Merge branch 'master' of https://git.irsamc.ups-tlse.fr/loos/sfBSE
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12.3616
|
|
||||||
12.3194
|
|
||||||
10.9131
|
|
||||||
12.2432
|
|
||||||
12.2086
|
|
||||||
11.1378
|
|
||||||
12.1457
|
|
||||||
12.1172
|
|
||||||
12.1444
|
|
||||||
12.2540
|
|
||||||
12.3679
|
|
||||||
11.8740
|
|
||||||
12.5990
|
|
||||||
12.7122
|
|
||||||
12.8215
|
|
||||||
12.9256
|
|
||||||
13.0234
|
|
||||||
13.1141
|
|
||||||
13.1974
|
|
||||||
13.2730
|
|
||||||
13.3410
|
|
||||||
13.0696
|
|
||||||
13.1429
|
|
||||||
13.5013
|
|
||||||
13.5416
|
|
||||||
13.5761
|
|
||||||
13.6053
|
|
@ -1,71 +0,0 @@
|
|||||||
18.8760
|
|
||||||
18.2981
|
|
||||||
17.7652
|
|
||||||
17.2747
|
|
||||||
16.8237
|
|
||||||
16.4097
|
|
||||||
16.0301
|
|
||||||
15.6824
|
|
||||||
15.3640
|
|
||||||
15.0726
|
|
||||||
14.8062
|
|
||||||
14.5631
|
|
||||||
14.3418
|
|
||||||
14.1413
|
|
||||||
13.9603
|
|
||||||
13.7978
|
|
||||||
13.6529
|
|
||||||
13.5244
|
|
||||||
13.4112
|
|
||||||
13.3122
|
|
||||||
13.2264
|
|
||||||
13.1531
|
|
||||||
13.0914
|
|
||||||
13.0406
|
|
||||||
13.0000
|
|
||||||
12.9691
|
|
||||||
12.9471
|
|
||||||
12.9335
|
|
||||||
12.9276
|
|
||||||
12.9289
|
|
||||||
12.9370
|
|
||||||
12.9512
|
|
||||||
12.9712
|
|
||||||
12.9962
|
|
||||||
13.0158
|
|
||||||
12.8315
|
|
||||||
12.6231
|
|
||||||
10.3144
|
|
||||||
12.2603
|
|
||||||
12.1086
|
|
||||||
11.9788
|
|
||||||
11.8725
|
|
||||||
11.8140
|
|
||||||
11.7720
|
|
||||||
11.7277
|
|
||||||
11.6943
|
|
||||||
10.9076
|
|
||||||
11.7430
|
|
||||||
11.7958
|
|
||||||
10.9735
|
|
||||||
11.9473
|
|
||||||
12.0413
|
|
||||||
12.0908
|
|
||||||
12.0664
|
|
||||||
12.0442
|
|
||||||
11.1521
|
|
||||||
12.0063
|
|
||||||
11.9909
|
|
||||||
11.9779
|
|
||||||
11.9673
|
|
||||||
11.9593
|
|
||||||
11.9536
|
|
||||||
11.9502
|
|
||||||
11.9490
|
|
||||||
11.9498
|
|
||||||
11.2448
|
|
||||||
11.2653
|
|
||||||
11.9614
|
|
||||||
11.9672
|
|
||||||
11.9733
|
|
||||||
11.9795
|
|
@ -1,71 +0,0 @@
|
|||||||
25.5958
|
|
||||||
24.9496
|
|
||||||
24.2420
|
|
||||||
23.4904
|
|
||||||
22.7445
|
|
||||||
22.0340
|
|
||||||
21.3616
|
|
||||||
20.7246
|
|
||||||
20.1215
|
|
||||||
19.5525
|
|
||||||
19.0181
|
|
||||||
18.5179
|
|
||||||
18.0505
|
|
||||||
17.6138
|
|
||||||
17.2815
|
|
||||||
17.0938
|
|
||||||
16.9213
|
|
||||||
16.7629
|
|
||||||
16.6178
|
|
||||||
16.4850
|
|
||||||
16.3639
|
|
||||||
16.2538
|
|
||||||
16.1542
|
|
||||||
16.0646
|
|
||||||
15.9847
|
|
||||||
15.9138
|
|
||||||
15.8515
|
|
||||||
15.7972
|
|
||||||
15.7504
|
|
||||||
15.7107
|
|
||||||
15.6778
|
|
||||||
15.6514
|
|
||||||
15.6311
|
|
||||||
15.6167
|
|
||||||
15.6077
|
|
||||||
15.6038
|
|
||||||
15.5985
|
|
||||||
12.9039
|
|
||||||
15.2221
|
|
||||||
15.0496
|
|
||||||
14.8896
|
|
||||||
14.7442
|
|
||||||
14.6152
|
|
||||||
14.5047
|
|
||||||
14.4144
|
|
||||||
14.3456
|
|
||||||
12.6770
|
|
||||||
14.2759
|
|
||||||
14.2749
|
|
||||||
12.7429
|
|
||||||
14.3353
|
|
||||||
14.3927
|
|
||||||
14.4649
|
|
||||||
14.5489
|
|
||||||
14.5284
|
|
||||||
13.4774
|
|
||||||
14.4182
|
|
||||||
14.3689
|
|
||||||
14.3231
|
|
||||||
14.2807
|
|
||||||
14.2415
|
|
||||||
14.2052
|
|
||||||
14.1717
|
|
||||||
14.1408
|
|
||||||
14.1123
|
|
||||||
13.4869
|
|
||||||
13.4927
|
|
||||||
14.0392
|
|
||||||
14.0184
|
|
||||||
13.9991
|
|
||||||
13.9813
|
|
@ -1,71 +0,0 @@
|
|||||||
15.9417
|
|
||||||
15.3528
|
|
||||||
14.7911
|
|
||||||
14.2552
|
|
||||||
13.7455
|
|
||||||
13.2611
|
|
||||||
12.9235
|
|
||||||
12.6649
|
|
||||||
12.4271
|
|
||||||
12.2087
|
|
||||||
12.0083
|
|
||||||
11.8245
|
|
||||||
11.6561
|
|
||||||
11.5017
|
|
||||||
11.3603
|
|
||||||
11.2306
|
|
||||||
11.1117
|
|
||||||
11.0027
|
|
||||||
10.9028
|
|
||||||
10.8112
|
|
||||||
10.7273
|
|
||||||
10.6504
|
|
||||||
10.5799
|
|
||||||
10.5154
|
|
||||||
10.4563
|
|
||||||
10.4026
|
|
||||||
10.3540
|
|
||||||
10.3104
|
|
||||||
10.2714
|
|
||||||
10.2366
|
|
||||||
10.2053
|
|
||||||
10.1764
|
|
||||||
10.1489
|
|
||||||
10.1213
|
|
||||||
10.0926
|
|
||||||
10.0618
|
|
||||||
10.0281
|
|
||||||
8.0267
|
|
||||||
9.9492
|
|
||||||
9.9024
|
|
||||||
9.8497
|
|
||||||
9.7904
|
|
||||||
9.7241
|
|
||||||
9.6510
|
|
||||||
9.5717
|
|
||||||
9.4873
|
|
||||||
8.0677
|
|
||||||
9.3092
|
|
||||||
9.2185
|
|
||||||
8.0017
|
|
||||||
9.0405
|
|
||||||
8.9551
|
|
||||||
8.8731
|
|
||||||
8.7950
|
|
||||||
8.7211
|
|
||||||
7.8879
|
|
||||||
8.5865
|
|
||||||
8.5260
|
|
||||||
8.4700
|
|
||||||
8.4184
|
|
||||||
8.3712
|
|
||||||
8.3282
|
|
||||||
8.2893
|
|
||||||
8.2543
|
|
||||||
8.2231
|
|
||||||
7.8634
|
|
||||||
7.8720
|
|
||||||
8.1507
|
|
||||||
8.1331
|
|
||||||
8.1185
|
|
||||||
8.1067
|
|
71
output/H2/CIS/h2_cis_eighth_excitation
Normal file
71
output/H2/CIS/h2_cis_eighth_excitation
Normal file
@ -0,0 +1,71 @@
|
|||||||
|
22.082550
|
||||||
|
21.553374
|
||||||
|
21.061545
|
||||||
|
20.604650
|
||||||
|
20.180399
|
||||||
|
19.786589
|
||||||
|
19.421018
|
||||||
|
19.081444
|
||||||
|
18.765657
|
||||||
|
18.471633
|
||||||
|
18.197686
|
||||||
|
17.942526
|
||||||
|
17.705222
|
||||||
|
17.485084
|
||||||
|
17.205768
|
||||||
|
16.980765
|
||||||
|
16.870304
|
||||||
|
16.795251
|
||||||
|
16.748466
|
||||||
|
16.724284
|
||||||
|
16.718160
|
||||||
|
16.726424
|
||||||
|
16.687455
|
||||||
|
16.648844
|
||||||
|
16.615318
|
||||||
|
16.586346
|
||||||
|
16.561382
|
||||||
|
16.539895
|
||||||
|
16.521414
|
||||||
|
16.505543
|
||||||
|
16.491966
|
||||||
|
16.480437
|
||||||
|
16.470753
|
||||||
|
16.462741
|
||||||
|
16.456231
|
||||||
|
16.451053
|
||||||
|
16.447027
|
||||||
|
16.443963
|
||||||
|
16.441673
|
||||||
|
16.439966
|
||||||
|
16.438664
|
||||||
|
16.437606
|
||||||
|
16.436648
|
||||||
|
16.435670
|
||||||
|
16.434577
|
||||||
|
16.433300
|
||||||
|
16.431790
|
||||||
|
16.430021
|
||||||
|
16.427982
|
||||||
|
16.418797
|
||||||
|
16.371945
|
||||||
|
16.333060
|
||||||
|
16.301407
|
||||||
|
16.276174
|
||||||
|
16.256522
|
||||||
|
16.241629
|
||||||
|
16.230729
|
||||||
|
16.223144
|
||||||
|
16.218297
|
||||||
|
16.216868
|
||||||
|
16.221578
|
||||||
|
16.225863
|
||||||
|
16.229780
|
||||||
|
16.233377
|
||||||
|
16.236697
|
||||||
|
16.239775
|
||||||
|
16.242639
|
||||||
|
16.245314
|
||||||
|
16.252558
|
||||||
|
16.260478
|
||||||
|
16.268660
|
71
output/H2/CIS/h2_cis_fifth_excitation
Normal file
71
output/H2/CIS/h2_cis_fifth_excitation
Normal file
@ -0,0 +1,71 @@
|
|||||||
|
18.875983
|
||||||
|
18.298126
|
||||||
|
17.765246
|
||||||
|
17.274667
|
||||||
|
16.823707
|
||||||
|
16.409731
|
||||||
|
16.030142
|
||||||
|
15.682379
|
||||||
|
15.363958
|
||||||
|
15.072574
|
||||||
|
14.806189
|
||||||
|
14.563086
|
||||||
|
14.341841
|
||||||
|
14.141257
|
||||||
|
13.960265
|
||||||
|
13.993315
|
||||||
|
14.116427
|
||||||
|
14.233798
|
||||||
|
14.345913
|
||||||
|
14.453138
|
||||||
|
14.555797
|
||||||
|
14.654216
|
||||||
|
14.748705
|
||||||
|
14.839540
|
||||||
|
14.926933
|
||||||
|
15.011027
|
||||||
|
15.091897
|
||||||
|
15.169580
|
||||||
|
15.244098
|
||||||
|
15.315470
|
||||||
|
15.383726
|
||||||
|
15.448901
|
||||||
|
15.511033
|
||||||
|
15.570150
|
||||||
|
15.626270
|
||||||
|
15.679401
|
||||||
|
15.729547
|
||||||
|
15.776705
|
||||||
|
15.820880
|
||||||
|
15.862086
|
||||||
|
15.900352
|
||||||
|
15.935726
|
||||||
|
15.968275
|
||||||
|
15.998085
|
||||||
|
16.025263
|
||||||
|
16.049934
|
||||||
|
16.072236
|
||||||
|
16.026045
|
||||||
|
15.982871
|
||||||
|
15.947855
|
||||||
|
15.920588
|
||||||
|
15.900489
|
||||||
|
15.886845
|
||||||
|
15.878843
|
||||||
|
15.875637
|
||||||
|
15.876391
|
||||||
|
15.880330
|
||||||
|
15.886772
|
||||||
|
15.895149
|
||||||
|
15.905009
|
||||||
|
15.916011
|
||||||
|
15.927907
|
||||||
|
15.940520
|
||||||
|
15.953729
|
||||||
|
15.967441
|
||||||
|
15.981580
|
||||||
|
15.996073
|
||||||
|
16.010838
|
||||||
|
16.025788
|
||||||
|
16.040821
|
||||||
|
16.055827
|
71
output/H2/CIS/h2_cis_first_excitation
Normal file
71
output/H2/CIS/h2_cis_first_excitation
Normal file
@ -0,0 +1,71 @@
|
|||||||
|
13.914561
|
||||||
|
13.080198
|
||||||
|
12.257542
|
||||||
|
11.447912
|
||||||
|
10.653380
|
||||||
|
9.876345
|
||||||
|
9.119363
|
||||||
|
8.385016
|
||||||
|
7.675686
|
||||||
|
6.993358
|
||||||
|
6.339498
|
||||||
|
5.715020
|
||||||
|
5.120317
|
||||||
|
4.555336
|
||||||
|
4.019653
|
||||||
|
4.253093
|
||||||
|
4.781324
|
||||||
|
5.246980
|
||||||
|
5.658810
|
||||||
|
6.024345
|
||||||
|
6.350039
|
||||||
|
6.641436
|
||||||
|
6.903258
|
||||||
|
7.139534
|
||||||
|
7.353696
|
||||||
|
7.548681
|
||||||
|
7.727003
|
||||||
|
7.890814
|
||||||
|
8.041978
|
||||||
|
8.182094
|
||||||
|
8.312548
|
||||||
|
8.434538
|
||||||
|
8.549102
|
||||||
|
8.657138
|
||||||
|
8.759412
|
||||||
|
8.856589
|
||||||
|
8.949242
|
||||||
|
9.037858
|
||||||
|
9.122870
|
||||||
|
9.204649
|
||||||
|
9.283522
|
||||||
|
9.359784
|
||||||
|
9.433689
|
||||||
|
9.505466
|
||||||
|
9.575317
|
||||||
|
9.643428
|
||||||
|
9.709960
|
||||||
|
9.775058
|
||||||
|
9.838850
|
||||||
|
9.901452
|
||||||
|
9.962965
|
||||||
|
10.023474
|
||||||
|
10.083059
|
||||||
|
10.141784
|
||||||
|
10.199705
|
||||||
|
10.256870
|
||||||
|
10.313317
|
||||||
|
10.369082
|
||||||
|
10.424190
|
||||||
|
10.478665
|
||||||
|
10.532525
|
||||||
|
10.585784
|
||||||
|
10.638451
|
||||||
|
10.690535
|
||||||
|
10.742038
|
||||||
|
10.792964
|
||||||
|
10.843312
|
||||||
|
10.893078
|
||||||
|
10.942261
|
||||||
|
10.990855
|
||||||
|
11.038853
|
71
output/H2/CIS/h2_cis_fourth_excitation
Normal file
71
output/H2/CIS/h2_cis_fourth_excitation
Normal file
@ -0,0 +1,71 @@
|
|||||||
|
17.397921
|
||||||
|
16.971703
|
||||||
|
16.579463
|
||||||
|
16.220222
|
||||||
|
15.891444
|
||||||
|
15.589669
|
||||||
|
15.311396
|
||||||
|
15.053852
|
||||||
|
14.815168
|
||||||
|
14.594049
|
||||||
|
14.389378
|
||||||
|
14.200012
|
||||||
|
14.024740
|
||||||
|
13.862324
|
||||||
|
13.711572
|
||||||
|
13.522546
|
||||||
|
13.400974
|
||||||
|
13.321124
|
||||||
|
13.262496
|
||||||
|
13.216911
|
||||||
|
13.180221
|
||||||
|
13.150008
|
||||||
|
13.124732
|
||||||
|
13.103384
|
||||||
|
13.085325
|
||||||
|
13.070187
|
||||||
|
13.057776
|
||||||
|
13.047979
|
||||||
|
13.040682
|
||||||
|
13.035690
|
||||||
|
13.032688
|
||||||
|
13.031231
|
||||||
|
13.030793
|
||||||
|
13.030863
|
||||||
|
13.031042
|
||||||
|
13.031111
|
||||||
|
13.031036
|
||||||
|
13.030934
|
||||||
|
13.031004
|
||||||
|
13.031461
|
||||||
|
13.032484
|
||||||
|
13.034179
|
||||||
|
13.036560
|
||||||
|
13.039545
|
||||||
|
13.042962
|
||||||
|
13.046568
|
||||||
|
13.050073
|
||||||
|
13.053163
|
||||||
|
13.055528
|
||||||
|
13.056884
|
||||||
|
13.056995
|
||||||
|
13.055684
|
||||||
|
13.052847
|
||||||
|
13.048450
|
||||||
|
13.042529
|
||||||
|
13.035181
|
||||||
|
13.026548
|
||||||
|
13.016802
|
||||||
|
13.006136
|
||||||
|
12.994744
|
||||||
|
12.982811
|
||||||
|
12.970512
|
||||||
|
12.957997
|
||||||
|
12.945395
|
||||||
|
12.932814
|
||||||
|
12.920335
|
||||||
|
12.908023
|
||||||
|
12.895924
|
||||||
|
12.884069
|
||||||
|
12.872478
|
||||||
|
12.861162
|
71
output/H2/CIS/h2_cis_ninth_excitation
Normal file
71
output/H2/CIS/h2_cis_ninth_excitation
Normal file
@ -0,0 +1,71 @@
|
|||||||
|
22.493562
|
||||||
|
21.702254
|
||||||
|
21.061545
|
||||||
|
20.604650
|
||||||
|
20.180399
|
||||||
|
19.786589
|
||||||
|
19.421018
|
||||||
|
19.081444
|
||||||
|
18.765657
|
||||||
|
18.471633
|
||||||
|
18.197686
|
||||||
|
17.942526
|
||||||
|
17.705222
|
||||||
|
17.485084
|
||||||
|
17.281508
|
||||||
|
17.149749
|
||||||
|
17.057193
|
||||||
|
16.975415
|
||||||
|
16.903011
|
||||||
|
16.838816
|
||||||
|
16.781924
|
||||||
|
16.731652
|
||||||
|
16.687455
|
||||||
|
16.648844
|
||||||
|
16.615318
|
||||||
|
16.586346
|
||||||
|
16.652628
|
||||||
|
16.768244
|
||||||
|
16.880275
|
||||||
|
16.989182
|
||||||
|
17.066219
|
||||||
|
17.094045
|
||||||
|
17.106245
|
||||||
|
17.096820
|
||||||
|
17.062257
|
||||||
|
17.003897
|
||||||
|
16.927054
|
||||||
|
16.838111
|
||||||
|
16.742594
|
||||||
|
16.644728
|
||||||
|
16.547640
|
||||||
|
16.453661
|
||||||
|
16.436648
|
||||||
|
16.435670
|
||||||
|
16.434577
|
||||||
|
16.433300
|
||||||
|
16.431790
|
||||||
|
16.430021
|
||||||
|
16.427982
|
||||||
|
16.425681
|
||||||
|
16.423135
|
||||||
|
16.420370
|
||||||
|
16.417421
|
||||||
|
16.414323
|
||||||
|
16.411114
|
||||||
|
16.407832
|
||||||
|
16.404511
|
||||||
|
16.401183
|
||||||
|
16.397877
|
||||||
|
16.394617
|
||||||
|
16.391423
|
||||||
|
16.388310
|
||||||
|
16.385291
|
||||||
|
16.382375
|
||||||
|
16.379567
|
||||||
|
16.376871
|
||||||
|
16.374287
|
||||||
|
16.371815
|
||||||
|
16.369454
|
||||||
|
16.367199
|
||||||
|
16.365049
|
2586
output/H2/CIS/h2_cis_quack_1.out
Normal file
2586
output/H2/CIS/h2_cis_quack_1.out
Normal file
File diff suppressed because it is too large
Load Diff
2611
output/H2/CIS/h2_cis_quack_10.out
Normal file
2611
output/H2/CIS/h2_cis_quack_10.out
Normal file
File diff suppressed because it is too large
Load Diff
2623
output/H2/CIS/h2_cis_quack_11.out
Normal file
2623
output/H2/CIS/h2_cis_quack_11.out
Normal file
File diff suppressed because it is too large
Load Diff
2648
output/H2/CIS/h2_cis_quack_12.out
Normal file
2648
output/H2/CIS/h2_cis_quack_12.out
Normal file
File diff suppressed because it is too large
Load Diff
2690
output/H2/CIS/h2_cis_quack_13.out
Normal file
2690
output/H2/CIS/h2_cis_quack_13.out
Normal file
File diff suppressed because it is too large
Load Diff
2778
output/H2/CIS/h2_cis_quack_14.out
Normal file
2778
output/H2/CIS/h2_cis_quack_14.out
Normal file
File diff suppressed because it is too large
Load Diff
3345
output/H2/CIS/h2_cis_quack_15.out
Normal file
3345
output/H2/CIS/h2_cis_quack_15.out
Normal file
File diff suppressed because it is too large
Load Diff
2786
output/H2/CIS/h2_cis_quack_16.out
Normal file
2786
output/H2/CIS/h2_cis_quack_16.out
Normal file
File diff suppressed because it is too large
Load Diff
2689
output/H2/CIS/h2_cis_quack_17.out
Normal file
2689
output/H2/CIS/h2_cis_quack_17.out
Normal file
File diff suppressed because it is too large
Load Diff
2643
output/H2/CIS/h2_cis_quack_18.out
Normal file
2643
output/H2/CIS/h2_cis_quack_18.out
Normal file
File diff suppressed because it is too large
Load Diff
2631
output/H2/CIS/h2_cis_quack_19.out
Normal file
2631
output/H2/CIS/h2_cis_quack_19.out
Normal file
File diff suppressed because it is too large
Load Diff
2580
output/H2/CIS/h2_cis_quack_2.out
Normal file
2580
output/H2/CIS/h2_cis_quack_2.out
Normal file
File diff suppressed because it is too large
Load Diff
2625
output/H2/CIS/h2_cis_quack_20.out
Normal file
2625
output/H2/CIS/h2_cis_quack_20.out
Normal file
File diff suppressed because it is too large
Load Diff
2619
output/H2/CIS/h2_cis_quack_21.out
Normal file
2619
output/H2/CIS/h2_cis_quack_21.out
Normal file
File diff suppressed because it is too large
Load Diff
2616
output/H2/CIS/h2_cis_quack_22.out
Normal file
2616
output/H2/CIS/h2_cis_quack_22.out
Normal file
File diff suppressed because it is too large
Load Diff
2620
output/H2/CIS/h2_cis_quack_23.out
Normal file
2620
output/H2/CIS/h2_cis_quack_23.out
Normal file
File diff suppressed because it is too large
Load Diff
2611
output/H2/CIS/h2_cis_quack_24.out
Normal file
2611
output/H2/CIS/h2_cis_quack_24.out
Normal file
File diff suppressed because it is too large
Load Diff
2622
output/H2/CIS/h2_cis_quack_25.out
Normal file
2622
output/H2/CIS/h2_cis_quack_25.out
Normal file
File diff suppressed because it is too large
Load Diff
2622
output/H2/CIS/h2_cis_quack_26.out
Normal file
2622
output/H2/CIS/h2_cis_quack_26.out
Normal file
File diff suppressed because it is too large
Load Diff
2623
output/H2/CIS/h2_cis_quack_27.out
Normal file
2623
output/H2/CIS/h2_cis_quack_27.out
Normal file
File diff suppressed because it is too large
Load Diff
2617
output/H2/CIS/h2_cis_quack_28.out
Normal file
2617
output/H2/CIS/h2_cis_quack_28.out
Normal file
File diff suppressed because it is too large
Load Diff
2616
output/H2/CIS/h2_cis_quack_29.out
Normal file
2616
output/H2/CIS/h2_cis_quack_29.out
Normal file
File diff suppressed because it is too large
Load Diff
2578
output/H2/CIS/h2_cis_quack_3.out
Normal file
2578
output/H2/CIS/h2_cis_quack_3.out
Normal file
File diff suppressed because it is too large
Load Diff
2615
output/H2/CIS/h2_cis_quack_30.out
Normal file
2615
output/H2/CIS/h2_cis_quack_30.out
Normal file
File diff suppressed because it is too large
Load Diff
2604
output/H2/CIS/h2_cis_quack_31.out
Normal file
2604
output/H2/CIS/h2_cis_quack_31.out
Normal file
File diff suppressed because it is too large
Load Diff
2619
output/H2/CIS/h2_cis_quack_32.out
Normal file
2619
output/H2/CIS/h2_cis_quack_32.out
Normal file
File diff suppressed because it is too large
Load Diff
2622
output/H2/CIS/h2_cis_quack_33.out
Normal file
2622
output/H2/CIS/h2_cis_quack_33.out
Normal file
File diff suppressed because it is too large
Load Diff
2614
output/H2/CIS/h2_cis_quack_34.out
Normal file
2614
output/H2/CIS/h2_cis_quack_34.out
Normal file
File diff suppressed because it is too large
Load Diff
2613
output/H2/CIS/h2_cis_quack_35.out
Normal file
2613
output/H2/CIS/h2_cis_quack_35.out
Normal file
File diff suppressed because it is too large
Load Diff
2616
output/H2/CIS/h2_cis_quack_36.out
Normal file
2616
output/H2/CIS/h2_cis_quack_36.out
Normal file
File diff suppressed because it is too large
Load Diff
2616
output/H2/CIS/h2_cis_quack_37.out
Normal file
2616
output/H2/CIS/h2_cis_quack_37.out
Normal file
File diff suppressed because it is too large
Load Diff
2615
output/H2/CIS/h2_cis_quack_38.out
Normal file
2615
output/H2/CIS/h2_cis_quack_38.out
Normal file
File diff suppressed because it is too large
Load Diff
2615
output/H2/CIS/h2_cis_quack_39.out
Normal file
2615
output/H2/CIS/h2_cis_quack_39.out
Normal file
File diff suppressed because it is too large
Load Diff
2586
output/H2/CIS/h2_cis_quack_4.out
Normal file
2586
output/H2/CIS/h2_cis_quack_4.out
Normal file
File diff suppressed because it is too large
Load Diff
2615
output/H2/CIS/h2_cis_quack_40.out
Normal file
2615
output/H2/CIS/h2_cis_quack_40.out
Normal file
File diff suppressed because it is too large
Load Diff
2588
output/H2/CIS/h2_cis_quack_41.out
Normal file
2588
output/H2/CIS/h2_cis_quack_41.out
Normal file
File diff suppressed because it is too large
Load Diff
2606
output/H2/CIS/h2_cis_quack_42.out
Normal file
2606
output/H2/CIS/h2_cis_quack_42.out
Normal file
File diff suppressed because it is too large
Load Diff
2600
output/H2/CIS/h2_cis_quack_43.out
Normal file
2600
output/H2/CIS/h2_cis_quack_43.out
Normal file
File diff suppressed because it is too large
Load Diff
2606
output/H2/CIS/h2_cis_quack_44.out
Normal file
2606
output/H2/CIS/h2_cis_quack_44.out
Normal file
File diff suppressed because it is too large
Load Diff
2603
output/H2/CIS/h2_cis_quack_45.out
Normal file
2603
output/H2/CIS/h2_cis_quack_45.out
Normal file
File diff suppressed because it is too large
Load Diff
2613
output/H2/CIS/h2_cis_quack_46.out
Normal file
2613
output/H2/CIS/h2_cis_quack_46.out
Normal file
File diff suppressed because it is too large
Load Diff
2609
output/H2/CIS/h2_cis_quack_47.out
Normal file
2609
output/H2/CIS/h2_cis_quack_47.out
Normal file
File diff suppressed because it is too large
Load Diff
2613
output/H2/CIS/h2_cis_quack_48.out
Normal file
2613
output/H2/CIS/h2_cis_quack_48.out
Normal file
File diff suppressed because it is too large
Load Diff
2611
output/H2/CIS/h2_cis_quack_49.out
Normal file
2611
output/H2/CIS/h2_cis_quack_49.out
Normal file
File diff suppressed because it is too large
Load Diff
2583
output/H2/CIS/h2_cis_quack_5.out
Normal file
2583
output/H2/CIS/h2_cis_quack_5.out
Normal file
File diff suppressed because it is too large
Load Diff
2609
output/H2/CIS/h2_cis_quack_50.out
Normal file
2609
output/H2/CIS/h2_cis_quack_50.out
Normal file
File diff suppressed because it is too large
Load Diff
2609
output/H2/CIS/h2_cis_quack_51.out
Normal file
2609
output/H2/CIS/h2_cis_quack_51.out
Normal file
File diff suppressed because it is too large
Load Diff
2608
output/H2/CIS/h2_cis_quack_52.out
Normal file
2608
output/H2/CIS/h2_cis_quack_52.out
Normal file
File diff suppressed because it is too large
Load Diff
2608
output/H2/CIS/h2_cis_quack_53.out
Normal file
2608
output/H2/CIS/h2_cis_quack_53.out
Normal file
File diff suppressed because it is too large
Load Diff
2594
output/H2/CIS/h2_cis_quack_54.out
Normal file
2594
output/H2/CIS/h2_cis_quack_54.out
Normal file
File diff suppressed because it is too large
Load Diff
2588
output/H2/CIS/h2_cis_quack_55.out
Normal file
2588
output/H2/CIS/h2_cis_quack_55.out
Normal file
File diff suppressed because it is too large
Load Diff
2584
output/H2/CIS/h2_cis_quack_56.out
Normal file
2584
output/H2/CIS/h2_cis_quack_56.out
Normal file
File diff suppressed because it is too large
Load Diff
2588
output/H2/CIS/h2_cis_quack_57.out
Normal file
2588
output/H2/CIS/h2_cis_quack_57.out
Normal file
File diff suppressed because it is too large
Load Diff
2590
output/H2/CIS/h2_cis_quack_58.out
Normal file
2590
output/H2/CIS/h2_cis_quack_58.out
Normal file
File diff suppressed because it is too large
Load Diff
2586
output/H2/CIS/h2_cis_quack_59.out
Normal file
2586
output/H2/CIS/h2_cis_quack_59.out
Normal file
File diff suppressed because it is too large
Load Diff
2587
output/H2/CIS/h2_cis_quack_6.out
Normal file
2587
output/H2/CIS/h2_cis_quack_6.out
Normal file
File diff suppressed because it is too large
Load Diff
2588
output/H2/CIS/h2_cis_quack_60.out
Normal file
2588
output/H2/CIS/h2_cis_quack_60.out
Normal file
File diff suppressed because it is too large
Load Diff
2588
output/H2/CIS/h2_cis_quack_61.out
Normal file
2588
output/H2/CIS/h2_cis_quack_61.out
Normal file
File diff suppressed because it is too large
Load Diff
2594
output/H2/CIS/h2_cis_quack_62.out
Normal file
2594
output/H2/CIS/h2_cis_quack_62.out
Normal file
File diff suppressed because it is too large
Load Diff
2592
output/H2/CIS/h2_cis_quack_63.out
Normal file
2592
output/H2/CIS/h2_cis_quack_63.out
Normal file
File diff suppressed because it is too large
Load Diff
2586
output/H2/CIS/h2_cis_quack_64.out
Normal file
2586
output/H2/CIS/h2_cis_quack_64.out
Normal file
File diff suppressed because it is too large
Load Diff
2594
output/H2/CIS/h2_cis_quack_65.out
Normal file
2594
output/H2/CIS/h2_cis_quack_65.out
Normal file
File diff suppressed because it is too large
Load Diff
2590
output/H2/CIS/h2_cis_quack_66.out
Normal file
2590
output/H2/CIS/h2_cis_quack_66.out
Normal file
File diff suppressed because it is too large
Load Diff
2594
output/H2/CIS/h2_cis_quack_67.out
Normal file
2594
output/H2/CIS/h2_cis_quack_67.out
Normal file
File diff suppressed because it is too large
Load Diff
2587
output/H2/CIS/h2_cis_quack_68.out
Normal file
2587
output/H2/CIS/h2_cis_quack_68.out
Normal file
File diff suppressed because it is too large
Load Diff
2587
output/H2/CIS/h2_cis_quack_69.out
Normal file
2587
output/H2/CIS/h2_cis_quack_69.out
Normal file
File diff suppressed because it is too large
Load Diff
2589
output/H2/CIS/h2_cis_quack_7.out
Normal file
2589
output/H2/CIS/h2_cis_quack_7.out
Normal file
File diff suppressed because it is too large
Load Diff
2587
output/H2/CIS/h2_cis_quack_70.out
Normal file
2587
output/H2/CIS/h2_cis_quack_70.out
Normal file
File diff suppressed because it is too large
Load Diff
2585
output/H2/CIS/h2_cis_quack_71.out
Normal file
2585
output/H2/CIS/h2_cis_quack_71.out
Normal file
File diff suppressed because it is too large
Load Diff
2602
output/H2/CIS/h2_cis_quack_8.out
Normal file
2602
output/H2/CIS/h2_cis_quack_8.out
Normal file
File diff suppressed because it is too large
Load Diff
2607
output/H2/CIS/h2_cis_quack_9.out
Normal file
2607
output/H2/CIS/h2_cis_quack_9.out
Normal file
File diff suppressed because it is too large
Load Diff
71
output/H2/CIS/h2_cis_second_excitation
Normal file
71
output/H2/CIS/h2_cis_second_excitation
Normal file
@ -0,0 +1,71 @@
|
|||||||
|
15.041180
|
||||||
|
14.608851
|
||||||
|
14.211053
|
||||||
|
13.846077
|
||||||
|
13.511618
|
||||||
|
13.204998
|
||||||
|
12.800439
|
||||||
|
12.361626
|
||||||
|
11.943193
|
||||||
|
11.544004
|
||||||
|
11.163173
|
||||||
|
10.799954
|
||||||
|
10.453679
|
||||||
|
10.123738
|
||||||
|
9.809581
|
||||||
|
9.548952
|
||||||
|
9.368467
|
||||||
|
9.232554
|
||||||
|
9.127786
|
||||||
|
9.047057
|
||||||
|
8.985915
|
||||||
|
8.941227
|
||||||
|
8.910579
|
||||||
|
8.892010
|
||||||
|
8.883877
|
||||||
|
8.884790
|
||||||
|
8.893562
|
||||||
|
8.909173
|
||||||
|
8.930745
|
||||||
|
8.957514
|
||||||
|
8.988813
|
||||||
|
9.024054
|
||||||
|
9.062715
|
||||||
|
9.104329
|
||||||
|
9.148472
|
||||||
|
9.194770
|
||||||
|
9.242893
|
||||||
|
9.292546
|
||||||
|
9.343482
|
||||||
|
9.395483
|
||||||
|
9.448358
|
||||||
|
9.501951
|
||||||
|
9.556118
|
||||||
|
9.610739
|
||||||
|
9.665706
|
||||||
|
9.720929
|
||||||
|
9.776328
|
||||||
|
9.831833
|
||||||
|
9.887381
|
||||||
|
9.942917
|
||||||
|
9.998391
|
||||||
|
10.053755
|
||||||
|
10.108969
|
||||||
|
10.163992
|
||||||
|
10.218787
|
||||||
|
10.273318
|
||||||
|
10.327555
|
||||||
|
10.381467
|
||||||
|
10.435029
|
||||||
|
10.488217
|
||||||
|
10.541006
|
||||||
|
10.593378
|
||||||
|
10.645312
|
||||||
|
10.696788
|
||||||
|
10.747790
|
||||||
|
10.798299
|
||||||
|
10.848299
|
||||||
|
10.897773
|
||||||
|
10.946708
|
||||||
|
10.995088
|
||||||
|
11.042898
|
71
output/H2/CIS/h2_cis_seventh_excitation
Normal file
71
output/H2/CIS/h2_cis_seventh_excitation
Normal file
@ -0,0 +1,71 @@
|
|||||||
|
22.082550
|
||||||
|
21.553374
|
||||||
|
20.905995
|
||||||
|
20.121342
|
||||||
|
19.378671
|
||||||
|
18.693268
|
||||||
|
18.063751
|
||||||
|
17.485093
|
||||||
|
16.952781
|
||||||
|
16.463256
|
||||||
|
16.013337
|
||||||
|
15.599692
|
||||||
|
15.218779
|
||||||
|
14.867079
|
||||||
|
14.541398
|
||||||
|
14.713434
|
||||||
|
15.012325
|
||||||
|
15.256657
|
||||||
|
15.468691
|
||||||
|
15.658169
|
||||||
|
15.830584
|
||||||
|
15.989498
|
||||||
|
16.137434
|
||||||
|
16.276304
|
||||||
|
16.407643
|
||||||
|
16.532725
|
||||||
|
16.561382
|
||||||
|
16.539895
|
||||||
|
16.521414
|
||||||
|
16.505543
|
||||||
|
16.491966
|
||||||
|
16.480437
|
||||||
|
16.470753
|
||||||
|
16.462741
|
||||||
|
16.456231
|
||||||
|
16.451053
|
||||||
|
16.447027
|
||||||
|
16.443963
|
||||||
|
16.441673
|
||||||
|
16.439966
|
||||||
|
16.438664
|
||||||
|
16.437606
|
||||||
|
16.364529
|
||||||
|
16.281541
|
||||||
|
16.205650
|
||||||
|
16.137527
|
||||||
|
16.077592
|
||||||
|
16.092319
|
||||||
|
16.110341
|
||||||
|
16.126464
|
||||||
|
16.140854
|
||||||
|
16.153672
|
||||||
|
16.165079
|
||||||
|
16.175224
|
||||||
|
16.184252
|
||||||
|
16.192294
|
||||||
|
16.199472
|
||||||
|
16.205896
|
||||||
|
16.211666
|
||||||
|
16.216868
|
||||||
|
16.221578
|
||||||
|
16.225863
|
||||||
|
16.229780
|
||||||
|
16.233377
|
||||||
|
16.236697
|
||||||
|
16.239775
|
||||||
|
16.242639
|
||||||
|
16.245314
|
||||||
|
16.247822
|
||||||
|
16.250181
|
||||||
|
16.252406
|
71
output/H2/CIS/h2_cis_sixth_excitation
Normal file
71
output/H2/CIS/h2_cis_sixth_excitation
Normal file
@ -0,0 +1,71 @@
|
|||||||
|
18.875983
|
||||||
|
18.298126
|
||||||
|
17.765246
|
||||||
|
17.274667
|
||||||
|
16.823707
|
||||||
|
16.409731
|
||||||
|
16.030142
|
||||||
|
15.682379
|
||||||
|
15.363958
|
||||||
|
15.072574
|
||||||
|
14.806189
|
||||||
|
14.563086
|
||||||
|
14.341841
|
||||||
|
14.141257
|
||||||
|
13.960265
|
||||||
|
13.993315
|
||||||
|
14.116427
|
||||||
|
14.233798
|
||||||
|
14.345913
|
||||||
|
14.453138
|
||||||
|
14.555797
|
||||||
|
14.654216
|
||||||
|
14.748705
|
||||||
|
14.839540
|
||||||
|
14.926933
|
||||||
|
15.011027
|
||||||
|
15.091897
|
||||||
|
15.169580
|
||||||
|
15.244098
|
||||||
|
15.315470
|
||||||
|
15.383726
|
||||||
|
15.448901
|
||||||
|
15.511033
|
||||||
|
15.570150
|
||||||
|
15.626270
|
||||||
|
15.679401
|
||||||
|
15.729547
|
||||||
|
15.776705
|
||||||
|
15.820880
|
||||||
|
15.862086
|
||||||
|
15.900352
|
||||||
|
15.935726
|
||||||
|
15.968275
|
||||||
|
15.998085
|
||||||
|
16.025263
|
||||||
|
16.049934
|
||||||
|
16.072236
|
||||||
|
16.092319
|
||||||
|
16.110341
|
||||||
|
16.126464
|
||||||
|
16.140854
|
||||||
|
16.153672
|
||||||
|
16.165079
|
||||||
|
16.175224
|
||||||
|
16.184252
|
||||||
|
16.192294
|
||||||
|
16.199472
|
||||||
|
16.205896
|
||||||
|
16.211666
|
||||||
|
16.215715
|
||||||
|
16.215026
|
||||||
|
16.215940
|
||||||
|
16.218233
|
||||||
|
16.221732
|
||||||
|
16.226290
|
||||||
|
16.231778
|
||||||
|
16.238072
|
||||||
|
16.245042
|
||||||
|
16.247822
|
||||||
|
16.250181
|
||||||
|
16.252406
|
71
output/H2/CIS/h2_cis_tenth_excitation
Normal file
71
output/H2/CIS/h2_cis_tenth_excitation
Normal file
@ -0,0 +1,71 @@
|
|||||||
|
25.595847
|
||||||
|
24.949629
|
||||||
|
24.242040
|
||||||
|
23.490441
|
||||||
|
22.744505
|
||||||
|
22.034019
|
||||||
|
21.361645
|
||||||
|
20.724593
|
||||||
|
20.121458
|
||||||
|
19.552475
|
||||||
|
19.018103
|
||||||
|
18.517931
|
||||||
|
18.050521
|
||||||
|
17.613834
|
||||||
|
17.281508
|
||||||
|
17.149749
|
||||||
|
17.057193
|
||||||
|
16.975415
|
||||||
|
16.903011
|
||||||
|
16.838816
|
||||||
|
16.781924
|
||||||
|
16.731652
|
||||||
|
16.746079
|
||||||
|
16.774647
|
||||||
|
16.810043
|
||||||
|
16.850465
|
||||||
|
16.894271
|
||||||
|
16.939834
|
||||||
|
16.985343
|
||||||
|
17.028516
|
||||||
|
17.095136
|
||||||
|
17.197943
|
||||||
|
17.296918
|
||||||
|
17.390579
|
||||||
|
17.475745
|
||||||
|
17.544910
|
||||||
|
17.580204
|
||||||
|
17.555096
|
||||||
|
17.471176
|
||||||
|
17.358308
|
||||||
|
17.236836
|
||||||
|
17.115791
|
||||||
|
16.999369
|
||||||
|
16.889794
|
||||||
|
16.788352
|
||||||
|
16.695802
|
||||||
|
16.612546
|
||||||
|
16.538720
|
||||||
|
16.474233
|
||||||
|
16.425681
|
||||||
|
16.423135
|
||||||
|
16.420370
|
||||||
|
16.417421
|
||||||
|
16.414323
|
||||||
|
16.411114
|
||||||
|
16.407832
|
||||||
|
16.404511
|
||||||
|
16.401183
|
||||||
|
16.397877
|
||||||
|
16.394617
|
||||||
|
16.391423
|
||||||
|
16.388310
|
||||||
|
16.385291
|
||||||
|
16.382375
|
||||||
|
16.379567
|
||||||
|
16.376871
|
||||||
|
16.374287
|
||||||
|
16.371815
|
||||||
|
16.369454
|
||||||
|
16.367199
|
||||||
|
16.365049
|
71
output/H2/CIS/h2_cis_third_excitation
Normal file
71
output/H2/CIS/h2_cis_third_excitation
Normal file
@ -0,0 +1,71 @@
|
|||||||
|
15.941707
|
||||||
|
15.352842
|
||||||
|
14.791088
|
||||||
|
14.255224
|
||||||
|
13.745456
|
||||||
|
13.261115
|
||||||
|
12.923529
|
||||||
|
12.664860
|
||||||
|
12.427097
|
||||||
|
12.208689
|
||||||
|
12.008256
|
||||||
|
11.824481
|
||||||
|
11.656068
|
||||||
|
11.501747
|
||||||
|
11.360311
|
||||||
|
11.478522
|
||||||
|
11.655351
|
||||||
|
11.788998
|
||||||
|
11.894918
|
||||||
|
11.981630
|
||||||
|
12.054453
|
||||||
|
12.116950
|
||||||
|
12.171607
|
||||||
|
12.220249
|
||||||
|
12.264287
|
||||||
|
12.304871
|
||||||
|
12.342953
|
||||||
|
12.379306
|
||||||
|
12.414511
|
||||||
|
12.448931
|
||||||
|
12.482700
|
||||||
|
12.515733
|
||||||
|
12.547801
|
||||||
|
12.578625
|
||||||
|
12.607991
|
||||||
|
12.635826
|
||||||
|
12.662222
|
||||||
|
12.687396
|
||||||
|
12.711638
|
||||||
|
12.735239
|
||||||
|
12.758434
|
||||||
|
12.781371
|
||||||
|
12.804085
|
||||||
|
12.826492
|
||||||
|
12.848402
|
||||||
|
12.869540
|
||||||
|
12.889571
|
||||||
|
12.908134
|
||||||
|
12.924877
|
||||||
|
12.939484
|
||||||
|
12.951704
|
||||||
|
12.961368
|
||||||
|
12.968399
|
||||||
|
12.972817
|
||||||
|
12.974727
|
||||||
|
12.974307
|
||||||
|
12.971791
|
||||||
|
12.967444
|
||||||
|
12.961544
|
||||||
|
12.954369
|
||||||
|
12.946181
|
||||||
|
12.937218
|
||||||
|
12.927687
|
||||||
|
12.917766
|
||||||
|
12.907601
|
||||||
|
12.897310
|
||||||
|
12.886984
|
||||||
|
12.876694
|
||||||
|
12.866490
|
||||||
|
12.856408
|
||||||
|
12.846475
|
2696
output/H2/SF-BSE/h2_sf_bse_1.out
Normal file
2696
output/H2/SF-BSE/h2_sf_bse_1.out
Normal file
File diff suppressed because it is too large
Load Diff
2666
output/H2/SF-BSE/h2_sf_bse_10.out
Normal file
2666
output/H2/SF-BSE/h2_sf_bse_10.out
Normal file
File diff suppressed because it is too large
Load Diff
2659
output/H2/SF-BSE/h2_sf_bse_11.out
Normal file
2659
output/H2/SF-BSE/h2_sf_bse_11.out
Normal file
File diff suppressed because it is too large
Load Diff
2668
output/H2/SF-BSE/h2_sf_bse_12.out
Normal file
2668
output/H2/SF-BSE/h2_sf_bse_12.out
Normal file
File diff suppressed because it is too large
Load Diff
2664
output/H2/SF-BSE/h2_sf_bse_13.out
Normal file
2664
output/H2/SF-BSE/h2_sf_bse_13.out
Normal file
File diff suppressed because it is too large
Load Diff
2668
output/H2/SF-BSE/h2_sf_bse_14.out
Normal file
2668
output/H2/SF-BSE/h2_sf_bse_14.out
Normal file
File diff suppressed because it is too large
Load Diff
2669
output/H2/SF-BSE/h2_sf_bse_15.out
Normal file
2669
output/H2/SF-BSE/h2_sf_bse_15.out
Normal file
File diff suppressed because it is too large
Load Diff
2672
output/H2/SF-BSE/h2_sf_bse_16.out
Normal file
2672
output/H2/SF-BSE/h2_sf_bse_16.out
Normal file
File diff suppressed because it is too large
Load Diff
2674
output/H2/SF-BSE/h2_sf_bse_17.out
Normal file
2674
output/H2/SF-BSE/h2_sf_bse_17.out
Normal file
File diff suppressed because it is too large
Load Diff
Some files were not shown because too many files have changed in this diff Show More
Loading…
Reference in New Issue
Block a user