22240342
|
||||
-137.77587718 -137.68299801
|
||||
-137.91872014 -137.81519541
|
||||
-137.97454854 -137.88816809
|
||||
-138.02081026 -137.93879438
|
||||
-138.06298257 -137.97281399
|
||||
-138.08836328 -137.99189426
|
||||
-138.09927809 -138.00181161
|
||||
-138.10481191 -138.00877152
|
||||
-138.10757262 -138.01385322
|
||||
-138.11018156 -138.01799449
|
||||
-138.11376354 -138.02004048
|
||||
-138.11541455 -138.02171554
|
||||
-138.11694008 -138.02384938
|
||||
-138.24734003 0.00000000 -138.16480003 0.00000000
|
||||
-138.15893912 0.00000000 -138.07051120 0.00000000
|
||||
-138.14042575 0.00000000 -138.04766870 0.00000415
|
||||
-138.13287390 0.00000000 -138.03923730 0.00011170
|
||||
-138.12827253 0.00000049 -138.03571835 0.00004188
|
||||
-138.12701110 0.00004680 -138.03420338 0.00004977
|
||||
-138.12701597 0.00004087 -138.03397567 0.00005684
|
||||
-138.12702582 0.00003489 -138.03384091 0.00003936
|
||||
-138.12694991 0.00002663 -138.03359328 0.00002083
|
||||
-138.12685832 0.00002054 -138.03348755 0.00001257
|
||||
-138.12672301 0.00001187 -138.03343982 0.00001745
|
||||
-138.12661898 0.00001559 -138.03326075 0.00001800
|
||||
-138.12654598 0.00001907 -138.03308814 0.00001835
|
41
Data/HCF_1_AVTZ.dat
Normal file
41
Data/HCF_1_AVTZ.dat
Normal file
@ -0,0 +1,41 @@
|
||||
2
|
||||
13
|
||||
1285
|
||||
3107
|
||||
7502
|
||||
18112
|
||||
43737
|
||||
105594
|
||||
254923
|
||||
615441
|
||||
1485763
|
||||
3586656
|
||||
8658242
|
||||
20897926
|
||||
50414941
|
||||
-137.81362429 -137.72045868
|
||||
-137.99780707 -137.90758608
|
||||
-138.06835870 -137.97962210
|
||||
-138.11977738 -138.02953230
|
||||
-138.15815816 -138.06628642
|
||||
-138.18436641 -138.09002896
|
||||
-138.19943986 -138.10497817
|
||||
-138.20813967 -138.11466106
|
||||
-138.21427042 -138.12072860
|
||||
-138.21865281 -138.12467058
|
||||
-138.22104948 -138.12814529
|
||||
-138.22337957 -138.13227793
|
||||
-138.22663305 -138.13710228
|
||||
-138.41682278 0.00000000 -138.33627012 0.00000000
|
||||
-138.29167264 0.00000000 -138.19980466 0.00003721
|
||||
-138.27138952 0.00000000 -138.17917075 0.00003683
|
||||
-138.25978410 0.00000047 -138.16710914 0.00011330
|
||||
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|
||||
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|
||||
-138.24473345 0.00007467 -138.15293502 0.00007869
|
||||
-138.24406716 0.00005704 -138.15178006 0.00005047
|
||||
-138.24366276 0.00004128 -138.15153587 0.00003649
|
||||
-138.24331617 0.00003243 -138.15130613 0.00004114
|
||||
-138.24325965 0.00003340 -138.15090738 0.00004149
|
||||
-138.24289237 0.00003366 -138.15045169 0.00003435
|
||||
-138.24250525 0.00002934 -138.15013107 0.00002562
|
38
Data/HCO_2_AVDZ.dat
Normal file
38
Data/HCO_2_AVDZ.dat
Normal file
@ -0,0 +1,38 @@
|
||||
3
|
||||
12
|
||||
758
|
||||
2076
|
||||
5673
|
||||
15483
|
||||
42199
|
||||
97208
|
||||
239584
|
||||
622440
|
||||
1655513
|
||||
4442928
|
||||
11997075
|
||||
29436767
|
||||
-113.27512389 -113.17972133 -113.06950971
|
||||
-113.41908606 -113.33216258 -113.16567166
|
||||
-113.48304764 -113.41014256 -113.22033266
|
||||
-113.52922708 -113.45392595 -113.28087519
|
||||
-113.55765544 -113.47430041 -113.31979255
|
||||
-113.56701763 -113.48037894 -113.33553637
|
||||
-113.57531776 -113.49075253 -113.34483559
|
||||
-113.58145862 -113.50039196 -113.35099396
|
||||
-113.58567778 -113.50672858 -113.35523351
|
||||
-113.58922479 -113.50964945 -113.35952335
|
||||
-113.59231971 -113.51197231 -113.36291036
|
||||
-113.59708743 -113.51848841 -113.36962854
|
||||
-113.73583486 0.00000000 -113.67647260 0.00000000 -113.46283342 0.00000000
|
||||
-113.63183961 0.00000111 -113.55524393 0.00000000 -113.40457645 0.00000167
|
||||
-113.61347979 0.00003551 -113.53335797 0.00003188 -113.38707062 0.00004132
|
||||
-113.60649101 0.00004587 -113.52772134 0.00002096 -113.37472791 0.00005398
|
||||
-113.60399878 0.00005726 -113.52593188 0.00006869 -113.37225080 0.00006420
|
||||
-113.60304955 0.00004713 -113.52540452 0.00006418 -113.37234091 0.00005009
|
||||
-113.60232165 0.00003958 -113.52468497 0.00004861 -113.37261838 0.00004956
|
||||
-113.60207981 0.00003152 -113.52390936 0.00003461 -113.37321291 0.00003722
|
||||
-113.60190109 0.00002069 -113.52356103 0.00002344 -113.37336391 0.00002947
|
||||
-113.60172164 0.00002171 -113.52355689 0.00002393 -113.37362385 0.00002424
|
||||
-113.60144629 0.00001747 -113.52343827 0.00002103 -113.37365752 0.00002152
|
||||
-113.60126227 0.00000833 -113.52325965 0.00000954 -113.37841138 0.00001742
|
59
Data/HCO_2_AVDZ_A1.dat
Normal file
59
Data/HCO_2_AVDZ_A1.dat
Normal file
@ -0,0 +1,59 @@
|
||||
2
|
||||
19
|
||||
5
|
||||
5
|
||||
13
|
||||
39
|
||||
101
|
||||
245
|
||||
594
|
||||
1437
|
||||
3473
|
||||
8349
|
||||
20102
|
||||
48272
|
||||
116002
|
||||
278508
|
||||
668172
|
||||
1605111
|
||||
3839034
|
||||
9042119
|
||||
18074696
|
||||
-113.25291851 26.49120716
|
||||
-113.29175470 -112.62725096
|
||||
-113.30453226 -112.99194354
|
||||
-113.32618776 -113.07018262
|
||||
-113.35842156 -113.08073688
|
||||
-113.38974832 -113.10087525
|
||||
-113.41010933 -113.15746557
|
||||
-113.41963620 -113.21799994
|
||||
-113.45292019 -113.26342695
|
||||
-113.52416701 -113.29129746
|
||||
-113.56012669 -113.30556406
|
||||
-113.57281163 -113.32384703
|
||||
-113.57837355 -113.34061343
|
||||
-113.58153156 -113.34865252
|
||||
-113.58489115 -113.35442448
|
||||
-113.58842413 -113.35889236
|
||||
-113.59079195 -113.36153317
|
||||
-113.59348121 -113.36436985
|
||||
-113.59767632 -113.37074297
|
||||
-113.77704599 0.00000000 26.49120716 0.00000000
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
-113.63450595 0.00000000 -113.40614618 0.00000000
|
||||
-113.62938393 0.00000119 -113.38482977 0.00000141
|
||||
-113.61841828 0.00000276 -113.37620427 0.00003455
|
||||
-113.60676055 0.00002211 -113.37388114 0.00003889
|
||||
-113.60347596 0.00005203 -113.37335810 0.00007045
|
||||
-113.60279821 0.00004629 -113.37249010 0.00008376
|
||||
-113.60239815 0.00004134 -113.37262727 0.00005306
|
||||
-113.60219315 0.00002734 -113.37294570 0.00003783
|
||||
-113.60190038 0.00002174 -113.37337223 0.00002953
|
||||
-113.60163856 0.00002123 -113.37361387 0.00002610
|
||||
-113.60148141 0.00001858 -113.37363335 0.00002258
|
||||
-113.60136015 0.00001571 -113.37367765 0.00001855
|
||||
-113.60123219 0.00000710 -113.37949422 0.00001742
|
35
Data/HCO_2_AVTZ.dat
Normal file
35
Data/HCO_2_AVTZ.dat
Normal file
@ -0,0 +1,35 @@
|
||||
3
|
||||
11
|
||||
1718
|
||||
4694
|
||||
12818
|
||||
34977
|
||||
77727
|
||||
179627
|
||||
440998
|
||||
1190786
|
||||
3222747
|
||||
8681697
|
||||
23286280
|
||||
-113.30314689 -113.20671516 -113.09702521
|
||||
-113.48958418 -113.40332285 -113.24290998
|
||||
-113.56132102 -113.48050923 -113.30448147
|
||||
-113.60327906 -113.52772949 -113.35684303
|
||||
-113.62335169 -113.54746767 -113.38614190
|
||||
-113.63991807 -113.55787453 -113.40963235
|
||||
-113.65384358 -113.57023178 -113.42392745
|
||||
-113.66429279 -113.58296301 -113.43282996
|
||||
-113.67005964 -113.58970286 -113.43895535
|
||||
-113.67468670 -113.59435630 -113.44401201
|
||||
-113.67954007 -113.59961264 -113.44955647
|
||||
-113.86934461 0.00000000 -113.81774582 0.00000000 -113.59548809 0.00000549
|
||||
-113.73941397 0.00000285 -113.66355938 0.00000714 -113.50749629 0.00003203
|
||||
-113.71929798 0.00004132 -113.64036726 0.00007694 -113.49004131 0.00014355
|
||||
-113.70946998 0.00015402 -113.63046975 0.00015645 -113.47787217 0.00012207
|
||||
-113.70480030 0.00011667 -113.62622322 0.00010023 -113.47217500 0.00013636
|
||||
-113.70085635 0.00009406 -113.62430812 0.00011015 -113.46852678 0.00009461
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
-113.69499271 0.00003074 -113.61779093 0.00003561 -113.46736567 0.00003486
|
56
Data/HCO_2_AVTZ_A1.dat
Normal file
56
Data/HCO_2_AVTZ_A1.dat
Normal file
@ -0,0 +1,56 @@
|
||||
2
|
||||
18
|
||||
5
|
||||
5
|
||||
13
|
||||
40
|
||||
101
|
||||
253
|
||||
618
|
||||
1493
|
||||
3597
|
||||
8680
|
||||
20897
|
||||
50261
|
||||
120462
|
||||
288756
|
||||
691078
|
||||
1656518
|
||||
3953978
|
||||
9327345
|
||||
-113.27940523 26.49120716
|
||||
-113.31849622 -112.65305224
|
||||
-113.33045209 -113.01341793
|
||||
-113.35490634 -113.09711125
|
||||
-113.38412369 -113.10453116
|
||||
-113.42107257 -113.12420697
|
||||
-113.44899608 -113.18244785
|
||||
-113.45776286 -113.25238239
|
||||
-113.48442121 -113.30496003
|
||||
-113.55734645 -113.34077947
|
||||
-113.61458479 -113.35671102
|
||||
-113.64087264 -113.37393018
|
||||
-113.65245069 -113.40698558
|
||||
-113.65760236 -113.42411494
|
||||
-113.66247633 -113.43342268
|
||||
-113.66902926 -113.43980132
|
||||
-113.67420724 -113.44489683
|
||||
-113.67931362 -113.44998373
|
||||
-113.91387887 0.00000000 26.49120716 0.00000000
|
||||
-113.85327217 0.00000000 -113.25002877 0.00000000
|
||||
-113.83062142 0.00000000 -113.55867028 0.00000000
|
||||
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|
||||
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|
||||
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|
||||
-113.75303200 0.00000000 -113.53428854 0.00000000
|
||||
-113.74743999 0.00003669 -113.50346186 0.00001276
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
-113.69565982 0.00004002 -113.46760270 0.00004269
|
||||
-113.69498379 0.00003083 -113.46736917 0.00003353
|
44
Data/HCO_2_PopleDZ.dat
Normal file
44
Data/HCO_2_PopleDZ.dat
Normal file
@ -0,0 +1,44 @@
|
||||
3
|
||||
14
|
||||
486
|
||||
1282
|
||||
2864
|
||||
5790
|
||||
11678
|
||||
24881
|
||||
56614
|
||||
135156
|
||||
335565
|
||||
881550
|
||||
2350848
|
||||
5910117
|
||||
14425620
|
||||
34504071
|
||||
-113.25871414 -113.15955187 -113.05302530
|
||||
-113.38559071 -113.28992092 -113.14324811
|
||||
-113.43831612 -113.35240365 -113.16851579
|
||||
-113.46667758 -113.39486657 -113.21052004
|
||||
-113.48921880 -113.41782639 -113.25158434
|
||||
-113.51285981 -113.42528415 -113.28391058
|
||||
-113.52849995 -113.43591509 -113.29856031
|
||||
-113.53882369 -113.45226822 -113.30645434
|
||||
-113.54291636 -113.46023272 -113.31062482
|
||||
-113.54588123 -113.46508233 -113.31428267
|
||||
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|
||||
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|
||||
-113.55533147 -113.47507111 -113.34220131
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
-113.56132048 0.00007898 -113.48205730 0.00005690 -113.32881192 0.00004743
|
||||
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|
||||
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|
||||
-113.56017554 0.00002526 -113.47986232 0.00002707 -113.33172139 0.00003363
|
||||
-113.56006952 0.00001878 -113.47966550 0.00001818 -113.33258318 0.00003014
|
||||
-113.55982946 0.00001890 -113.47966489 0.00002213 -113.33392193 0.00002715
|
||||
-113.55974137 0.00001189 -113.47965270 0.00001158 -113.34560109 0.00003232
|
||||
-113.55970594 0.00000872 -113.47966567 0.00000917 -113.35673088 0.00002893
|
||||
-113.55969873 0.00000660 -113.47967626 0.00000784 -113.35814679 0.00001974
|
62
Data/HCO_2_PopleDZ_A1.dat
Normal file
62
Data/HCO_2_PopleDZ_A1.dat
Normal file
@ -0,0 +1,62 @@
|
||||
2
|
||||
20
|
||||
5
|
||||
5
|
||||
13
|
||||
36
|
||||
92
|
||||
225
|
||||
546
|
||||
1319
|
||||
3192
|
||||
7697
|
||||
18501
|
||||
44480
|
||||
106688
|
||||
256299
|
||||
616137
|
||||
1479738
|
||||
3540850
|
||||
7353963
|
||||
15263171
|
||||
30498074
|
||||
-113.23763120 26.49120716
|
||||
-113.27776658 -112.60864528
|
||||
-113.29122418 -112.97494143
|
||||
-113.31073817 -112.97658835
|
||||
-113.33947050 -113.06274857
|
||||
-113.36946682 -113.08223572
|
||||
-113.40565117 -113.11051886
|
||||
-113.41915533 -113.18792268
|
||||
-113.43273908 -113.23650448
|
||||
-113.47361370 -113.26688910
|
||||
-113.52135253 -113.28454632
|
||||
-113.53737657 -113.29310827
|
||||
-113.54344070 -113.30316955
|
||||
-113.54656267 -113.31171857
|
||||
-113.54900363 -113.31745197
|
||||
-113.55134844 -113.32180346
|
||||
-113.55286404 -113.32394381
|
||||
-113.55569320 -113.33732733
|
||||
-113.55656074 -113.34779874
|
||||
-113.55718021 -113.35155628
|
||||
-113.71367525 0.00000000 26.49120716 0.00000000
|
||||
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|
||||
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|
||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
-113.56081938 0.00006585 -113.32901163 0.00003015
|
||||
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|
||||
-113.56016366 0.00002518 -113.33009803 0.00004773
|
||||
-113.56000240 0.00002131 -113.33135641 0.00003114
|
||||
-113.55991565 0.00001360 -113.33252132 0.00002171
|
||||
-113.55982419 0.00001207 -113.33333899 0.00001659
|
||||
-113.55971119 0.00001284 -113.33383523 0.00001969
|
||||
-113.55966188 0.00000776 -113.35438952 0.00003336
|
||||
-113.55966450 0.00000619 -113.35799372 0.00002031
|
||||
-113.55965397 0.00000494 -113.35845036 0.00001378
|
41
Data/HOC_2_AVDZ.dat
Normal file
41
Data/HOC_2_AVDZ.dat
Normal file
@ -0,0 +1,41 @@
|
||||
2
|
||||
13
|
||||
758
|
||||
1835
|
||||
4431
|
||||
10699
|
||||
25837
|
||||
62384
|
||||
150613
|
||||
363560
|
||||
877728
|
||||
2118849
|
||||
5114414
|
||||
12332859
|
||||
29681680
|
||||
-113.21841750 -113.19346668
|
||||
-113.38318256 -113.35320735
|
||||
-113.44526920 -113.40981096
|
||||
-113.48008560 -113.44284613
|
||||
-113.49926203 -113.46317701
|
||||
-113.50905357 -113.47485605
|
||||
-113.51522065 -113.48152728
|
||||
-113.52009871 -113.48607833
|
||||
-113.52389336 -113.48918362
|
||||
-113.52642400 -113.49117083
|
||||
-113.52769594 -113.49245502
|
||||
-113.53277700 -113.49732879
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
-113.53825144 0.00003656 -113.50308187 0.00003519
|
||||
-113.53805561 0.00002719 -113.50294091 0.00002558
|
||||
-113.53793906 0.00001716 -113.50284515 0.00002020
|
||||
-113.53789560 0.00001650 -113.50281866 0.00001466
|
||||
-113.53778569 0.00001978 -113.50278106 0.00002048
|
||||
-113.53771548 0.00000984 -113.50262223 0.00001055
|
||||
-113.53774675 0.00000645 -113.50264165 0.00000670
|
38
Data/HOC_2_AVTZ.dat
Normal file
38
Data/HOC_2_AVTZ.dat
Normal file
@ -0,0 +1,38 @@
|
||||
2
|
||||
12
|
||||
1718
|
||||
4148
|
||||
10015
|
||||
24181
|
||||
58380
|
||||
140962
|
||||
340313
|
||||
821594
|
||||
1983463
|
||||
4788248
|
||||
11558150
|
||||
27895641
|
||||
-113.25109610 -113.21367619
|
||||
-113.44859574 -113.41730220
|
||||
-113.51241567 -113.48262656
|
||||
-113.55128020 -113.52026165
|
||||
-113.57412289 -113.54106641
|
||||
-113.58925563 -113.55432586
|
||||
-113.59813986 -113.56361792
|
||||
-113.60427479 -113.57001608
|
||||
-113.60776059 -113.57435599
|
||||
-113.61023890 -113.57672161
|
||||
-113.61292209 -113.57950918
|
||||
-113.61619886 -113.58306665
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
-113.63375478 0.00009467 -113.60035474 0.00009718
|
||||
-113.63184401 0.00007218 -113.59845905 0.00007246
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
-113.62962487 0.00003226 -113.59585652 0.00002892
|
||||
-113.62928807 0.00002474 -113.59548383 0.00002365
|
41
Data/HOC_2_PopleDZ.dat
Normal file
41
Data/HOC_2_PopleDZ.dat
Normal file
@ -0,0 +1,41 @@
|
||||
2
|
||||
13
|
||||
486
|
||||
1183
|
||||
2858
|
||||
6900
|
||||
16666
|
||||
40237
|
||||
78849
|
||||
169903
|
||||
392084
|
||||
928998
|
||||
2223255
|
||||
5299979
|
||||
12692774
|
||||
-113.19733548 -113.17140271
|
||||
-113.34938277 -113.30964555
|
||||
-113.40433273 -113.36861372
|
||||
-113.43814058 -113.40256946
|
||||
-113.45790018 -113.42199789
|
||||
-113.46750601 -113.43210441
|
||||
-113.47233022 -113.43633159
|
||||
-113.47631408 -113.43960132
|
||||
-113.47947780 -113.44242280
|
||||
-113.48173904 -113.44524353
|
||||
-113.48332298 -113.44692833
|
||||
-113.48642637 -113.45034436
|
||||
-113.48768155 -113.45159367
|
||||
-113.58013765 0.00000000 -113.53566718 0.00000000
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
-113.49045158 0.00001926 -113.45424192 0.00002004
|
||||
-113.49033930 0.00002338 -113.45415796 0.00002465
|
||||
-113.49024374 0.00001576 -113.45404371 0.00001414
|
||||
-113.49020019 0.00001071 -113.45394946 0.00001145
|
||||
-113.49014124 0.00001352 -113.45393285 0.00001234
|
||||
-113.49012729 0.00000736 -113.45386040 0.00000663
|
||||
-113.49014091 0.00000478 -113.45386623 0.00000454
|
41
Data/HPC_13_AVDZ.dat
Normal file
41
Data/HPC_13_AVDZ.dat
Normal file
@ -0,0 +1,41 @@
|
||||
4
|
||||
13
|
||||
481
|
||||
1055
|
||||
2500
|
||||
5792
|
||||
14244
|
||||
32916
|
||||
79825
|
||||
192548
|
||||
482613
|
||||
1104721
|
||||
2543391
|
||||
6060872
|
||||
14068887
|
||||
-379.13018777 -378.98451403 -378.97174721 -378.97174709
|
||||
-379.23769055 -379.10404690 -379.10268776 -379.07710142
|
||||
-379.29724466 -379.16354696 -379.14448702 -379.12810164
|
||||
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|
||||
-379.37089282 -379.24362914 -379.21215560 -379.19559850
|
||||
-379.37972163 -379.25581964 -379.22685641 -379.22415913
|
||||
-379.39203259 -379.27118711 -379.24024985 -379.22700545
|
||||
-379.39980614 -379.27248589 -379.24357176 -379.24120003
|
||||
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|
||||
-379.41308838 -379.28313577 -379.25176391 -379.25126912
|
||||
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|
||||
-379.41704980 -379.28860857 -379.25742282 -379.25635040
|
||||
-379.41778363 -379.28940611 -379.25826495 -379.25818512
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
-379.42032800 0.00001088 -379.29180683 0.00001261 -379.26075231 0.00001129 -379.26077461 0.00001423
|
||||
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|
||||
-379.42029383 0.00000463 -379.29187960 0.00000490 -379.26078887 0.00000501 -379.26079351 0.00000518
|
35
Data/HPC_13_AVTZ.dat
Normal file
35
Data/HPC_13_AVTZ.dat
Normal file
@ -0,0 +1,35 @@
|
||||
4
|
||||
11
|
||||
1081
|
||||
2298
|
||||
5425
|
||||
13358
|
||||
33745
|
||||
95370
|
||||
273351
|
||||
790011
|
||||
2283702
|
||||
6680149
|
||||
18865677
|
||||
-379.15202944 -379.06573847 -379.03977811 -379.03977610
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
-379.50244065 0.00001308 -379.37232418 0.00016427 -379.34694101 0.00013495 -379.34631457 0.00006441
|
||||
-379.49785835 0.00004887 -379.36773728 0.00005013 -379.34092046 0.00008319 -379.34557795 0.00005662
|
||||
-379.49588331 0.00005123 -379.36708514 0.00010287 -379.33926275 0.00006881 -379.34007890 0.00006748
|
||||
-379.49325057 0.00004304 -379.36455697 0.00004117 -379.33739013 0.00005339 -379.33898693 0.00004942
|
||||
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|
||||
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|
||||
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|
||||
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|
44
Data/HPC_1_AVDZ.dat
Normal file
44
Data/HPC_1_AVDZ.dat
Normal file
@ -0,0 +1,44 @@
|
||||
4
|
||||
14
|
||||
481
|
||||
873
|
||||
1896
|
||||
3854
|
||||
8999
|
||||
20615
|
||||
46420
|
||||
112698
|
||||
265080
|
||||
639819
|
||||
1452173
|
||||
3604603
|
||||
8172103
|
||||
18364089
|
||||
-379.13116279 -378.98533078 -378.97306011 -378.97306010
|
||||
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|
||||
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|
||||
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|
||||
-379.35718362 -379.16097588 -379.15646949 -379.14954420
|
||||
-379.36299623 -379.19570972 -379.18473790 -379.16801548
|
||||
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|
||||
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|
||||
-379.40601215 -379.21648152 -379.21061480 -379.20600689
|
||||
-379.41026945 -379.22338285 -379.21358321 -379.21174332
|
||||
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|
||||
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|
||||
-379.41654842 -379.23186004 -379.22145613 -379.22127769
|
||||
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|
||||
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|
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|
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
-379.42030541 0.00001252 -379.23499449 0.00001758 -379.22460515 0.00001342 -379.22466050 0.00001834
|
||||
-379.42035648 0.00001221 -379.23495641 0.00000894 -379.22460079 0.00000862 -379.22461533 0.00001202
|
||||
-379.42031156 0.00000742 -379.23495013 0.00000616 -379.22462296 0.00000608 -379.22461427 0.00000644
|
||||
-379.42030568 0.00000390 -379.23496153 0.00000445 -379.22462165 0.00000369 -379.22463187 0.00000464
|
38
Data/HPC_1_AVTZ.dat
Normal file
38
Data/HPC_1_AVTZ.dat
Normal file
@ -0,0 +1,38 @@
|
||||
4
|
||||
12
|
||||
1081
|
||||
2010
|
||||
4354
|
||||
9964
|
||||
23023
|
||||
57692
|
||||
162378
|
||||
473285
|
||||
1381645
|
||||
4039459
|
||||
11690804
|
||||
32589045
|
||||
-379.15294259 -379.00908736 -378.99735355 -378.99735261
|
||||
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|
||||
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|
||||
-379.38060551 -379.20295860 -379.18992394 -379.18211268
|
||||
-379.41546791 -379.22941545 -379.22312486 -379.21685050
|
||||
-379.43272087 -379.26256470 -379.25160846 -379.23679894
|
||||
-379.45032792 -379.27328140 -379.26631147 -379.26150792
|
||||
-379.46024812 -379.28647884 -379.27553301 -379.27039445
|
||||
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|
||||
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|
||||
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|
||||
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||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
-379.49170222 0.00001614 -379.31397474 0.00001826 -379.30253165 0.00001776 -379.30252601 0.00001909
|
41
Data/HPO_1_AVDZ.dat
Normal file
41
Data/HPO_1_AVDZ.dat
Normal file
@ -0,0 +1,41 @@
|
||||
2
|
||||
13
|
||||
565
|
||||
1366
|
||||
3311
|
||||
8008
|
||||
19348
|
||||
46713
|
||||
112784
|
||||
271466
|
||||
642040
|
||||
1536423
|
||||
3553269
|
||||
8492056
|
||||
20333141
|
||||
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|
||||
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|
||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
-416.50938796 0.00001746 -416.41890023 0.00001431
|
38
Data/HPO_1_AVTZ.dat
Normal file
38
Data/HPO_1_AVTZ.dat
Normal file
@ -0,0 +1,38 @@
|
||||
2
|
||||
12
|
||||
1285
|
||||
3103
|
||||
7496
|
||||
18098
|
||||
43694
|
||||
105487
|
||||
254668
|
||||
614824
|
||||
1484293
|
||||
3583029
|
||||
8648715
|
||||
20869105
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
38
Data/HPS_1_AVDZ.dat
Normal file
38
Data/HPS_1_AVDZ.dat
Normal file
@ -0,0 +1,38 @@
|
||||
2
|
||||
12
|
||||
565
|
||||
1365
|
||||
3296
|
||||
7963
|
||||
19229
|
||||
46487
|
||||
111796
|
||||
259735
|
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621861
|
||||
1460618
|
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3476094
|
||||
8359620
|
||||
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|
||||
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|
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|
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
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|
||||
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|
||||
-739.13922238 0.00002083 -739.08054398 0.00002375
|
32
Data/HPS_1_AVTZ.dat
Normal file
32
Data/HPS_1_AVTZ.dat
Normal file
@ -0,0 +1,32 @@
|
||||
2
|
||||
10
|
||||
1285
|
||||
3104
|
||||
7498
|
||||
18107
|
||||
43715
|
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105543
|
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254809
|
||||
615164
|
||||
1485139
|
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3585256
|
||||
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|
||||
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|
||||
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|
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|
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|
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|
||||
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|
||||
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|
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|
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|
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|
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|
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|
||||
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|
41
Data/HSiF_1_AVDZ.dat
Normal file
41
Data/HSiF_1_AVDZ.dat
Normal file
@ -0,0 +1,41 @@
|
||||
2
|
||||
13
|
||||
565
|
||||
1373
|
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3316
|
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8014
|
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19350
|
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46717
|
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112802
|
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272338
|
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657373
|
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1586508
|
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3828889
|
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9236529
|
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22263742
|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
38
Data/HSiF_1_AVTZ.dat
Normal file
38
Data/HSiF_1_AVTZ.dat
Normal file
@ -0,0 +1,38 @@
|
||||
2
|
||||
12
|
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1285
|
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3118
|
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7528
|
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18179
|
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43892
|
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105984
|
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255869
|
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617697
|
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1491064
|
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3598360
|
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8682807
|
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20896119
|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
86
Data/MCP_1_PopleDZ_4.dat
Normal file
86
Data/MCP_1_PopleDZ_4.dat
Normal file
@ -0,0 +1,86 @@
|
||||
4
|
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21
|
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6
|
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6
|
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14
|
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24
|
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40
|
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63
|
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111
|
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219
|
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467
|
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1093
|
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2416
|
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5866
|
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14565
|
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36972
|
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92953
|
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223808
|
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572407
|
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1674328
|
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4853089
|
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13921484
|
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39192735
|
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|
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|
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|
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|
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|
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|
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|
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|
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||||
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||||
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||||
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|
||||
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|
||||
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||||
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||||
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||||
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||||
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||||
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||||
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|
||||
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|
||||
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|
||||
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|
82
Data/MCP_1_PopleDZ_A1.dat
Normal file
82
Data/MCP_1_PopleDZ_A1.dat
Normal file
@ -0,0 +1,82 @@
|
||||
2
|
||||
20
|
||||
6
|
||||
6
|
||||
15
|
||||
33
|
||||
76
|
||||
169
|
||||
412
|
||||
995
|
||||
2416
|
||||
5848
|
||||
14138
|
||||
34138
|
||||
82268
|
||||
197752
|
||||
473158
|
||||
1122494
|
||||
2644725
|
||||
6190729
|
||||
14267043
|
||||
31721213
|
||||
-153.66629800 96.06069849
|
||||
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|
||||
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|
||||
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|
||||
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||||
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||||
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|
||||
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|
||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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||||
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||||
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||||
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||||
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||||
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|
||||
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|
||||
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||||
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|
||||
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||||
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|
||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
41
Data/NH2_2_AVDZ.dat
Normal file
41
Data/NH2_2_AVDZ.dat
Normal file
@ -0,0 +1,41 @@
|
||||
2
|
||||
13
|
||||
364
|
||||
881
|
||||
2128
|
||||
5138
|
||||
12405
|
||||
29957
|
||||
72289
|
||||
174503
|
||||
420926
|
||||
1012581
|
||||
2411814
|
||||
5151616
|
||||
9779620
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
-55.75233732 0.00000004 -55.67355314 0.00000009
|
29
Data/NH2_2_AVQZ.dat
Normal file
29
Data/NH2_2_AVQZ.dat
Normal file
@ -0,0 +1,29 @@
|
||||
2
|
||||
9
|
||||
1674
|
||||
4044
|
||||
9767
|
||||
23581
|
||||
56935
|
||||
137417
|
||||
331689
|
||||
795108
|
||||
1917928
|
||||
-55.59804344 -55.51376997
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
-55.81392818 0.00000431 -55.73629904 0.00000357
|
35
Data/NH2_2_AVTZ.dat
Normal file
35
Data/NH2_2_AVTZ.dat
Normal file
@ -0,0 +1,35 @@
|
||||
2
|
||||
11
|
||||
874
|
||||
2113
|
||||
5104
|
||||
12329
|
||||
29763
|
||||
71859
|
||||
173481
|
||||
418674
|
||||
1009745
|
||||
2432960
|
||||
5846409
|
||||
-55.59462128 -55.51031636
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
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|
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|
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|
||||
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|
||||
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|
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|
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|
||||
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|
||||
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|
92
Data/NH2_2_PopleDZ.dat
Normal file
92
Data/NH2_2_PopleDZ.dat
Normal file
@ -0,0 +1,92 @@
|
||||
2
|
||||
30
|
||||
174
|
||||
421
|
||||
1019
|
||||
2462
|
||||
5953
|
||||
14373
|
||||
34707
|
||||
83793
|
||||
202035
|
||||
484846
|
||||
1097504
|
||||
2266154
|
||||
3443885
|
||||
3787429
|
||||
4104223
|
||||
4249045
|
||||
4391578
|
||||
4522347
|
||||
4584698
|
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4709374
|
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4756064
|
||||
4796838
|
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4828574
|
||||
4859622
|
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4888595
|
||||
4911304
|
||||
4938764
|
||||
4954781
|
||||
4972826
|
||||
4992769
|
||||
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|
||||
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|
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|
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|
||||
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|
||||
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|
||||
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|
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
||||
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|
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|
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|
||||
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|
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|
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|
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|
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
29
Data/OH_2_AVDZ.dat
Normal file
29
Data/OH_2_AVDZ.dat
Normal file
@ -0,0 +1,29 @@
|
||||
8
|
||||
9
|
||||
274
|
||||
1025
|
||||
2935
|
||||
8290
|
||||
23410
|
||||
65911
|
||||
194998
|
||||
599193
|
||||
1796489
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
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|
||||
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|
||||
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|
||||
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|
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|
||||
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|
||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
29
Data/OH_2_AVQZ.dat
Normal file
29
Data/OH_2_AVQZ.dat
Normal file
@ -0,0 +1,29 @@
|
||||
8
|
||||
9
|
||||
1214
|
||||
3876
|
||||
12840
|
||||
37919
|
||||
115047
|
||||
343518
|
||||
1042808
|
||||
3233968
|
||||
10411352
|
||||
-75.44604734 -75.41829934 -75.25865890 -75.15017446 -75.08516481 -75.05745496 -75.04696662 -75.04336671
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
-75.66630948 0.00001402 -75.66726880 0.00001883 -75.51643577 0.00002134 -75.36923189 0.00001700 -75.30370223 0.00001729 -75.30384760 0.00001917 -75.27191398 0.00001315 -75.25708332 0.00001390
|
||||
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|
||||
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|
||||
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|
26
Data/OH_2_AVTZ.dat
Normal file
26
Data/OH_2_AVTZ.dat
Normal file
@ -0,0 +1,26 @@
|
||||
8
|
||||
8
|
||||
644
|
||||
2333
|
||||
8896
|
||||
33141
|
||||
123896
|
||||
430858
|
||||
1435001
|
||||
4917012
|
||||
-75.42896441 -75.42231286 -75.26898518 -75.08361234 -75.02904128 -74.98503712 -74.98370871 -74.97150368
|
||||
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|
||||
-75.49946676 -75.49363290 -75.35917879 -75.24947760 -75.17615539 -75.14632089 -75.14073245 -75.11771051
|
||||
-75.58735159 -75.58598848 -75.43813666 -75.27743979 -75.20524673 -75.18828334 -75.17022049 -75.15532298
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
-75.64489905 0.00001903 -75.64453257 0.00001650 -75.49315016 0.00001659 -75.34855410 0.00002584 -75.28163699 0.00002917 -75.27939682 0.00004267 -75.24475595 0.00002643 -75.22369802 0.00003172
|
||||
-75.64506520 0.00001509 -75.64467049 0.00001658 -75.49346169 0.00001655 -75.34990970 0.00001199 -75.28312433 0.00001717 -75.28307726 0.00001792 -75.24583472 0.00001492 -75.23141199 0.00002263
|
||||
-75.64508490 0.00001429 -75.64469591 0.00001546 -75.49388552 0.00001444 -75.35036415 0.00000933 -75.28388773 0.00000724 -75.28370023 0.00000982 -75.24629793 0.00000961 -75.23298184 0.00000802
|
32
Data/OH_2_PopleDZ.dat
Normal file
32
Data/OH_2_PopleDZ.dat
Normal file
@ -0,0 +1,32 @@
|
||||
8
|
||||
10
|
||||
154
|
||||
487
|
||||
1397
|
||||
3224
|
||||
8653
|
||||
17932
|
||||
43200
|
||||
120775
|
||||
342689
|
||||
857842
|
||||
-75.23515579 -75.17839646 -75.17759564 -75.17635974 -75.12459792 -75.09890947 -75.06627187 -74.95168448
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
-75.42741231 -75.42740835 -75.37382520 -75.32656995 -75.30451182 -75.30450830 -75.30221502 -75.30221373
|
||||
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|
||||
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|
||||
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|
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|
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|
||||
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|
||||
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|
||||
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|
||||
-75.42741423 0.00000004 -75.42741498 0.00000015 -75.37382892 0.00000008 -75.32657296 0.00000003 -75.30451411 0.00000005 -75.30451524 0.00000014 -75.30222135 0.00000005 -75.30221939 0.00000007
|
||||
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|
41
Data/PH2_2_AVDZ.dat
Normal file
41
Data/PH2_2_AVDZ.dat
Normal file
@ -0,0 +1,41 @@
|
||||
2
|
||||
13
|
||||
364
|
||||
880
|
||||
2131
|
||||
5146
|
||||
12428
|
||||
30009
|
||||
72339
|
||||
174675
|
||||
421616
|
||||
1017167
|
||||
2449064
|
||||
5566361
|
||||
11149456
|
||||
-341.87996001 -341.77188132
|
||||
-341.97350393 -341.87020009
|
||||
-341.99528170 -341.89234881
|
||||
-342.00614844 -341.90292919
|
||||
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|
||||
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|
||||
-342.01565582 -341.91298438
|
||||
-342.01674816 -341.91442994
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
-342.01875770 0.00000008 -341.91625828 0.00000011
|
32
Data/PH2_2_AVQZ.dat
Normal file
32
Data/PH2_2_AVQZ.dat
Normal file
@ -0,0 +1,32 @@
|
||||
2
|
||||
10
|
||||
1674
|
||||
4051
|
||||
9785
|
||||
23629
|
||||
57053
|
||||
137742
|
||||
332559
|
||||
802725
|
||||
1937589
|
||||
4675444
|
||||
-341.89796693 -341.79018378
|
||||
-342.02702895 -341.91794898
|
||||
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|
||||
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|
||||
-342.05948488 -341.95986093
|
||||
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|
||||
-342.06723101 -341.96476925
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
-342.07408134 0.00002143 -341.97205694 0.00002055
|
||||
-342.07305889 0.00001659 -341.97162974 0.00001624
|
||||
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|
||||
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|
||||
-342.07228524 0.00000427 -341.97098104 0.00000515
|
||||
-342.07224633 0.00000348 -341.97083371 0.00000284
|
35
Data/PH2_2_AVTZ.dat
Normal file
35
Data/PH2_2_AVTZ.dat
Normal file
@ -0,0 +1,35 @@
|
||||
2
|
||||
11
|
||||
874
|
||||
2113
|
||||
5108
|
||||
12337
|
||||
29790
|
||||
71920
|
||||
173665
|
||||
419174
|
||||
1011731
|
||||
2441362
|
||||
5886024
|
||||
-341.89398103 -341.78635584
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
-342.06110523 0.00000229 -341.95946741 0.00000306
|
||||
-342.06105279 0.00000111 -341.95943314 0.00000215
|
38
Data/PH2_2_PopleDZ.dat
Normal file
38
Data/PH2_2_PopleDZ.dat
Normal file
@ -0,0 +1,38 @@
|
||||
2
|
||||
12
|
||||
174
|
||||
422
|
||||
1019
|
||||
2463
|
||||
5948
|
||||
14362
|
||||
34671
|
||||
82341
|
||||
191204
|
||||
448285
|
||||
921814
|
||||
1673862
|
||||
-341.85418662 -341.74227117
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
-341.95990548 -341.85377789
|
||||
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|
||||
-341.96117513 -341.85480936
|
||||
-341.96142125 -341.85499149
|
||||
-341.96149065 -341.85507488
|
||||
-341.96149797 -341.85510292
|
||||
-341.97830958 0.00000000 -341.87399775 0.00000000
|
||||
-341.96439664 0.00000000 -341.85729854 0.00000000
|
||||
-341.96134303 0.00000000 -341.85529932 0.00000000
|
||||
-341.96164125 0.00000000 -341.85516086 0.00000000
|
||||
-341.96162994 0.00000000 -341.85516147 0.00000000
|
||||
-341.96158950 0.00000043 -341.85513219 0.00000041
|
||||
-341.96153261 0.00000093 -341.85511600 0.00000027
|
||||
-341.96151606 0.00000058 -341.85511943 0.00000082
|
||||
-341.96150502 0.00000022 -341.85511400 0.00000025
|
||||
-341.96150066 0.00000015 -341.85510899 0.00000016
|
||||
-341.96150001 0.00000002 -341.85510661 0.00000006
|
||||
-341.96150019 0.00000000 -341.85510684 0.00000001
|
32
Data/SiCl2_13_AVDZ.dat
Normal file
32
Data/SiCl2_13_AVDZ.dat
Normal file
@ -0,0 +1,32 @@
|
||||
4
|
||||
10
|
||||
1027
|
||||
3093
|
||||
9291
|
||||
27885
|
||||
83671
|
||||
251055
|
||||
753158
|
||||
2258847
|
||||
6773640
|
||||
20308717
|
||||
-1208.01468126 -1207.94599781 -1207.86191503 -1207.83332290
|
||||
-1208.08881981 -1208.07435650 -1208.00861665 -1207.90197118
|
||||
-1208.19913105 -1208.15446738 -1208.08905360 -1207.98838880
|
||||
-1208.29574436 -1208.20679799 -1208.14185704 -1208.09046475
|
||||
-1208.34986900 -1208.24765214 -1208.18265335 -1208.14962216
|
||||
-1208.36769394 -1208.27169100 -1208.20766608 -1208.17108197
|
||||
-1208.37322029 -1208.28561885 -1208.22376803 -1208.17793149
|
||||
-1208.37635785 -1208.29421045 -1208.23382909 -1208.18066802
|
||||
-1208.38189501 -1208.30154437 -1208.24218948 -1208.18484435
|
||||
-1208.38945396 -1208.30844231 -1208.24971873 -1208.18984370
|
||||
-1208.52816678 0.00000000 -1208.41847241 0.00000000 -1208.39146589 0.00000000 -1208.31164276 0.00000000
|
||||
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|
||||
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|
||||
-1208.42482942 0.00007381 -1208.33486908 0.00016580 -1208.27975411 0.00021294 -1208.22643362 0.00012452
|
||||
-1208.42681148 0.00014463 -1208.33627468 0.00012743 -1208.27976352 0.00012674 -1208.22941195 0.00010761
|
||||
-1208.42845343 0.00006396 -1208.33791055 0.00007637 -1208.28162642 0.00010335 -1208.23153801 0.00010065
|
||||
-1208.42901092 0.00007870 -1208.33923060 0.00006314 -1208.28355403 0.00007189 -1208.23230471 0.00006656
|
||||
-1208.42949156 0.00006825 -1208.34009574 0.00006479 -1208.28477491 0.00007357 -1208.23263530 0.00007678
|
||||
-1208.42999068 0.00006984 -1208.34072280 0.00006679 -1208.28566230 0.00007745 -1208.23298071 0.00006769
|
||||
-1208.43071923 0.00006863 -1208.34130836 0.00006050 -1208.28632564 0.00006934 -1208.23350221 0.00007929
|
29
Data/SiCl2_13_AVTZ.dat
Normal file
29
Data/SiCl2_13_AVTZ.dat
Normal file
@ -0,0 +1,29 @@
|
||||
4
|
||||
9
|
||||
2269
|
||||
6826
|
||||
20481
|
||||
61449
|
||||
184353
|
||||
553064
|
||||
1659206
|
||||
4976342
|
||||
14921008
|
||||
-1208.05670463 -1207.98855936 -1207.90361802 -1207.87754387
|
||||
-1208.18878746 -1208.17321331 -1208.10579753 -1207.98853652
|
||||
-1208.30214242 -1208.26598037 -1208.19918312 -1208.09788675
|
||||
-1208.40996321 -1208.32259378 -1208.25693595 -1208.20441715
|
||||
-1208.47060652 -1208.36451106 -1208.29947114 -1208.27129079
|
||||
-1208.49570928 -1208.39440898 -1208.33031765 -1208.29952687
|
||||
-1208.50576126 -1208.41844582 -1208.35605944 -1208.30995737
|
||||
-1208.51201532 -1208.43159131 -1208.37081517 -1208.31520002
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
-1208.59375063 0.00007935 -1208.50191261 0.00033217 -1208.44690618 0.00018664 -1208.39518122 0.00018925
|
||||
-1208.59207558 0.00022025 -1208.50111355 0.00019202 -1208.44560491 0.00023934 -1208.39458098 0.00024891
|
||||
-1208.59202527 0.00011865 -1208.50053966 0.00017109 -1208.44494818 0.00019575 -1208.39449957 0.00011763
|
||||
-1208.59234968 0.00012162 -1208.50092618 0.00013851 -1208.44587877 0.00013905 -1208.39522197 0.00013387
|
||||
-1208.59268263 0.00012142 -1208.50231802 0.00012940 -1208.44820283 0.00013796 -1208.39567576 0.00013127
|
||||
-1208.59348667 0.00012594 -1208.50350927 0.00011599 -1208.44975704 0.00012754 -1208.39631923 0.00012674
|
54
Data/acetone_1_PopleDZ_Take2.dat
Normal file
54
Data/acetone_1_PopleDZ_Take2.dat
Normal file
@ -0,0 +1,54 @@
|
||||
3
|
||||
13
|
||||
1633
|
||||
4466
|
||||
11198
|
||||
24418
|
||||
52124
|
||||
118770
|
||||
249348
|
||||
537574
|
||||
1242580
|
||||
3099754
|
||||
8241729
|
||||
22250287
|
||||
60230476
|
||||
-191.97165175 -191.79344857 -191.68995525
|
||||
-192.13447437 -191.96676452 -191.86710816
|
||||
-192.23170203 -192.05044151 -191.95900605
|
||||
-192.29465871 -192.11461720 -192.01705523
|
||||
-192.34348191 -192.17497040 -192.07722082
|
||||
-192.38848646 -192.22826080 -192.13467486
|
||||
-192.43222597 -192.26833879 -192.17763451
|
||||
-192.46866604 -192.29671299 -192.20746027
|
||||
-192.48937587 -192.31534534 -192.22620018
|
||||
-192.49923015 -192.32709484 -192.23903785
|
||||
-192.50547078 -192.33675453 -192.24900686
|
||||
-192.51229798 -192.34567998 -192.25750530
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
-192.57290179 0.00003385 -192.40418193 0.00002235 -192.31733653 0.00002339
|
||||
-192.57428394 0.00001150 -192.40585901 0.00002591 -192.31939617 0.00001587
|
||||
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|
||||
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|
||||
-192.57676545 0.00010897 -192.40970600 0.00010987 -192.32386145 0.00011414
|
50
Data/acetone_1_PopleDZ_Take3.dat
Normal file
50
Data/acetone_1_PopleDZ_Take3.dat
Normal file
@ -0,0 +1,50 @@
|
||||
3
|
||||
12
|
||||
1633
|
||||
4463
|
||||
12194
|
||||
33449
|
||||
74972
|
||||
183762
|
||||
421042
|
||||
1106460
|
||||
2879892
|
||||
7757915
|
||||
21053072
|
||||
57319528
|
||||
-191.97493965 -191.79695694 -191.69710512
|
||||
-192.06997464 -191.94604945 -191.86607636
|
||||
-192.13274945 -192.03705763 -191.94507707
|
||||
-192.24725821 -192.12160153 -192.02106607
|
||||
-192.35251050 -192.17166415 -192.07503738
|
||||
-192.42099976 -192.21966262 -192.13057132
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
-192.57573922 0.00011596 -192.40787003 0.00012827 -192.32208090 0.00013534
|
54
Data/cyanoacetylene_Fl_AVDZ.dat
Normal file
54
Data/cyanoacetylene_Fl_AVDZ.dat
Normal file
@ -0,0 +1,54 @@
|
||||
2
|
||||
13
|
||||
1585
|
||||
3829
|
||||
9256
|
||||
22350
|
||||
53959
|
||||
130274
|
||||
314513
|
||||
759319
|
||||
1833124
|
||||
4425377
|
||||
10683313
|
||||
25789453
|
||||
62248690
|
||||
-168.48812078 -168.40771072
|
||||
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|
||||
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|
||||
-168.85564640 -168.72655768
|
||||
-168.91208114 -168.78440043
|
||||
-168.95898082 -168.83117400
|
||||
-168.99184289 -168.86349897
|
||||
-169.01377034 -168.88236080
|
||||
-169.02770255 -168.89470505
|
||||
-169.03827105 -168.90402859
|
||||
-169.04740146 -168.91195570
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
-169.10580596 0.00007903 -168.97280210 0.00007568
|
||||
-169.10665389 0.00007843 -168.97397994 0.00008134
|
58
Data/cyanoacetylene_Fl_PopleDZ.dat
Normal file
58
Data/cyanoacetylene_Fl_PopleDZ.dat
Normal file
@ -0,0 +1,58 @@
|
||||
2
|
||||
14
|
||||
1099
|
||||
2658
|
||||
6433
|
||||
15536
|
||||
37513
|
||||
90623
|
||||
218787
|
||||
528222
|
||||
1275257
|
||||
3078706
|
||||
7432457
|
||||
17942542
|
||||
43309527
|
||||
104485975
|
||||
-168.47140798 -168.39005781
|
||||
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|
||||
-168.75549066 -168.62428277
|
||||
-168.81763434 -168.68526285
|
||||
-168.87400103 -168.74299828
|
||||
-168.92324760 -168.79306049
|
||||
-168.95981266 -168.82863625
|
||||
-168.98368161 -168.85059244
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
-169.07238118 0.00005226 -168.93607766 0.00007612
|
||||
-169.07303177 0.00008271 -168.93668632 0.00008282
|
||||
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|
||||
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|
||||
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|
||||
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|
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54
Data/cyclopentadiene_1_PopleDZ_new.dat
Normal file
54
Data/cyclopentadiene_1_PopleDZ_new.dat
Normal file
@ -0,0 +1,54 @@
|
||||
2
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13
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2185
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5283
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12769
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30828
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74426
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179683
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433813
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1047337
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6104553
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14737482
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|
86
Data/cyclopentadienone_1_PopleDZ.dat
Normal file
86
Data/cyclopentadienone_1_PopleDZ.dat
Normal file
@ -0,0 +1,86 @@
|
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4
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21
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9
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18
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33
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65
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121
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227
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1927
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|
50
Data/cyclopentadienone_1_PopleDZ_2.dat
Normal file
50
Data/cyclopentadienone_1_PopleDZ_2.dat
Normal file
@ -0,0 +1,50 @@
|
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2
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12
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2851
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6883
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16632
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40159
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234090
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|
86
Data/cyclopentadienone_1_PopleDZ_2DES.dat
Normal file
86
Data/cyclopentadienone_1_PopleDZ_2DES.dat
Normal file
@ -0,0 +1,86 @@
|
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2
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21
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3
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10
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10
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22
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51
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121
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294
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710
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1614
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3894
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22692
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54800
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132325
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319353
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770259
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1853107
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4433865
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10534552
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24694182
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57249347
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|
66
Data/cyclopentadienone_1_PopleDZ_Take2.dat
Normal file
66
Data/cyclopentadienone_1_PopleDZ_Take2.dat
Normal file
@ -0,0 +1,66 @@
|
||||
2
|
||||
16
|
||||
2851
|
||||
6889
|
||||
12812
|
||||
22009
|
||||
37008
|
||||
61023
|
||||
100427
|
||||
160208
|
||||
264079
|
||||
428040
|
||||
1023952
|
||||
1889551
|
||||
4464947
|
||||
10100777
|
||||
23684255
|
||||
55894946
|
||||
-266.49176079 -266.35703012
|
||||
-266.71320690 -266.57746952
|
||||
-266.78318936 -266.65066994
|
||||
-266.83811958 -266.71044404
|
||||
-266.89085991 -266.76424652
|
||||
-266.94914663 -266.81321592
|
||||
-267.00482567 -266.86153034
|
||||
-267.04917531 -266.90519665
|
||||
-267.08484795 -266.94983375
|
||||
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|
||||
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|
||||
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|
||||
-267.19051560 -267.05161753
|
||||
-267.20145784 -267.06283994
|
||||
-267.21211193 -267.07487039
|
||||
-267.22301076 -267.08721773
|
||||
-267.52543698 0.00000000 -267.42234965 0.00000000
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
-267.32910087 0.00020923 -267.19395147 0.00021136
|
32
Data/formylfluoride_13_AVDZ.dat
Normal file
32
Data/formylfluoride_13_AVDZ.dat
Normal file
@ -0,0 +1,32 @@
|
||||
4
|
||||
10
|
||||
1189
|
||||
3570
|
||||
10709
|
||||
32123
|
||||
96347
|
||||
288472
|
||||
863274
|
||||
2574323
|
||||
7704917
|
||||
23028583
|
||||
-212.78522685 -212.59250910 -212.57268272 -212.56833933
|
||||
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|
||||
-213.07245789 -212.88889760 -212.87391852 -212.81400798
|
||||
-213.16579444 -212.94378254 -212.92824326 -212.90991642
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
-213.28791727 -213.08576652 -213.07207989 -213.03497914
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
-213.33441045 0.00007139 -213.12642206 0.00006754 -213.11287802 0.00006724 -213.08194127 0.00007418
|
35
Data/formylfluoride_13_AVTZ.dat
Normal file
35
Data/formylfluoride_13_AVTZ.dat
Normal file
@ -0,0 +1,35 @@
|
||||
4
|
||||
11
|
||||
2683
|
||||
5876
|
||||
14849
|
||||
36955
|
||||
84508
|
||||
205619
|
||||
513190
|
||||
1322471
|
||||
3465943
|
||||
9614977
|
||||
26352212
|
||||
-212.85222234 -212.65855306 -212.63741244 -212.63068894
|
||||
-213.03419339 -212.88793113 -212.87424538 -212.78421533
|
||||
-213.13419939 -212.98304715 -212.96976295 -212.88174981
|
||||
-213.24188028 -213.04062059 -213.02662134 -212.97920089
|
||||
-213.31085431 -213.07449427 -213.06029711 -213.04825753
|
||||
-213.35746193 -213.12289399 -213.10870275 -213.10509453
|
||||
-213.38273592 -213.18064775 -213.16672101 -213.13546195
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
-213.51451831 0.00011490 -213.30704048 0.00011108 -213.29454009 0.00011498 -213.26206163 0.00011825
|
66
Data/furan_1_PopleDZ_Take3.dat
Normal file
66
Data/furan_1_PopleDZ_Take3.dat
Normal file
@ -0,0 +1,66 @@
|
||||
2
|
||||
16
|
||||
2081
|
||||
5025
|
||||
10221
|
||||
18543
|
||||
33843
|
||||
61590
|
||||
114543
|
||||
207226
|
||||
361597
|
||||
636085
|
||||
1132301
|
||||
2105771
|
||||
4126582
|
||||
8582070
|
||||
18512671
|
||||
41073054
|
||||
-228.63391567 -228.40591522
|
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|
||||
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|
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|
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|
||||
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|
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|
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
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|
||||
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|
||||
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|
||||
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
||||
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|
||||
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|
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|
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|
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|
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|
||||
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|
||||
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|
||||
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|
||||
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|
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|
||||
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|
54
Data/furan_1_PopleDZ_Take3_3.dat
Normal file
54
Data/furan_1_PopleDZ_Take3_3.dat
Normal file
@ -0,0 +1,54 @@
|
||||
2
|
||||
13
|
||||
2081
|
||||
5028
|
||||
12145
|
||||
29330
|
||||
70824
|
||||
170987
|
||||
412804
|
||||
996415
|
||||
2405202
|
||||
5805226
|
||||
14010750
|
||||
33813995
|
||||
81573044
|
||||
-228.63310120 -228.39801378
|
||||
-228.75601985 -228.57251848
|
||||
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|
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-228.90416209 -228.74832752
|
||||
-228.99663471 -228.83070718
|
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|
||||
-229.15084394 -228.94469795
|
||||
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
||||
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|
||||
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|
||||
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|
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|
||||
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|
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-229.35339040 0.00001876 -229.11289284 0.00010008
|
||||
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
-229.35404274 0.00015112 -229.11359677 0.00015592
|
54
Data/furan_1_PopleDZ_new.dat
Normal file
54
Data/furan_1_PopleDZ_new.dat
Normal file
@ -0,0 +1,54 @@
|
||||
2
|
||||
13
|
||||
2081
|
||||
5039
|
||||
12181
|
||||
29408
|
||||
71008
|
||||
171436
|
||||
413886
|
||||
999219
|
||||
2412315
|
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5823690
|
||||
14058853
|
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33939274
|
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81923361
|
||||
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|
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|
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|
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|
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|
||||
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|
||||
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|
||||
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|
||||
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|
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|
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|
||||
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
||||
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|
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|
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|
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|
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|
||||
-229.35710603 0.00014319 -229.11641061 0.00015041
|
54
Data/furan_1_PopleDZ_new3.dat
Normal file
54
Data/furan_1_PopleDZ_new3.dat
Normal file
@ -0,0 +1,54 @@
|
||||
2
|
||||
13
|
||||
2081
|
||||
5036
|
||||
12159
|
||||
29368
|
||||
70906
|
||||
171183
|
||||
413276
|
||||
997498
|
||||
2405009
|
||||
5801761
|
||||
13994811
|
||||
33680552
|
||||
81032032
|
||||
-228.63310120 -228.39801378
|
||||
-228.83666726 -228.59492851
|
||||
-228.92615399 -228.68538855
|
||||
-229.00945243 -228.76586600
|
||||
-229.08833431 -228.84576599
|
||||
-229.15674250 -228.91457246
|
||||
-229.20783072 -228.96397202
|
||||
-229.23231001 -228.98897093
|
||||
-229.24430290 -229.00170488
|
||||
-229.25373669 -229.01090010
|
||||
-229.26274105 -229.01852887
|
||||
-229.27004596 -229.02671765
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
-229.35120410 0.00011269 -229.10953880 0.00003853
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
-229.35710998 0.00012892 -229.11668998 0.00015465
|
||||
-229.35811600 0.00013527 -229.11775500 0.00014736
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
-229.35704905 0.00013347 -229.11665555 0.00014535
|
54
Data/furan_1_PopleDZ_new3_3.dat
Normal file
54
Data/furan_1_PopleDZ_new3_3.dat
Normal file
@ -0,0 +1,54 @@
|
||||
2
|
||||
13
|
||||
2081
|
||||
5028
|
||||
12145
|
||||
29330
|
||||
70824
|
||||
170987
|
||||
412804
|
||||
996415
|
||||
2405202
|
||||
5805226
|
||||
14010750
|
||||
33813995
|
||||
81573044
|
||||
-228.63310120 -228.39801378
|
||||
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|
||||
-228.82892654 -228.66130560
|
||||
-228.90416209 -228.74832752
|
||||
-228.99663471 -228.83070718
|
||||
-229.07621864 -228.89385810
|
||||
-229.15084394 -228.94469795
|
||||
-229.19013493 -228.96971056
|
||||
-229.21071853 -228.98397422
|
||||
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|
||||
-229.23999939 -229.00501916
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
-229.35404274 0.00015112 -229.11359677 0.00015592
|
54
Data/furan_1_PopleDZ_new3p.dat
Normal file
54
Data/furan_1_PopleDZ_new3p.dat
Normal file
@ -0,0 +1,54 @@
|
||||
2
|
||||
13
|
||||
2081
|
||||
5028
|
||||
12145
|
||||
29333
|
||||
70842
|
||||
171141
|
||||
413171
|
||||
997544
|
||||
2408236
|
||||
5812986
|
||||
14029960
|
||||
33862754
|
||||
81732833
|
||||
-228.63310120 -228.39801378
|
||||
-228.75601985 -228.57251848
|
||||
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|
||||
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|
||||
-229.05936246 -228.81587668
|
||||
-229.15340520 -228.87652870
|
||||
-229.19425845 -228.93576079
|
||||
-229.19832475 -228.96813566
|
||||
-229.19902736 -228.98310951
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
-229.35540972 0.00014316 -229.11309924 0.00016597
|
42
Data/imidazole_1_PopleDZ_new.dat
Normal file
42
Data/imidazole_1_PopleDZ_new.dat
Normal file
@ -0,0 +1,42 @@
|
||||
2
|
||||
10
|
||||
29296
|
||||
70740
|
||||
170789
|
||||
412335
|
||||
995480
|
||||
2403322
|
||||
5802066
|
||||
14007130
|
||||
33813876
|
||||
81623795
|
||||
-225.15588099 -224.93991933
|
||||
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|
||||
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|
||||
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|
||||
-225.41996767 -225.20440028
|
||||
-225.43904751 -225.22393074
|
||||
-225.44920052 -225.23423261
|
||||
-225.45762213 -225.24216425
|
||||
-225.46417128 -225.25012804
|
||||
-225.47192731 -225.25991266
|
||||
-225.56149452 0.00017090 -225.34759211 0.00044151
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
-225.55979979 0.00005581 -225.34519792 0.00006494
|
||||
-225.56104389 0.00005627 -225.34662736 0.00011689
|
||||
-225.56198719 0.00014979 -225.34754178 0.00014721
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
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|
||||
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|
54
Data/pyrrole_1_PopleDZ_new.dat
Normal file
54
Data/pyrrole_1_PopleDZ_new.dat
Normal file
@ -0,0 +1,54 @@
|
||||
2
|
||||
13
|
||||
2133
|
||||
5162
|
||||
12465
|
||||
30112
|
||||
72703
|
||||
175530
|
||||
423784
|
||||
1023109
|
||||
2470072
|
||||
5963194
|
||||
14396091
|
||||
34752959
|
||||
83890744
|
||||
-208.81962124 -208.62748566
|
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|
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|
||||
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|
||||
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|
||||
-209.33607235 -209.13799852
|
||||
-209.38160441 -209.18804322
|
||||
-209.40499146 -209.21297335
|
||||
-209.41730866 -209.22488105
|
||||
-209.42744784 -209.23309612
|
||||
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|
||||
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|
||||
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|
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
-209.53026940 0.00013404 -209.33679618 0.00013986
|
32
Data/silylidene_1_AVDZ.dat
Normal file
32
Data/silylidene_1_AVDZ.dat
Normal file
@ -0,0 +1,32 @@
|
||||
4
|
||||
10
|
||||
571
|
||||
1731
|
||||
5201
|
||||
15604
|
||||
46818
|
||||
130708
|
||||
384617
|
||||
1115092
|
||||
3263044
|
||||
9360020
|
||||
-327.88879044 -327.81882729 -327.72919558 -327.70315986
|
||||
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|
||||
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|
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|
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
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|
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
32
Data/silylidene_1_AVTZ.dat
Normal file
32
Data/silylidene_1_AVTZ.dat
Normal file
@ -0,0 +1,32 @@
|
||||
4
|
||||
10
|
||||
1311
|
||||
3935
|
||||
11809
|
||||
35428
|
||||
106291
|
||||
318721
|
||||
907286
|
||||
2473095
|
||||
7172001
|
||||
20402160
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
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|
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|
||||
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|
||||
-328.21819106 0.00004176 -328.14006359 0.00000821 -328.07730442 0.00010305 -328.03106852 0.00014590
|
||||
-328.21403712 0.00009032 -328.13508519 0.00005561 -328.07304250 0.00008416 -328.02664186 0.00012239
|
||||
-328.21176641 0.00006677 -328.13274400 0.00005812 -328.07137557 0.00007629 -328.02426648 0.00006169
|
||||
-328.21019969 0.00004918 -328.13188068 0.00005149 -328.07048039 0.00005575 -328.02352794 0.00005674
|
||||
-328.20957599 0.00003527 -328.13151363 0.00003871 -328.07023312 0.00003992 -328.02329802 0.00003980
|
||||
-328.20913228 0.00002375 -328.13127748 0.00002834 -328.06998211 0.00002802 -328.02318151 0.00002837
|
||||
-328.20886456 0.00001791 -328.13107249 0.00002045 -328.06974033 0.00001894 -328.02300258 0.00002083
|
54
Data/thiophene_1_PopleDZ_Take3.dat
Normal file
54
Data/thiophene_1_PopleDZ_Take3.dat
Normal file
@ -0,0 +1,54 @@
|
||||
3
|
||||
13
|
||||
2081
|
||||
5678
|
||||
12307
|
||||
28964
|
||||
63985
|
||||
144807
|
||||
320914
|
||||
639843
|
||||
1386485
|
||||
3309905
|
||||
8483154
|
||||
22630791
|
||||
61031350
|
||||
-551.29785447 -551.06760042 -551.06316646
|
||||
-551.44420357 -551.22082205 -551.21682231
|
||||
-551.51814547 -551.28318087 -551.27447880
|
||||
-551.58656047 -551.35199145 -551.34866345
|
||||
-551.66240320 -551.41965857 -551.41247114
|
||||
-551.72875062 -551.49743419 -551.46819948
|
||||
-551.78161721 -551.54338700 -551.53924618
|
||||
-551.81507640 -551.58470355 -551.57979722
|
||||
-551.83993635 -551.61335474 -551.60304858
|
||||
-551.85725539 -551.62362496 -551.62252887
|
||||
-551.86940829 -551.63627095 -551.63113775
|
||||
-551.87958213 -551.64435190 -551.64266160
|
||||
-551.88783658 -551.65266778 -551.65204862
|
||||
-552.13406573 0.00000000 -551.92305276 0.00000000 -551.91046870 0.00000000
|
||||
-552.01802931 0.00000000 -551.77626403 0.00022804 -551.79278820 0.00038712
|
||||
-551.99405714 0.00000351 -551.75640867 0.00025395 -551.77087468 0.00026336
|
||||
-551.97892994 0.00004012 -551.74165310 0.00077559 -551.75083201 0.00032716
|
||||
-551.96970479 0.00028351 -551.73986289 0.00051994 -551.73281105 0.00040099
|
||||
-551.96712058 0.00021862 -551.72839067 0.00022908 -551.73617577 0.00024696
|
||||
-551.96772758 0.00015367 -551.72933570 0.00010110 -551.73493430 0.00016055
|
||||
-551.96901867 0.00014392 -551.73686846 0.00003069 -551.73160001 0.00008723
|
||||
-551.97151379 0.00005205 -551.73543351 0.00003701 -551.73882251 0.00002939
|
||||
-551.97351924 0.00005415 -551.74148758 0.00005147 -551.73692661 0.00004199
|
||||
-551.97498371 0.00004342 -551.73895456 0.00008172 -551.74274083 0.00009949
|
||||
-551.97586418 0.00013188 -551.74032667 0.00013352 -551.74430914 0.00017426
|
||||
-551.97699247 0.00014902 -551.74546988 0.00016861 -551.74176499 0.00016287
|
||||
-551.87142608 0.00000000 -551.63943559 0.00000000 -551.62760985 0.00000000
|
||||
-551.90977291 0.00000000 -551.67577145 0.00018679 -551.68557901 0.00031506
|
||||
-551.92495966 0.00000300 -551.68626974 0.00021631 -551.69407496 0.00022261
|
||||
-551.93417009 0.00003554 -551.69638622 0.00068549 -551.70299437 0.00028824
|
||||
-551.94390924 0.00025971 -551.71112678 0.00047328 -551.70367906 0.00036453
|
||||
-551.95258719 0.00020529 -551.71437872 0.00021518 -551.71692049 0.00022922
|
||||
-551.95941735 0.00014681 -551.72075311 0.00009643 -551.72542666 0.00015275
|
||||
-551.96361448 0.00013886 -551.73152251 0.00002961 -551.72620568 0.00008413
|
||||
-551.96774799 0.00005056 -551.73216461 0.00003602 -551.73472578 0.00002850
|
||||
-551.97069266 0.00005283 -551.73853881 0.00005018 -551.73412487 0.00004096
|
||||
-551.97271865 0.00004248 -551.73677232 0.00007998 -551.74015006 0.00009718
|
||||
-551.97402422 0.00012936 -551.73846403 0.00013093 -551.74221958 0.00017067
|
||||
-551.97544771 0.00014644 -551.74376520 0.00016552 -551.74016947 0.00015997
|
50
Data/thiopropynal_13_PopleDZ_Take2.dat
Normal file
50
Data/thiopropynal_13_PopleDZ_Take2.dat
Normal file
@ -0,0 +1,50 @@
|
||||
4
|
||||
12
|
||||
1241
|
||||
3724
|
||||
8793
|
||||
19025
|
||||
40073
|
||||
85477
|
||||
183136
|
||||
386297
|
||||
841893
|
||||
2179120
|
||||
5704843
|
||||
15782429
|
||||
-512.19038768 -512.13022316 -512.11524425 -512.11243894
|
||||
-512.34456793 -512.30089835 -512.29173852 -512.24693064
|
||||
-512.39828993 -512.36513729 -512.35508140 -512.30086313
|
||||
-512.45221407 -512.40979767 -512.39992453 -512.34979858
|
||||
-512.51384826 -512.44374498 -512.43322113 -512.40552633
|
||||
-512.56479054 -512.48114492 -512.47023789 -512.45669600
|
||||
-512.59717145 -512.52696380 -512.51582224 -512.49672217
|
||||
-512.61676419 -512.56444203 -512.55353956 -512.52166352
|
||||
-512.63519987 -512.58369192 -512.57353898 -512.53870778
|
||||
-512.65441797 -512.59527724 -512.58593504 -512.55526051
|
||||
-512.67120366 -512.60256869 -512.59371556 -512.56845794
|
||||
-512.68323207 -512.60972670 -512.60114499 -512.57904770
|
||||
-512.86866626 0.00000000 -512.80886279 0.00000000 -512.73473026 0.00000000 -512.81084523 0.00000000
|
||||
-512.74736990 0.00000366 -512.67650210 0.00006007 -512.66910874 0.00005850 -512.63925383 0.00002698
|
||||
-512.73344756 0.00003111 -512.66176476 0.00021154 -512.65407870 0.00008807 -512.62786868 0.00022387
|
||||
-512.72487182 0.00007950 -512.65573425 0.00032747 -512.64774974 0.00030799 -512.62060482 0.00018832
|
||||
-512.71951685 0.00017348 -512.65402546 0.00050132 -512.64496906 0.00024547 -512.61643781 0.00026982
|
||||
-512.71870994 0.00026398 -512.65274045 0.00029154 -512.64355192 0.00026485 -512.61588976 0.00027540
|
||||
-512.71934370 0.00026934 -512.65283581 0.00057313 -512.64348780 0.00022238 -512.61738086 0.00020301
|
||||
-512.72109992 0.00017849 -512.65533095 0.00016088 -512.64593699 0.00016001 -512.61935500 0.00017271
|
||||
-512.72287672 0.00016343 -512.65725484 0.00013670 -512.64811843 0.00014389 -512.62095428 0.00014539
|
||||
-512.72482033 0.00013219 -512.65863279 0.00012110 -512.64977738 0.00012493 -512.62349520 0.00012571
|
||||
-512.72631570 0.00010580 -512.65945887 0.00011047 -512.65088749 0.00011301 -512.62513998 0.00011330
|
||||
-512.72778091 0.00008653 -512.65992724 0.00009792 -512.65165906 0.00009713 -512.62641859 0.00009254
|
||||
-512.66145539 0.00000000 -512.60704676 0.00000000 -512.57504185 0.00000000 -512.58637563 0.00000000
|
||||
-512.69140675 0.00000315 -512.62759790 0.00005225 -512.61958601 0.00005082 -512.58707814 0.00002339
|
||||
-512.69683278 0.00002771 -512.63368147 0.00019151 -512.62542136 0.00007962 -512.59329750 0.00020020
|
||||
-512.70191293 0.00007281 -512.63738016 0.00030303 -512.62906707 0.00028477 -512.59803356 0.00017262
|
||||
-512.70735959 0.00016322 -512.64117766 0.00047069 -512.63186872 0.00023028 -512.60357711 0.00025337
|
||||
-512.71232620 0.00025303 -512.64458129 0.00027768 -512.63517574 0.00025205 -512.60900329 0.00026349
|
||||
-512.71553465 0.00026094 -512.64875733 0.00055456 -512.63926710 0.00021503 -512.61367972 0.00019678
|
||||
-512.71844067 0.00017394 -512.65337008 0.00015741 -512.64389536 0.00015647 -512.61705859 0.00016865
|
||||
-512.72108277 0.00016008 -512.65605023 0.00013447 -512.64686967 0.00014148 -512.61939558 0.00014264
|
||||
-512.72372690 0.00013014 -512.65777568 0.00011946 -512.64890157 0.00012321 -512.62247653 0.00012383
|
||||
-512.72568501 0.00010459 -512.65878688 0.00010916 -512.65020662 0.00011167 -512.62447098 0.00011196
|
||||
-512.72738662 0.00008577 -512.65941812 0.00009692 -512.65114252 0.00009613 -512.62596861 0.00009166
|
23
Data/toto.dat
Normal file
23
Data/toto.dat
Normal file
@ -0,0 +1,23 @@
|
||||
4
|
||||
7
|
||||
1063
|
||||
2648
|
||||
6743
|
||||
20241
|
||||
60135
|
||||
177250
|
||||
500743
|
||||
-184.59043925 -184.38621174 -184.37326108 -184.37326108
|
||||
-184.69322898 -184.48110579 -184.46724945 -184.44731006
|
||||
-184.78856587 -184.52796476 -184.51501562 -184.47701944
|
||||
-184.92393465 -184.59420025 -184.58102076 -184.53705391
|
||||
-185.02083769 -184.65521202 -184.64058296 -184.63707080
|
||||
-185.04292447 -184.73392903 -184.72585293 -184.71129702
|
||||
-185.06307370 -184.79110500 -184.77625129 -184.76663705
|
||||
-185.29944861 0.00000000 -184.88910638 0.00000000 -184.87542912 0.00000000 -184.87395671 0.00000000
|
||||
-185.19062746 0.00000729 -184.84533515 0.00009809 -184.83431021 0.00009421 -184.83918660 0.00027199
|
||||
-185.15642899 0.00003688 -184.83499869 0.00038856 -184.82310014 0.00034151 -184.82981175 0.00066503
|
||||
-185.14267959 0.00012733 -184.82802814 0.00037912 -184.81496108 0.00045611 -184.81784861 0.00048381
|
||||
-185.14682783 0.00019924 -184.82700455 0.00000000 -184.80981431 0.00032849 -184.80979131 0.00030742
|
||||
-185.14880541 0.00031195 -184.81136397 0.00000000 -184.82532450 0.00000000 -184.80864325 0.00000000
|
||||
-185.15100192 0.00016309 -184.83002917 0.00000000 -184.81340924 0.00000000 -184.81286019 0.00000000
|
Loading…
Reference in New Issue
Block a user