added data_very_last
This commit is contained in:
Emmanuel Giner
parent
15b4427308
commit
85e276b741
67
Data/data_very_last/G2_CIPSI_VDZ_LDA.dat
Normal file
67
Data/data_very_last/G2_CIPSI_VDZ_LDA.dat
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@ -0,0 +1,67 @@
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Be -14.658766593
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BeH -15.2343045579
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C -37.8197802357
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C2H2 -77.2558632862
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C2H4 -78.5080295196
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C2H6 -79.7427313058
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CH -38.4469682716
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CH2_1A1 -39.0960663801
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CH2_3B1 -39.1113136614
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CH3 -39.7933232887
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CH3Cl -499.848561738
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CH4 -40.4704776092
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CN -92.6413902458
|
||||
CO -113.220580314
|
||||
CO2 -188.416518428
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CS -435.980865249
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Cl -459.924207743
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Cl2 -919.921258302
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ClF -559.63835946
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ClO -534.999172545
|
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F -99.6399130183
|
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F2 -199.327836444
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H -0.4992784
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||||
H2CO -114.394465292
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H2O -76.3496289003
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H2O2 -151.400150151
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H2S -399.178351538
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H3COH -115.603939958
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H3CSH -438.446320042
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HCN -93.3447538671
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HCO -113.744401485
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HCl -460.585938855
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HF -100.34971208
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||||
HOCl -535.661261894
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Li -7.4690951363
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Li2 -14.9761041743
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LiF -107.315649485
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LiH -8.0564849727
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N -54.5483093861
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N2 -109.441137303
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N2H4 -111.749645242
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NH -55.1710744638
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NH2 -55.8209226652
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NH3 -56.4976888071
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NO -129.778137319
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Na -162.101506736
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Na2 -324.229152288
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NaCl -622.172646582
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O -75.0009900162
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O2 -150.18017386
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OH -75.6598853258
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P -341.073920951
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P2 -682.310511476
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PH2 -342.303528221
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PH3 -342.937277483
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S -397.903901408
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S2 -795.948371624
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||||
SO -473.067849879
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SO2 -548.22937956
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Si -289.186928742
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Si2 -578.479072925
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Si2H6 -582.183648524
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SiH2_1A1 -290.419227991
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SiH2_3B1 -290.386510203
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SiH3 -291.031907081
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SiH4 -291.681378888
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SiO -364.458879274
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67
Data/data_very_last/G2_CIPSI_VDZ_LDA_valence.dat
Normal file
67
Data/data_very_last/G2_CIPSI_VDZ_LDA_valence.dat
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@ -0,0 +1,67 @@
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Be -14.658766593
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BeH -15.2343045579
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C -37.7796936466
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C2H2 -77.1781436251
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C2H4 -78.4303802666
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C2H6 -79.6654075747
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CH -38.4076537859
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CH2_1A1 -39.0571773203
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CH2_3B1 -39.071971043
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CH3 -39.7545171576
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CH3Cl -499.548500532
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CH4 -40.4319776891
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CN -92.5625068278
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CO -113.141722591
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CO2 -188.298627151
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CS -435.682061276
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Cl -459.662123209
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Cl2 -919.397931613
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ClF -559.337388396
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ClO -534.697987692
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F -99.6002884576
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F2 -199.249030627
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H -0.4992784
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H2CO -114.316151949
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H2O -76.3100569966
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H2O2 -151.320966653
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H2S -398.919689739
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H3COH -115.525787588
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H3CSH -438.148755144
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HCN -93.2663879907
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HCO -113.66578243
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HCl -460.324826333
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HF -100.310255024
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HOCl -535.360199112
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Li -7.4690951363
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Li2 -14.9761041743
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LiF -107.276254494
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LiH -8.0564849727
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N -54.5072439107
|
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N2 -109.362027856
|
||||
N2H4 -111.670942162
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NH -55.1309884904
|
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NH2 -55.7814057023
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NH3 -56.4584649976
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NO -129.698871116
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Na -162.064060097
|
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Na2 -324.154237806
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NaCl -621.87385428
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O -74.9606480623
|
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O2 -150.1005774
|
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OH -75.6200870748
|
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P -340.814580414
|
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P2 -681.794962832
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PH2 -342.046457248
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PH3 -342.681129931
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S -397.643110165
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S2 -795.428401027
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SO -472.768541769
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SO2 -547.89220633
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Si -288.9299838
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Si2 -577.966873532
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Si2H6 -581.675731737
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SiH2_1A1 -290.1639747
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SiH2_3B1 -290.130890986
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SiH3 -290.777228005
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SiH4 -291.427565725
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SiO -364.163580932
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67
Data/data_very_last/G2_CIPSI_VDZ_PBE.dat
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67
Data/data_very_last/G2_CIPSI_VDZ_PBE.dat
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@ -0,0 +1,67 @@
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Be -14.6525934869
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BeH -15.2280885885
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C -37.8115711393
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C2H2 -77.2453651101
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C2H4 -78.4964272714
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C2H6 -79.7303607719
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CH -38.4391925064
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CH2_1A1 -39.0885688023
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CH2_3B1 -39.1039818471
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CH3 -39.7861220025
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CH3Cl -499.889445366
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CH4 -40.4631845902
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CN -92.6317159564
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CO -113.215605602
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CO2 -188.414102463
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CS -436.016730882
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Cl -459.970019263
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Cl2 -920.015615574
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ClF -559.688983676
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ClO -535.045389793
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F -99.6420744598
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F2 -199.334103074
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H -0.4992784
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H2CO -114.388691636
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H2O -76.3483672952
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H2O2 -151.398132836
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H2S -399.218235461
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H3COH -115.597284513
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H3CSH -438.481187642
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HCN -93.336430558
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HCO -113.738644586
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HCl -460.632433214
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HF -100.353131806
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HOCl -535.70754441
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Li -7.4644822742
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Li2 -14.9657649998
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LiF -107.313192739
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LiH -8.0500893996
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N -54.5407047121
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N2 -109.435444385
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N2H4 -111.741694052
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NH -55.1646850534
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NH2 -55.8154688926
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NH3 -56.4928570394
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NO -129.77422506
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Na -162.118111549
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Na2 -324.261835126
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NaCl -622.235185226
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O -74.9975227743
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O2 -150.178213573
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OH -75.6576590563
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P -341.107757102
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P2 -682.381844296
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PH2 -342.337356423
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PH3 -342.970940803
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S -397.943062719
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S2 -796.030887759
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SO -473.108433586
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SO2 -548.27283586
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Si -289.216363721
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Si2 -578.539048878
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Si2H6 -582.242992751
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SiH2_1A1 -290.447730582
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SiH2_3B1 -290.415934707
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SiH3 -291.060735371
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SiH4 -291.709500264
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SiO -364.488829039
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67
Data/data_very_last/G2_CIPSI_VDZ_PBE_new.dat
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67
Data/data_very_last/G2_CIPSI_VDZ_PBE_new.dat
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@ -0,0 +1,67 @@
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Be -14.6613711695
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BeH -15.2440216707
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C -37.8361146193
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C2H2 -77.3337845276
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C2H4 -78.5910416515
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C2H6 -79.8344982648
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CH -38.4751804915
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CH2_1A1 -39.1342918521
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CH2_3B1 -39.1449061165
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CH3 -39.8370779798
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CH3Cl -500.037850678
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CH4 -40.5208787054
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CN -92.7200694872
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CO -113.329130159
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CO2 -188.611753688
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CS -436.127825436
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Cl -460.06088725
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Cl2 -920.216921623
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ClF -559.902240503
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||||
ClO -535.232199676
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||||
F -99.7422016591
|
||||
F2 -199.550099721
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||||
H -0.49980981
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||||
H2CO -114.516342609
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H2O -76.4474591847
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||||
H2O2 -151.578279321
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H2S -399.308392517
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H3COH -115.741287917
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H3CSH -438.618436197
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HCN -93.4346348191
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HCO -113.858884399
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HCl -460.73407717
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HF -100.471804859
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HOCl -535.899863442
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Li -7.4791371169
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Li2 -14.9984290693
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LiF -107.445525166
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LiH -8.0739851794
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N -54.5811364841
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||||
N2 -109.547028303
|
||||
N2H4 -111.88249767
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NH -55.2196354688
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NH2 -55.8831333485
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NH3 -56.5713476663
|
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NO -129.906003972
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Na -162.14822431
|
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Na2 -324.326422743
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NaCl -622.368493718
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O -75.0673947822
|
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O2 -150.334195815
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OH -75.7432137126
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P -341.153212569
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P2 -682.502250364
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PH2 -342.402592215
|
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PH3 -343.043610188
|
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S -398.012509338
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S2 -796.195921827
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SO -473.279840836
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SO2 -548.556210058
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Si -289.25007179
|
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Si2 -578.619404919
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Si2H6 -582.361857504
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SiH2_1A1 -290.498164427
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SiH2_3B1 -290.462725651
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SiH3 -291.115844584
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SiH4 -291.771664284
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SiO -364.626649585
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67
Data/data_very_last/G2_CIPSI_VDZ_PBE_new_valence.dat
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67
Data/data_very_last/G2_CIPSI_VDZ_PBE_new_valence.dat
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@ -0,0 +1,67 @@
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Be -14.6613711695
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BeH -15.2440216707
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C -37.7960731177
|
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C2H2 -77.256758553
|
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C2H4 -78.5141772406
|
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C2H6 -79.7579307327
|
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CH -38.4360535397
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CH2_1A1 -39.0956935497
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CH2_3B1 -39.1057455271
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CH3 -39.7985510526
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CH3Cl -499.669723896
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CH4 -40.482690383
|
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CN -92.6412946145
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CO -113.250087599
|
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CO2 -188.493333858
|
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CS -435.767201392
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Cl -459.730331712
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Cl2 -919.556290977
|
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ClF -559.532319496
|
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ClO -534.861780465
|
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F -99.7019767558
|
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F2 -199.470571888
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H -0.49980981
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H2CO -114.43796278
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H2O -76.4075460765
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H2O2 -151.498174595
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H2S -398.987409438
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H3COH -115.663208773
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H3CSH -438.259041459
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HCN -93.3562249482
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HCO -113.780220444
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HCl -460.404405528
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HF -100.43229857
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HOCl -535.529715568
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Li -7.4791371169
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Li2 -14.9984290693
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LiF -107.406240115
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LiH -8.0739851794
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N -54.5385521403
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N2 -109.467250065
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N2H4 -111.803458985
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NH -55.1786180402
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NH2 -55.8431238468
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NH3 -56.5319229539
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NO -129.82592368
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Na -162.121631843
|
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Na2 -324.273133551
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NaCl -622.012414688
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O -75.0256756403
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O2 -150.253392493
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OH -75.7026671944
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P -340.838640489
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P2 -681.875085913
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PH2 -342.08967382
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PH3 -342.731330568
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S -397.689896618
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S2 -795.5523455
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SO -472.918124399
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SO2 -548.156079983
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Si -288.943925862
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Si2 -578.008400017
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Si2H6 -581.753563475
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SiH2_1A1 -290.192996461
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SiH2_3B1 -290.157513424
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SiH3 -290.811196151
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SiH4 -291.467649274
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SiO -364.28086325
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67
Data/data_very_last/G2_CIPSI_VDZ_PBE_valence.dat
Normal file
67
Data/data_very_last/G2_CIPSI_VDZ_PBE_valence.dat
Normal file
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@ -0,0 +1,67 @@
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Be -14.6525934869
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BeH -15.2280885885
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C -37.7721441607
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C2H2 -77.1685644112
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C2H4 -78.4198948025
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C2H6 -79.6541916955
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CH -38.4004658932
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CH2_1A1 -39.0502605065
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CH2_3B1 -39.0651973251
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CH3 -39.7478246677
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CH3Cl -499.533545812
|
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CH4 -40.4251655563
|
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CN -92.5527043966
|
||||
CO -113.136172694
|
||||
CO2 -188.294621736
|
||||
CS -435.668665676
|
||||
Cl -459.65156158
|
||||
Cl2 -919.379148215
|
||||
ClF -559.330116491
|
||||
ClO -534.686474858
|
||||
F -99.601087381
|
||||
F2 -199.252564278
|
||||
H -0.4992784
|
||||
H2CO -114.309827262
|
||||
H2O -76.3078040623
|
||||
H2O2 -151.316736015
|
||||
H2S -398.909530684
|
||||
H3COH -115.518747517
|
||||
H3CSH -438.134267169
|
||||
HCN -93.2578922602
|
||||
HCO -113.659504008
|
||||
HCl -460.314812051
|
||||
HF -100.312596604
|
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HOCl -535.348814401
|
||||
Li -7.4644822742
|
||||
Li2 -14.9657649998
|
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LiF -107.272764884
|
||||
LiH -8.0500893996
|
||||
N -54.4986466632
|
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N2 -109.355217359
|
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N2H4 -111.662248129
|
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NH -55.1237971238
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NH2 -55.7753567176
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NH3 -56.4532067718
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NO -129.693320568
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Na -162.090168414
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Na2 -324.20583442
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NaCl -621.889758947
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O -74.9556404776
|
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O2 -150.096245317
|
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OH -75.6166377093
|
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P -340.80577349
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P2 -681.779764128
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PH2 -342.037011935
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PH3 -342.671243383
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S -397.632766135
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S2 -795.411797912
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SO -472.758321295
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SO2 -547.883560823
|
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Si -288.92319477
|
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Si2 -577.953909389
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Si2H6 -581.660794869
|
||||
SiH2_1A1 -290.155628164
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SiH2_3B1 -290.123753863
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SiH3 -290.769139726
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SiH4 -291.418537313
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SiO -364.155301338
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67
Data/data_very_last/G2_CIPSI_VTZ_LDA.dat
Normal file
67
Data/data_very_last/G2_CIPSI_VTZ_LDA.dat
Normal file
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@ -0,0 +1,67 @@
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Be -14.6566482432
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BeH -15.2363956242
|
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C -37.8209691195
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C2H2 -77.2738317655
|
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C2H4 -78.5264858272
|
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C2H6 -79.7643434962
|
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CH -38.4523586662
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CH2_1A1 -39.1053988229
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CH2_3B1 -39.1190289087
|
||||
CH3 -39.8046546091
|
||||
CH3Cl -499.882288463
|
||||
CH4 -40.4835535808
|
||||
CN -92.6611906884
|
||||
CO -113.257863809
|
||||
CO2 -188.489142796
|
||||
CS -435.999228769
|
||||
Cl -459.944121698
|
||||
Cl2 -919.975561737
|
||||
ClF -559.722691404
|
||||
ClO -535.067659825
|
||||
F -99.6873563717
|
||||
F2 -199.433868614
|
||||
H -0.49980981
|
||||
H2CO -114.4371946
|
||||
H2O -76.3944142522
|
||||
H2O2 -151.479342607
|
||||
H2S -399.199139336
|
||||
H3COH -115.655758216
|
||||
H3CSH -438.475514001
|
||||
HCN -93.3688423926
|
||||
HCO -113.784794377
|
||||
HCl -460.611619679
|
||||
HF -100.40880113
|
||||
HOCl -535.729470221
|
||||
Li -7.4712374899
|
||||
Li2 -14.9814900748
|
||||
LiF -107.375369303
|
||||
LiH -8.0633183126
|
||||
N -54.5594919806
|
||||
N2 -109.474597126
|
||||
N2H4 -111.798413951
|
||||
NH -55.1888963781
|
||||
NH2 -55.8447029971
|
||||
NH3 -56.5264990405
|
||||
NO -129.826155752
|
||||
Na -162.10420305
|
||||
Na2 -324.23596499
|
||||
NaCl -622.200966324
|
||||
O -75.0299455567
|
||||
O2 -150.246474012
|
||||
OH -75.6972200122
|
||||
P -341.067433221
|
||||
P2 -682.313788823
|
||||
PH2 -342.30659377
|
||||
PH3 -342.94325669
|
||||
S -397.913817293
|
||||
S2 -795.987900794
|
||||
SO -473.131440259
|
||||
SO2 -548.353933483
|
||||
Si -289.168548304
|
||||
Si2 -578.450132336
|
||||
Si2H6 -582.17135007
|
||||
SiH2_1A1 -290.408522017
|
||||
SiH2_3B1 -290.374951508
|
||||
SiH3 -291.023458239
|
||||
SiH4 -291.675256531
|
||||
SiO -364.493624732
|
||||
67
Data/data_very_last/G2_CIPSI_VTZ_LDA_valence.dat
Normal file
67
Data/data_very_last/G2_CIPSI_VTZ_LDA_valence.dat
Normal file
|
|
@ -0,0 +1,67 @@
|
|||
Be -14.6566482432
|
||||
BeH -15.2363956242
|
||||
C -37.7895155394
|
||||
C2H2 -77.2184542682
|
||||
C2H4 -78.4716054761
|
||||
C2H6 -79.7103638251
|
||||
CH -38.4227522267
|
||||
CH2_1A1 -39.0769231809
|
||||
CH2_3B1 -39.0906565537
|
||||
CH3 -39.7771506971
|
||||
CH3Cl -499.618877889
|
||||
CH4 -40.4566802417
|
||||
CN -92.6022834423
|
||||
CO -113.198664481
|
||||
CO2 -188.401973149
|
||||
CS -435.733637662
|
||||
Cl -459.706606404
|
||||
Cl2 -919.502177008
|
||||
ClF -559.455679589
|
||||
ClO -534.800482426
|
||||
F -99.6566147562
|
||||
F2 -199.373122764
|
||||
H -0.49980981
|
||||
H2CO -114.379956288
|
||||
H2O -76.3648827828
|
||||
H2O2 -151.419703898
|
||||
H2S -398.96423615
|
||||
H3COH -115.599149085
|
||||
H3CSH -438.213617608
|
||||
HCN -93.311762825
|
||||
HCO -113.72656703
|
||||
HCl -460.375196094
|
||||
HF -100.37884034
|
||||
HOCl -535.463146217
|
||||
Li -7.4712374899
|
||||
Li2 -14.9814900748
|
||||
LiF -107.345303019
|
||||
LiH -8.0633183126
|
||||
N -54.5279421554
|
||||
N2 -109.415857472
|
||||
N2H4 -111.741005996
|
||||
NH -55.158654154
|
||||
NH2 -55.8154463993
|
||||
NH3 -56.4981550035
|
||||
NO -129.76645508
|
||||
Na -162.067384702
|
||||
Na2 -324.162312308
|
||||
NaCl -621.927716723
|
||||
O -74.9986449429
|
||||
O2 -150.185951032
|
||||
OH -75.6669430577
|
||||
P -340.833273156
|
||||
P2 -681.849112467
|
||||
PH2 -342.075143497
|
||||
PH3 -342.713183037
|
||||
S -397.676329379
|
||||
S2 -795.515569606
|
||||
SO -472.864933618
|
||||
SO2 -548.0591924
|
||||
Si -288.940787265
|
||||
Si2 -577.996838158
|
||||
Si2H6 -581.725684774
|
||||
SiH2_1A1 -290.182962709
|
||||
SiH2_3B1 -290.149325305
|
||||
SiH3 -290.799237561
|
||||
SiH4 -291.452508132
|
||||
SiO -364.236812781
|
||||
67
Data/data_very_last/G2_CIPSI_VTZ_PBE.dat
Normal file
67
Data/data_very_last/G2_CIPSI_VTZ_PBE.dat
Normal file
|
|
@ -0,0 +1,67 @@
|
|||
Be -14.6547092345
|
||||
BeH -15.2346989398
|
||||
C -37.8198524069
|
||||
C2H2 -77.2729785173
|
||||
C2H4 -78.5253802205
|
||||
C2H6 -79.7632027515
|
||||
CH -38.4512837768
|
||||
CH2_1A1 -39.1041631916
|
||||
CH2_3B1 -39.1182772683
|
||||
CH3 -39.8035185851
|
||||
CH3Cl -499.935554073
|
||||
CH4 -40.4821351121
|
||||
CN -92.661409947
|
||||
CO -113.260524653
|
||||
CO2 -188.496123229
|
||||
CS -436.046256029
|
||||
Cl -459.996260259
|
||||
Cl2 -920.081454225
|
||||
ClF -559.780587803
|
||||
ClO -535.122954253
|
||||
F -99.6918754132
|
||||
F2 -199.443646858
|
||||
H -0.49980981
|
||||
H2CO -114.439426518
|
||||
H2O -76.3963221011
|
||||
H2O2 -151.484138522
|
||||
H2S -399.246014037
|
||||
H3COH -115.657748852
|
||||
H3CSH -438.523643364
|
||||
HCN -93.3694134549
|
||||
HCO -113.787205197
|
||||
HCl -460.664043356
|
||||
HF -100.414013246
|
||||
HOCl -535.785659067
|
||||
Li -7.4685922849
|
||||
Li2 -14.9758939758
|
||||
LiF -107.377182839
|
||||
LiH -8.0602176739
|
||||
N -54.5592497446
|
||||
N2 -109.476542892
|
||||
N2H4 -111.799897495
|
||||
NH -55.1888598531
|
||||
NH2 -55.8447204911
|
||||
NH3 -56.5264961537
|
||||
NO -129.829501365
|
||||
Na -162.123439013
|
||||
Na2 -324.274646989
|
||||
NaCl -622.272422874
|
||||
O -75.0313868936
|
||||
O2 -150.251219976
|
||||
OH -75.6989565762
|
||||
P -341.109565061
|
||||
P2 -682.398545233
|
||||
PH2 -342.348773118
|
||||
PH3 -342.98544348
|
||||
S -397.960307349
|
||||
S2 -796.082642553
|
||||
SO -473.181406996
|
||||
SO2 -548.409279177
|
||||
Si -289.205546455
|
||||
Si2 -578.524142778
|
||||
Si2H6 -582.246872547
|
||||
SiH2_1A1 -290.445299677
|
||||
SiH2_3B1 -290.412498421
|
||||
SiH3 -291.060833712
|
||||
SiH4 -291.712386829
|
||||
SiO -364.533348073
|
||||
67
Data/data_very_last/G2_CIPSI_VTZ_PBE_new.dat
Normal file
67
Data/data_very_last/G2_CIPSI_VTZ_PBE_new.dat
Normal file
|
|
@ -0,0 +1,67 @@
|
|||
Be -14.6563749688
|
||||
BeH -15.2362106668
|
||||
C -37.8220184616
|
||||
C2H2 -77.2775733029
|
||||
C2H4 -78.529823778
|
||||
C2H6 -79.7672797489
|
||||
CH -38.4538581321
|
||||
CH2_1A1 -39.106997089
|
||||
CH2_3B1 -39.1203646501
|
||||
CH3 -39.8059569728
|
||||
CH3Cl -499.951876747
|
||||
CH4 -40.4847839841
|
||||
CN -92.666806485
|
||||
CO -113.266311965
|
||||
CO2 -188.503887387
|
||||
CS -436.063414145
|
||||
Cl -460.011347469
|
||||
Cl2 -920.111059507
|
||||
ClF -559.79928593
|
||||
ClO -535.140867149
|
||||
F -99.6954883065
|
||||
F2 -199.451334824
|
||||
H -0.49980981
|
||||
H2CO -114.445059124
|
||||
H2O -76.4000367382
|
||||
H2O2 -151.490694891
|
||||
H2S -399.260861664
|
||||
H3COH -115.663040934
|
||||
H3CSH -438.53918747
|
||||
HCN -93.3746885929
|
||||
HCO -113.792651703
|
||||
HCl -460.679206287
|
||||
HF -100.41757611
|
||||
HOCl -535.803125041
|
||||
Li -7.4698381216
|
||||
Li2 -14.9785868156
|
||||
LiF -107.382269831
|
||||
LiH -8.0617230592
|
||||
N -54.5614197576
|
||||
N2 -109.48244383
|
||||
N2H4 -111.805172643
|
||||
NH -55.1914922668
|
||||
NH2 -55.8477001659
|
||||
NH3 -56.5296881686
|
||||
NO -129.835621286
|
||||
Na -162.138286842
|
||||
Na2 -324.304457581
|
||||
NaCl -622.302151288
|
||||
O -75.0343811124
|
||||
O2 -150.257317358
|
||||
OH -75.7023864152
|
||||
P -341.123469088
|
||||
P2 -682.427274159
|
||||
PH2 -342.36297617
|
||||
PH3 -342.999770288
|
||||
S -397.974923338
|
||||
S2 -796.111481128
|
||||
SO -473.198790328
|
||||
SO2 -548.428432697
|
||||
Si -289.219332173
|
||||
Si2 -578.55169489
|
||||
Si2H6 -582.273479752
|
||||
SiH2_1A1 -290.459489331
|
||||
SiH2_3B1 -290.425945916
|
||||
SiH3 -291.074534134
|
||||
SiH4 -291.726298532
|
||||
SiO -364.550536169
|
||||
67
Data/data_very_last/G2_CIPSI_VTZ_PBE_new_valence.dat
Normal file
67
Data/data_very_last/G2_CIPSI_VTZ_PBE_new_valence.dat
Normal file
|
|
@ -0,0 +1,67 @@
|
|||
Be -14.6563749688
|
||||
BeH -15.2362106668
|
||||
C -37.7872780496
|
||||
C2H2 -77.2152936755
|
||||
C2H4 -78.4680962651
|
||||
C2H6 -79.7064789227
|
||||
CH -38.4207306213
|
||||
CH2_1A1 -39.0750045473
|
||||
CH2_3B1 -39.0885275584
|
||||
CH3 -39.7750795905
|
||||
CH3Cl -499.612829076
|
||||
CH4 -40.4545844577
|
||||
CN -92.5991550272
|
||||
CO -113.196786257
|
||||
CO2 -188.399549895
|
||||
CS -435.728556305
|
||||
Cl -459.701884763
|
||||
Cl2 -919.4935353
|
||||
ClF -559.452095066
|
||||
ClO -534.795149517
|
||||
F -99.6567399836
|
||||
F2 -199.374557324
|
||||
H -0.49980981
|
||||
H2CO -114.377643428
|
||||
H2O -76.3638432216
|
||||
H2O2 -151.417779381
|
||||
H2S -398.960055722
|
||||
H3COH -115.596379619
|
||||
H3CSH -438.207819953
|
||||
HCN -93.3088292446
|
||||
HCO -113.724202847
|
||||
HCl -460.370778866
|
||||
HF -100.379540501
|
||||
HOCl -535.457941712
|
||||
Li -7.4698381216
|
||||
Li2 -14.9785868156
|
||||
LiF -107.344194702
|
||||
LiH -8.0617230592
|
||||
N -54.5248644749
|
||||
N2 -109.413292944
|
||||
N2H4 -111.737352158
|
||||
NH -55.1560771819
|
||||
NH2 -55.8132389927
|
||||
NH3 -56.4961683915
|
||||
NO -129.764079013
|
||||
Na -162.111043788
|
||||
Na2 -324.249731169
|
||||
NaCl -621.9667008
|
||||
O -74.9965361172
|
||||
O2 -150.183426758
|
||||
OH -75.6654828412
|
||||
P -340.829885423
|
||||
P2 -681.84316009
|
||||
PH2 -342.071685409
|
||||
PH3 -342.709658671
|
||||
S -397.671891486
|
||||
S2 -795.508065841
|
||||
SO -472.86012026
|
||||
SO2 -548.054714646
|
||||
Si -288.938586244
|
||||
Si2 -577.9922153
|
||||
Si2H6 -581.720351355
|
||||
SiH2_1A1 -290.180468017
|
||||
SiH2_3B1 -290.146890808
|
||||
SiH3 -290.796610012
|
||||
SiH4 -291.449728423
|
||||
SiO -364.233640665
|
||||
67
Data/data_very_last/G2_CIPSI_VTZ_PBE_valence.dat
Normal file
67
Data/data_very_last/G2_CIPSI_VTZ_PBE_valence.dat
Normal file
|
|
@ -0,0 +1,67 @@
|
|||
Be -14.6547092345
|
||||
BeH -15.2346989398
|
||||
C -37.7857022952
|
||||
C2H2 -77.2112490328
|
||||
C2H4 -78.4642283602
|
||||
C2H6 -79.7029640654
|
||||
CH -38.41863323
|
||||
CH2_1A1 -39.0725615543
|
||||
CH2_3B1 -39.0868334388
|
||||
CH3 -39.7729438705
|
||||
CH3Cl -499.607652002
|
||||
CH4 -40.4521804701
|
||||
CN -92.5943243902
|
||||
CO -113.191455847
|
||||
CO2 -188.392279476
|
||||
CS -435.723075087
|
||||
Cl -459.69765564
|
||||
Cl2 -919.485633344
|
||||
ClF -559.444168639
|
||||
ClO -534.788163839
|
||||
F -99.653096277
|
||||
F2 -199.366663409
|
||||
H -0.49980981
|
||||
H2CO -114.372353627
|
||||
H2O -76.3601309753
|
||||
H2O2 -151.411327572
|
||||
H2S -398.956455898
|
||||
H3COH -115.5914124
|
||||
H3CSH -438.203917776
|
||||
HCN -93.3040532657
|
||||
HCO -113.719158505
|
||||
HCl -460.366398843
|
||||
HF -100.375863657
|
||||
HOCl -535.451443192
|
||||
Li -7.4685922849
|
||||
Li2 -14.9758939758
|
||||
LiF -107.338939963
|
||||
LiH -8.0602176739
|
||||
N -54.5231662807
|
||||
N2 -109.407823187
|
||||
N2H4 -111.732470415
|
||||
NH -55.1537826255
|
||||
NH2 -55.8104923819
|
||||
NH3 -56.4931228267
|
||||
NO -129.75826964
|
||||
Na -162.094728797
|
||||
Na2 -324.216964316
|
||||
NaCl -621.946224694
|
||||
O -74.9937650646
|
||||
O2 -150.177546452
|
||||
OH -75.6621433345
|
||||
P -340.827844531
|
||||
P2 -681.837877441
|
||||
PH2 -342.069194177
|
||||
PH3 -342.706988075
|
||||
S -397.668655116
|
||||
S2 -795.501769677
|
||||
SO -472.854080194
|
||||
SO2 -548.047029878
|
||||
Si -288.937074358
|
||||
Si2 -577.989065785
|
||||
Si2H6 -581.717846168
|
||||
SiH2_1A1 -290.17846286
|
||||
SiH2_3B1 -290.145628665
|
||||
SiH3 -290.795013719
|
||||
SiH4 -291.447837181
|
||||
SiO -364.228695976
|
||||
67
Data/data_very_last/G2_HF_VDZ_LDA.dat
Normal file
67
Data/data_very_last/G2_HF_VDZ_LDA.dat
Normal file
|
|
@ -0,0 +1,67 @@
|
|||
Be -14.6585406247
|
||||
BeH -15.2343774652
|
||||
C -37.8201412348
|
||||
C2H2 -77.2557285337
|
||||
C2H4 -78.5080730944
|
||||
C2H6 -79.7430245512
|
||||
CH -38.4473666095
|
||||
CH2_1A1 -39.0964886879
|
||||
CH2_3B1 -39.1115613682
|
||||
CH3 -39.7936005486
|
||||
CH3Cl -499.84894777
|
||||
CH4 -40.4706229754
|
||||
CN -92.641098214
|
||||
CO -113.220826408
|
||||
CO2 -188.417049881
|
||||
CS -435.980925699
|
||||
Cl -459.924356974
|
||||
Cl2 -919.921357266
|
||||
ClF -559.63867001
|
||||
ClO -534.999389168
|
||||
F -99.6402657211
|
||||
F2 -199.328206883
|
||||
H -0.4992784
|
||||
H2CO -114.394991265
|
||||
H2O -76.35004945
|
||||
H2O2 -151.400760271
|
||||
H2S -399.17843002
|
||||
H3COH -115.604486076
|
||||
H3CSH -438.446599171
|
||||
HCN -93.3446308764
|
||||
HCO -113.744872778
|
||||
HCl -460.586079218
|
||||
HF -100.350156676
|
||||
HOCl -535.661641538
|
||||
Li -7.469096581
|
||||
Li2 -14.9761436226
|
||||
LiF -107.31667099
|
||||
LiH -8.056644061
|
||||
N -54.5485362096
|
||||
N2 -109.440755463
|
||||
N2H4 -111.750095098
|
||||
NH -55.171519061
|
||||
NH2 -55.8213076104
|
||||
NH3 -56.497966614
|
||||
NO -129.778153703
|
||||
Na -162.101627237
|
||||
Na2 -324.22941437
|
||||
NaCl -622.1731679
|
||||
O -75.0013560725
|
||||
O2 -150.180173734
|
||||
OH -75.6603310832
|
||||
P -341.073726652
|
||||
P2 -682.310180477
|
||||
PH2 -342.303624443
|
||||
PH3 -342.937273498
|
||||
S -397.903954807
|
||||
S2 -795.948068792
|
||||
SO -473.067817578
|
||||
SO2 -548.229586891
|
||||
Si -289.187020267
|
||||
Si2 -578.478430313
|
||||
Si2H6 -582.184026673
|
||||
SiH2_1A1 -290.419314593
|
||||
SiH2_3B1 -290.386288326
|
||||
SiH3 -291.031844358
|
||||
SiH4 -291.681413419
|
||||
SiO -364.459789775
|
||||
67
Data/data_very_last/G2_HF_VDZ_LDA_valence.dat
Normal file
67
Data/data_very_last/G2_HF_VDZ_LDA_valence.dat
Normal file
|
|
@ -0,0 +1,67 @@
|
|||
Be -14.6585406247
|
||||
BeH -15.2343774652
|
||||
C -37.7801090554
|
||||
C2H2 -77.1781303859
|
||||
C2H4 -78.4305277057
|
||||
C2H6 -79.6657736151
|
||||
CH -38.4081049347
|
||||
CH2_1A1 -39.0576581331
|
||||
CH2_3B1 -39.0722773643
|
||||
CH3 -39.7548441641
|
||||
CH3Cl -499.548981719
|
||||
CH4 -40.432169595
|
||||
CN -92.5623276007
|
||||
CO -113.142058193
|
||||
CO2 -188.299250826
|
||||
CS -435.682346795
|
||||
Cl -459.662334691
|
||||
Cl2 -919.398196239
|
||||
ClF -559.337795409
|
||||
ClO -534.698208873
|
||||
F -99.6006462393
|
||||
F2 -199.249381376
|
||||
H -0.4992784
|
||||
H2CO -114.31674277
|
||||
H2O -76.310478819
|
||||
H2O2 -151.321576682
|
||||
H2S -398.919878007
|
||||
H3COH -115.526375007
|
||||
H3CSH -438.149160169
|
||||
HCN -93.2663654412
|
||||
HCO -113.66632788
|
||||
HCl -460.32503479
|
||||
HF -100.310690198
|
||||
HOCl -535.360663673
|
||||
Li -7.469096581
|
||||
Li2 -14.9761436226
|
||||
LiF -107.277259548
|
||||
LiH -8.056644061
|
||||
N -54.5075001563
|
||||
N2 -109.361727091
|
||||
N2H4 -111.671428611
|
||||
NH -55.1314734363
|
||||
NH2 -55.7818182119
|
||||
NH3 -56.4587670845
|
||||
NO -129.698930531
|
||||
Na -162.064181522
|
||||
Na2 -324.15450362
|
||||
NaCl -621.874461875
|
||||
O -74.9610415435
|
||||
O2 -150.100669695
|
||||
OH -75.6205415886
|
||||
P -340.814472995
|
||||
P2 -681.795157334
|
||||
PH2 -342.046697888
|
||||
PH3 -342.681276769
|
||||
S -397.64325007
|
||||
S2 -795.428467398
|
||||
SO -472.768725979
|
||||
SO2 -547.892670906
|
||||
Si -288.93019828
|
||||
Si2 -577.966671844
|
||||
Si2H6 -581.676320876
|
||||
SiH2_1A1 -290.164211159
|
||||
SiH2_3B1 -290.1307813
|
||||
SiH3 -290.777290844
|
||||
SiH4 -291.42773933
|
||||
SiO -364.164783628
|
||||
67
Data/data_very_last/G2_HF_VDZ_PBE.dat
Normal file
67
Data/data_very_last/G2_HF_VDZ_PBE.dat
Normal file
|
|
@ -0,0 +1,67 @@
|
|||
Be -14.6547605577
|
||||
BeH -15.2302732194
|
||||
C -37.8160302131
|
||||
C2H2 -77.2557393245
|
||||
C2H4 -78.5075348842
|
||||
C2H6 -79.7420736238
|
||||
CH -38.4448904753
|
||||
CH2_1A1 -39.095190866
|
||||
CH2_3B1 -39.1089765977
|
||||
CH3 -39.7922649675
|
||||
CH3Cl -499.9135286
|
||||
CH4 -40.469987367
|
||||
CN -92.6431423684
|
||||
CO -113.228056658
|
||||
CO2 -188.432963827
|
||||
CS -436.039109819
|
||||
Cl -459.987737738
|
||||
Cl2 -920.051886306
|
||||
ClF -559.715913182
|
||||
ClO -535.070487518
|
||||
F -99.6500234878
|
||||
F2 -199.351153754
|
||||
H -0.4992784
|
||||
H2CO -114.40219221
|
||||
H2O -76.3569480495
|
||||
H2O2 -151.414186039
|
||||
H2S -399.236128027
|
||||
H3COH -115.611267476
|
||||
H3CSH -438.504138824
|
||||
HCN -93.3480127005
|
||||
HCO -113.751284837
|
||||
HCl -460.650918233
|
||||
HF -100.362309323
|
||||
HOCl -535.733717771
|
||||
Li -7.4657067383
|
||||
Li2 -14.9687761095
|
||||
LiF -107.323954465
|
||||
LiH -8.0520775296
|
||||
N -54.5452003408
|
||||
N2 -109.447866563
|
||||
N2H4 -111.755682425
|
||||
NH -55.1707997305
|
||||
NH2 -55.8225705986
|
||||
NH3 -56.5005949464
|
||||
NO -129.78735422
|
||||
Na -162.132741875
|
||||
Na2 -324.291395584
|
||||
NaCl -622.267830408
|
||||
O -75.0039116772
|
||||
O2 -150.191410219
|
||||
OH -75.6653618125
|
||||
P -341.122871865
|
||||
P2 -682.414695761
|
||||
PH2 -342.354213307
|
||||
PH3 -342.98841241
|
||||
S -397.959341082
|
||||
S2 -796.063558057
|
||||
SO -473.131801771
|
||||
SO2 -548.3043574
|
||||
Si -289.231838166
|
||||
Si2 -578.56898396
|
||||
Si2H6 -582.275946728
|
||||
SiH2_1A1 -290.464615732
|
||||
SiH2_3B1 -290.431264346
|
||||
SiH3 -291.07706674
|
||||
SiH4 -291.726759465
|
||||
SiO -364.513096278
|
||||
67
Data/data_very_last/G2_HF_VDZ_PBE_valence.dat
Normal file
67
Data/data_very_last/G2_HF_VDZ_PBE_valence.dat
Normal file
|
|
@ -0,0 +1,67 @@
|
|||
Be -14.6547605577
|
||||
BeH -15.2302732194
|
||||
C -37.7760168303
|
||||
C2H2 -77.1787294033
|
||||
C2H4 -78.4307057106
|
||||
C2H6 -79.6655535372
|
||||
CH -38.4057902065
|
||||
CH2_1A1 -39.0566227747
|
||||
CH2_3B1 -39.0698803718
|
||||
CH3 -39.7537805236
|
||||
CH3Cl -499.545463886
|
||||
CH4 -40.4318277757
|
||||
CN -92.5643635285
|
||||
CO -113.148957319
|
||||
CO2 -188.314367671
|
||||
CS -435.678673209
|
||||
Cl -459.657206597
|
||||
Cl2 -919.391343812
|
||||
ClF -559.345955564
|
||||
ClO -534.699788598
|
||||
F -99.6098172323
|
||||
F2 -199.271324995
|
||||
H -0.4992784
|
||||
H2CO -114.323740617
|
||||
H2O -76.316974718
|
||||
H2O2 -151.333899333
|
||||
H2S -398.915265261
|
||||
H3COH -115.533163204
|
||||
H3CSH -438.144858592
|
||||
HCN -93.2695486114
|
||||
HCO -113.672560653
|
||||
HCl -460.321305003
|
||||
HF -100.322759692
|
||||
HOCl -535.363533071
|
||||
Li -7.4657067383
|
||||
Li2 -14.9687761095
|
||||
LiF -107.284561938
|
||||
LiH -8.0520775296
|
||||
N -54.5026175119
|
||||
N2 -109.367957917
|
||||
N2H4 -111.676596205
|
||||
NH -55.129813137
|
||||
NH2 -55.7825628944
|
||||
NH3 -56.4611468243
|
||||
NO -129.707110692
|
||||
Na -162.106156563
|
||||
Na2 -324.238109239
|
||||
NaCl -621.911872836
|
||||
O -74.9622299347
|
||||
O2 -150.110590189
|
||||
OH -75.6247999985
|
||||
P -340.808359666
|
||||
P2 -681.788167548
|
||||
PH2 -342.041446488
|
||||
PH3 -342.676304691
|
||||
S -397.636789837
|
||||
S2 -795.420472938
|
||||
SO -472.770338689
|
||||
SO2 -547.90433762
|
||||
Si -288.925786061
|
||||
Si2 -577.958508193
|
||||
Si2H6 -581.667924045
|
||||
SiH2_1A1 -290.15956634
|
||||
SiH2_3B1 -290.126198953
|
||||
SiH3 -290.772574401
|
||||
SiH4 -291.422922782
|
||||
SiO -364.167471788
|
||||
67
Data/data_very_last/G2_HF_VTZ_LDA.dat
Normal file
67
Data/data_very_last/G2_HF_VTZ_LDA.dat
Normal file
|
|
@ -0,0 +1,67 @@
|
|||
Be -14.6566068819
|
||||
BeH -15.2364628057
|
||||
C -37.8211386934
|
||||
C2H2 -77.2734952087
|
||||
C2H4 -78.526190418
|
||||
C2H6 -79.7641170533
|
||||
CH -38.4524756051
|
||||
CH2_1A1 -39.1054547849
|
||||
CH2_3B1 -39.119009304
|
||||
CH3 -39.8046221017
|
||||
CH3Cl -499.882600342
|
||||
CH4 -40.4834064391
|
||||
CN -92.6609372418
|
||||
CO -113.257849243
|
||||
CO2 -188.489212629
|
||||
CS -435.99906584
|
||||
Cl -459.944149748
|
||||
Cl2 -919.975432023
|
||||
ClF -559.722705438
|
||||
ClO -535.067725412
|
||||
F -99.6875685473
|
||||
F2 -199.433982112
|
||||
H -0.49980981
|
||||
H2CO -114.437230077
|
||||
H2O -76.3945453691
|
||||
H2O2 -151.479509411
|
||||
H2S -399.198986819
|
||||
H3COH -115.655771785
|
||||
H3CSH -438.475782934
|
||||
HCN -93.3685562945
|
||||
HCO -113.784855016
|
||||
HCl -460.611540612
|
||||
HF -100.409009377
|
||||
HOCl -535.729777972
|
||||
Li -7.4713093384
|
||||
Li2 -14.9816036961
|
||||
LiF -107.375814188
|
||||
LiH -8.0634310249
|
||||
N -54.5596166993
|
||||
N2 -109.474210926
|
||||
N2H4 -111.798373263
|
||||
NH -55.1890657572
|
||||
NH2 -55.8447867424
|
||||
NH3 -56.5264726535
|
||||
NO -129.826042578
|
||||
Na -162.104759098
|
||||
Na2 -324.236980638
|
||||
NaCl -622.201489356
|
||||
O -75.0301778277
|
||||
O2 -150.246415875
|
||||
OH -75.6974324991
|
||||
P -341.067286237
|
||||
P2 -682.313358692
|
||||
PH2 -342.306496773
|
||||
PH3 -342.943047117
|
||||
S -397.91381629
|
||||
S2 -795.987561808
|
||||
SO -473.131253102
|
||||
SO2 -548.353747729
|
||||
Si -289.168586944
|
||||
Si2 -578.449635327
|
||||
Si2H6 -582.171290876
|
||||
SiH2_1A1 -290.408443669
|
||||
SiH2_3B1 -290.374690481
|
||||
SiH3 -291.023266535
|
||||
SiH4 -291.675110293
|
||||
SiO -364.493927957
|
||||
67
Data/data_very_last/G2_HF_VTZ_LDA_valence.dat
Normal file
67
Data/data_very_last/G2_HF_VTZ_LDA_valence.dat
Normal file
|
|
@ -0,0 +1,67 @@
|
|||
Be -14.6566068819
|
||||
BeH -15.2364628057
|
||||
C -37.7897441527
|
||||
C2H2 -77.2183394824
|
||||
C2H4 -78.471504315
|
||||
C2H6 -79.7103042461
|
||||
CH -38.4229370996
|
||||
CH2_1A1 -39.0770591985
|
||||
CH2_3B1 -39.0907260226
|
||||
CH3 -39.7772016332
|
||||
CH3Cl -499.619183077
|
||||
CH4 -40.4566239573
|
||||
CN -92.6022414518
|
||||
CO -113.198844882
|
||||
CO2 -188.402314456
|
||||
CS -435.733761356
|
||||
Cl -459.706761935
|
||||
Cl2 -919.50234214
|
||||
ClF -559.455898152
|
||||
ClO -534.800701598
|
||||
F -99.656865927
|
||||
F2 -199.373333272
|
||||
H -0.49980981
|
||||
H2CO -114.380168661
|
||||
H2O -76.3650764733
|
||||
H2O2 -151.42000264
|
||||
H2S -398.964230042
|
||||
H3COH -115.599316376
|
||||
H3CSH -438.213877426
|
||||
HCN -93.3116900701
|
||||
HCO -113.726814387
|
||||
HCl -460.375258436
|
||||
HF -100.379092995
|
||||
HOCl -535.4634564
|
||||
Li -7.4713093384
|
||||
Li2 -14.9816036961
|
||||
LiF -107.345797221
|
||||
LiH -8.0634310249
|
||||
N -54.5281288942
|
||||
N2 -109.415683502
|
||||
N2H4 -111.741123973
|
||||
NH -55.1588957023
|
||||
NH2 -55.8156038179
|
||||
NH3 -56.4982078656
|
||||
NO -129.766516468
|
||||
Na -162.067943963
|
||||
Na2 -324.163344912
|
||||
NaCl -621.928394184
|
||||
O -74.9989334647
|
||||
O2 -150.18608751
|
||||
OH -75.6672129346
|
||||
P -340.833195887
|
||||
P2 -681.849100706
|
||||
PH2 -342.07518142
|
||||
PH3 -342.713125538
|
||||
S -397.676434119
|
||||
S2 -795.515612167
|
||||
SO -472.865023716
|
||||
SO2 -548.059380598
|
||||
Si -288.940876743
|
||||
Si2 -577.996608911
|
||||
Si2H6 -581.725831354
|
||||
SiH2_1A1 -290.182988451
|
||||
SiH2_3B1 -290.149190673
|
||||
SiH3 -290.799171598
|
||||
SiH4 -291.452487909
|
||||
SiO -364.237369682
|
||||
67
Data/data_very_last/G2_HF_VTZ_PBE.dat
Normal file
67
Data/data_very_last/G2_HF_VTZ_PBE.dat
Normal file
|
|
@ -0,0 +1,67 @@
|
|||
Be -14.6563385787
|
||||
BeH -15.2362787372
|
||||
C -37.8221890382
|
||||
C2H2 -77.2771610743
|
||||
C2H4 -78.529464852
|
||||
C2H6 -79.7669857283
|
||||
CH -38.4539578622
|
||||
CH2_1A1 -39.107021202
|
||||
CH2_3B1 -39.1203391535
|
||||
CH3 -39.8059006355
|
||||
CH3Cl -499.951784389
|
||||
CH4 -40.484596743
|
||||
CN -92.6665151676
|
||||
CO -113.26622533
|
||||
CO2 -188.503818427
|
||||
CS -436.063208817
|
||||
Cl -460.011354965
|
||||
Cl2 -920.110817016
|
||||
ClF -559.799238803
|
||||
ClO -535.140916939
|
||||
F -99.6957824997
|
||||
F2 -199.4514394
|
||||
H -0.49980981
|
||||
H2CO -114.445001401
|
||||
H2O -76.4001139437
|
||||
H2O2 -151.490770546
|
||||
H2S -399.260638172
|
||||
H3COH -115.662977872
|
||||
H3CSH -438.539031788
|
||||
HCN -93.3743034266
|
||||
HCO -113.792640298
|
||||
HCl -460.679046846
|
||||
HF -100.417783428
|
||||
HOCl -535.803090684
|
||||
Li -7.469927089
|
||||
Li2 -14.9787374974
|
||||
LiF -107.382708505
|
||||
LiH -8.0618338064
|
||||
N -54.5615786814
|
||||
N2 -109.481934783
|
||||
N2H4 -111.805023156
|
||||
NH -55.1916679511
|
||||
NH2 -55.8477498644
|
||||
NH3 -56.5295952951
|
||||
NO -129.8354185
|
||||
Na -162.138980707
|
||||
Na2 -324.305758253
|
||||
NaCl -622.302681941
|
||||
O -75.0346863727
|
||||
O2 -150.257211855
|
||||
OH -75.702606031
|
||||
P -341.123323842
|
||||
P2 -682.426719839
|
||||
PH2 -342.362841467
|
||||
PH3 -342.999500313
|
||||
S -397.974918846
|
||||
S2 -796.11104887
|
||||
SO -473.198533019
|
||||
SO2 -548.428021035
|
||||
Si -289.219370343
|
||||
Si2 -578.55106368
|
||||
Si2H6 -582.273361844
|
||||
SiH2_1A1 -290.459375604
|
||||
SiH2_3B1 -290.425667827
|
||||
SiH3 -291.074303227
|
||||
SiH4 -291.726100458
|
||||
SiO -364.550675051
|
||||
67
Data/data_very_last/G2_HF_VTZ_PBE_valence.dat
Normal file
67
Data/data_very_last/G2_HF_VTZ_PBE_valence.dat
Normal file
|
|
@ -0,0 +1,67 @@
|
|||
Be -14.6563385787
|
||||
BeH -15.2362787372
|
||||
C -37.7875071803
|
||||
C2H2 -77.2151661965
|
||||
C2H4 -78.4679921003
|
||||
C2H6 -79.7064122432
|
||||
CH -38.4209087511
|
||||
CH2_1A1 -39.0751269084
|
||||
CH2_3B1 -39.0886093066
|
||||
CH3 -39.7751344087
|
||||
CH3Cl -499.612966797
|
||||
CH4 -40.4545178978
|
||||
CN -92.5991756451
|
||||
CO -113.196939376
|
||||
CO2 -188.399837968
|
||||
CS -435.728716073
|
||||
Cl -459.702042082
|
||||
Cl2 -919.493628892
|
||||
ClF -559.452269703
|
||||
ClO -534.795296371
|
||||
F -99.6570772814
|
||||
F2 -199.37477024
|
||||
H -0.49980981
|
||||
H2CO -114.377820153
|
||||
H2O -76.3640032409
|
||||
H2O2 -151.418039141
|
||||
H2S -398.960017321
|
||||
H3COH -115.596526177
|
||||
H3CSH -438.207881302
|
||||
HCN -93.3087266628
|
||||
HCO -113.72444249
|
||||
HCl -460.370801728
|
||||
HF -100.379795125
|
||||
HOCl -535.458110893
|
||||
Li -7.469927089
|
||||
Li2 -14.9787374974
|
||||
LiF -107.344683046
|
||||
LiH -8.0618338064
|
||||
N -54.5250868154
|
||||
N2 -109.413063979
|
||||
N2H4 -111.737429395
|
||||
NH -55.1563462738
|
||||
NH2 -55.8133923333
|
||||
NH3 -56.4961864691
|
||||
NO -129.764110837
|
||||
Na -162.111765108
|
||||
Na2 -324.251061049
|
||||
NaCl -621.967468192
|
||||
O -74.9969127831
|
||||
O2 -150.183596629
|
||||
OH -75.6657791844
|
||||
P -340.829813186
|
||||
P2 -681.84316724
|
||||
PH2 -342.071728617
|
||||
PH3 -342.709597814
|
||||
S -397.671998727
|
||||
S2 -795.508161612
|
||||
SO -472.860281076
|
||||
SO2 -548.054826534
|
||||
Si -288.938672912
|
||||
Si2 -577.99195825
|
||||
Si2H6 -581.720555829
|
||||
SiH2_1A1 -290.180481412
|
||||
SiH2_3B1 -290.146794442
|
||||
SiH3 -290.796569189
|
||||
SiH4 -291.449730617
|
||||
SiO -364.234121694
|
||||
67
Data/data_very_last/G2_cc-pVDZ.dat
Normal file
67
Data/data_very_last/G2_cc-pVDZ.dat
Normal file
|
|
@ -0,0 +1,67 @@
|
|||
Be -14.61741101
|
||||
BeH -15.18923334
|
||||
C -37.76050114
|
||||
C2H2 -77.1109468
|
||||
C2H4 -78.35649991
|
||||
C2H6 -79.5834817
|
||||
CH -38.38025056
|
||||
CH2_1A1 -39.02292896
|
||||
CH2_3B1 -39.04192746
|
||||
CH3 -39.71633284
|
||||
CH3Cl -499.44091892
|
||||
CH4 -40.38755496
|
||||
CN -92.49316793
|
||||
CO -113.05534345
|
||||
CO2 -188.149784
|
||||
CS -435.60599183
|
||||
Cl -459.59921683
|
||||
Cl2 -919.26412521
|
||||
ClF -559.19444863
|
||||
ClO -534.57426372
|
||||
F -99.52770333
|
||||
F2 -199.09818574
|
||||
H -0.4992784
|
||||
H2CO -114.22021595
|
||||
H2O -76.24165057
|
||||
H2O2 -151.19382739
|
||||
H2S -398.8641923
|
||||
H3COH -115.42044081
|
||||
H3CSH -438.05482386
|
||||
HCN -93.19016189
|
||||
HCO -113.57564188
|
||||
HCl -460.25501712
|
||||
HF -100.22866223
|
||||
HOCl -535.22969696
|
||||
Li -7.43263686
|
||||
Li2 -14.90139263
|
||||
LiF -107.15596609
|
||||
LiH -8.01472826
|
||||
N -54.47835898
|
||||
N2 -109.27677437
|
||||
N2H4 -111.56718685
|
||||
NH -55.09157748
|
||||
NH2 -55.73304031
|
||||
NH3 -56.4026668
|
||||
NO -129.59990735
|
||||
Na -161.85420851
|
||||
Na2 -323.73377653
|
||||
NaCl -621.59018413
|
||||
O -74.90996889
|
||||
O2 -149.98775604
|
||||
OH -75.55967664
|
||||
P -340.79165231
|
||||
P2 -681.72627866
|
||||
PH2 -342.00929124
|
||||
PH3 -342.63840859
|
||||
S -397.60087998
|
||||
S2 -795.33180604
|
||||
SO -472.6631306
|
||||
SO2 -547.72059833
|
||||
Si -288.91550937
|
||||
Si2 -577.92881827
|
||||
Si2H6 -581.6110694
|
||||
SiH2_1A1 -290.13799899
|
||||
SiH2_3B1 -290.10837062
|
||||
SiH3 -290.74828195
|
||||
SiH4 -291.39324391
|
||||
SiO -364.08184458
|
||||
67
Data/data_very_last/G2_cc-pVTZ.dat
Normal file
67
Data/data_very_last/G2_cc-pVTZ.dat
Normal file
|
|
@ -0,0 +1,67 @@
|
|||
Be -14.62380792
|
||||
BeH -15.20308441
|
||||
C -37.7810206
|
||||
C2H2 -77.18883518
|
||||
C2H4 -78.44007967
|
||||
C2H6 -79.67630304
|
||||
CH -38.41102845
|
||||
CH2_1A1 -39.06254161
|
||||
CH2_3B1 -39.07822853
|
||||
CH3 -39.76151658
|
||||
CH3Cl -499.56566900
|
||||
CH4 -40.43863394
|
||||
CN -92.5699303
|
||||
CO -113.15667075
|
||||
CO2 -188.32915488
|
||||
CS -435.69480669
|
||||
Cl -459.67254947
|
||||
Cl2 -919.42921917
|
||||
ClF -559.38115561
|
||||
ClO -534.73620817
|
||||
F -99.62048161
|
||||
F2 -199.29758048
|
||||
H -0.49980981
|
||||
H2CO -114.33494314
|
||||
H2O -76.33264288
|
||||
H2O2 -151.35859879
|
||||
H2S -398.93650299
|
||||
H3COH -115.5511273
|
||||
H3CSH -438.16945291
|
||||
HCN -93.27659274
|
||||
HCO -113.68378145
|
||||
HCl -460.3382695
|
||||
HF -100.33872976
|
||||
HOCl -535.39624742
|
||||
Li -7.44606858
|
||||
Li2 -14.93107413
|
||||
LiF -107.27867911
|
||||
LiH -8.03671476
|
||||
N -54.51468703
|
||||
N2 -109.37539664
|
||||
N2H4 -111.69452439
|
||||
NH -55.14104826
|
||||
NH2 -55.79409667
|
||||
NH3 -56.4737212
|
||||
NO -129.71851403
|
||||
Na -161.86983034
|
||||
Na2 -323.76912633
|
||||
NaCl -621.69126301
|
||||
O -74.97407535
|
||||
O2 -150.13064236
|
||||
OH -75.63813567
|
||||
P -340.82179911
|
||||
P2 -681.81351504
|
||||
PH2 -342.05778624
|
||||
PH3 -342.69359077
|
||||
S -397.65413283
|
||||
S2 -795.46379099
|
||||
SO -472.81122658
|
||||
SO2 -547.97252336
|
||||
Si -288.93386799
|
||||
Si2 -577.97843816
|
||||
Si2H6 -581.69750121
|
||||
SiH2_1A1 -290.17162784
|
||||
SiH2_3B1 -290.13965157
|
||||
SiH3 -290.78701541
|
||||
SiH4 -291.43818631
|
||||
SiO -364.19634869
|
||||
48
Data/data_very_last/data.py
Executable file
48
Data/data_very_last/data.py
Executable file
|
|
@ -0,0 +1,48 @@
|
|||
import sys
|
||||
import os
|
||||
|
||||
|
||||
system = []
|
||||
ev = []
|
||||
hf_lda = []
|
||||
val_lda = []
|
||||
|
||||
|
||||
filepath = 'G2_cc-pVDZ.dat'
|
||||
|
||||
with open(filepath, "r") as fp:
|
||||
cipsi = []
|
||||
for line in fp:
|
||||
a=line.split()
|
||||
cipsi.append(line.split())
|
||||
system.append(a[0])
|
||||
ev.append(a[1])
|
||||
|
||||
|
||||
#print cipsi
|
||||
|
||||
filepath = 'data_HF_HF_PBE_VDZ'
|
||||
with open(filepath, "r") as fp2:
|
||||
for line in fp2:
|
||||
a=line.split()
|
||||
# print a[0], a[1]
|
||||
hf_lda.append(a[1])
|
||||
val_lda.append(a[2])
|
||||
|
||||
file_PBE = open("G2_HF_VDZ_PBE.dat","w+")
|
||||
count=0
|
||||
for e in ev:
|
||||
file_PBE.write(system[count] +' '+str(float(e)+float(hf_lda[count]))+'\n')
|
||||
count += 1
|
||||
|
||||
|
||||
file_PBE_val = open("G2_HF_VDZ_PBE_valence.dat","w+")
|
||||
count=0
|
||||
for e in ev:
|
||||
if (count==1):
|
||||
print float(e), float(val_lda[count]) , float(hf_lda[count])
|
||||
|
||||
file_PBE_val.write(system[count] +' '+''+str(float(e)+float(val_lda[count]))+'\n')
|
||||
count += 1
|
||||
|
||||
|
||||
67
Data/data_very_last/data_HF_HF_LDA_VDZ
Normal file
67
Data/data_very_last/data_HF_HF_LDA_VDZ
Normal file
|
|
@ -0,0 +1,67 @@
|
|||
Be -0.0411296147 -0.0411296147
|
||||
BeH -0.0451441252 -0.0451441252
|
||||
C -0.0596400948 -0.0196079154
|
||||
C2H2 -0.1447817337 -0.0671835859
|
||||
C2H4 -0.1515731844 -0.0740277957
|
||||
C2H6 -0.1595428512 -0.0822919151
|
||||
CH -0.0671160495 -0.0278543747
|
||||
CH2_1A1 -0.0735597279 -0.0347291731
|
||||
CH2_3B1 -0.0696339082 -0.0303499043
|
||||
CH3 -0.0772677086 -0.0385113241
|
||||
CH3Cl -0.4080288503 -0.1080627995
|
||||
CH4 -0.0830680154 -0.0446146350
|
||||
CN -0.1479302840 -0.0691596707
|
||||
CO -0.1654829576 -0.0867147426
|
||||
CO2 -0.2672658812 -0.1494668260
|
||||
CS -0.3749338690 -0.0763549649
|
||||
Cl -0.3251401441 -0.0631178611
|
||||
Cl2 -0.6572320559 -0.1340710294
|
||||
ClF -0.4442213800 -0.1433467794
|
||||
ClO -0.4251254480 -0.1239451528
|
||||
F -0.1125623911 -0.0729429093
|
||||
F2 -0.2300211428 -0.1511956359
|
||||
H -0.0000000000 -0.0000000000
|
||||
H2CO -0.1747753150 -0.0965268201
|
||||
H2O -0.1083988800 -0.0688282490
|
||||
H2O2 -0.2069328805 -0.1277492915
|
||||
H2S -0.3142377199 -0.0556857074
|
||||
H3COH -0.1840452661 -0.1059341970
|
||||
H3CSH -0.3917753109 -0.0943363086
|
||||
HCN -0.1544689864 -0.0762035512
|
||||
HCO -0.1692308981 -0.0906859995
|
||||
HCl -0.3310620982 -0.0700176696
|
||||
HF -0.1214944464 -0.0820279678
|
||||
HOCl -0.4319445784 -0.1309667129
|
||||
Li -0.0364597210 -0.0364597210
|
||||
Li2 -0.0747509926 -0.0747509926
|
||||
LiF -0.1607048997 -0.1212934581
|
||||
LiH -0.0419158010 -0.0419158010
|
||||
N -0.0701772296 -0.0291411763
|
||||
N2 -0.1639810932 -0.0849527206
|
||||
N2H4 -0.1829082477 -0.1042417610
|
||||
NH -0.0799415810 -0.0398959563
|
||||
NH2 -0.0882673004 -0.0487779019
|
||||
NH3 -0.0952998140 -0.0561002845
|
||||
NO -0.1782463527 -0.0990231806
|
||||
Na -0.2474187269 -0.2099730117
|
||||
Na2 -0.4956378399 -0.4207270895
|
||||
NaCl -0.5829837698 -0.2842777447
|
||||
O -0.0913871825 -0.0510726535
|
||||
O2 -0.1924176938 -0.1129136546
|
||||
OH -0.1006544432 -0.0608649486
|
||||
P -0.2820743418 -0.0228206845
|
||||
P2 -0.5839018172 -0.0688786742
|
||||
PH2 -0.2943332032 -0.0374066483
|
||||
PH3 -0.2988649082 -0.0428681787
|
||||
S -0.3030748271 -0.0423700900
|
||||
S2 -0.6162627517 -0.0966613585
|
||||
SO -0.4046869780 -0.1055953787
|
||||
SO2 -0.5089885605 -0.1720725756
|
||||
Si -0.2715108970 -0.0146889095
|
||||
Si2 -0.5496120428 -0.0378535745
|
||||
Si2H6 -0.5729572730 -0.0652514765
|
||||
SiH2_1A1 -0.2813156033 -0.0262121690
|
||||
SiH2_3B1 -0.2779177055 -0.0224106797
|
||||
SiH3 -0.2835624081 -0.0290088942
|
||||
SiH4 -0.2881695092 -0.0344954204
|
||||
SiO -0.3779451953 -0.0829390482
|
||||
67
Data/data_very_last/data_HF_HF_LDA_VTZ
Normal file
67
Data/data_very_last/data_HF_HF_LDA_VTZ
Normal file
|
|
@ -0,0 +1,67 @@
|
|||
Be -0.0327989619 -0.0327989619
|
||||
BeH -0.0333783957 -0.0333783957
|
||||
C -0.0401180934 -0.0087235527
|
||||
C2H2 -0.0846600287 -0.0295043024
|
||||
C2H4 -0.0861107480 -0.0314246450
|
||||
C2H6 -0.0878140133 -0.0340012061
|
||||
CH -0.0414471551 -0.0119086496
|
||||
CH2_1A1 -0.0429131749 -0.0145175885
|
||||
CH2_3B1 -0.0407807740 -0.0124974926
|
||||
CH3 -0.0431055217 -0.0156850532
|
||||
CH3Cl -0.3169313421 -0.0535140766
|
||||
CH4 -0.0447724991 -0.0179900173
|
||||
CN -0.0910069418 -0.0323111518
|
||||
CO -0.1011784933 -0.0421741323
|
||||
CO2 -0.1600577487 -0.0731595759
|
||||
CS -0.3042591496 -0.0389546663
|
||||
Cl -0.2716002782 -0.0342124646
|
||||
Cl2 -0.5462128532 -0.0731229695
|
||||
ClF -0.3415498277 -0.0747425420
|
||||
ClO -0.3315172423 -0.0644934280
|
||||
F -0.0670869373 -0.0363843170
|
||||
F2 -0.1364016324 -0.0757527924
|
||||
H -0.0000000000 -0.0000000000
|
||||
H2CO -0.1022869366 -0.0452255209
|
||||
H2O -0.0619024891 -0.0324335933
|
||||
H2O2 -0.1209106213 -0.0614038500
|
||||
H2S -0.2624838289 -0.0277270525
|
||||
H3COH -0.1046444850 -0.0481890763
|
||||
H3CSH -0.3063300237 -0.0444245162
|
||||
HCN -0.0919635545 -0.0350973301
|
||||
HCO -0.1010735656 -0.0430329374
|
||||
HCl -0.2732711119 -0.0369889356
|
||||
HF -0.0702796165 -0.0403632348
|
||||
HOCl -0.3335305520 -0.0672089798
|
||||
Li -0.0252407584 -0.0252407584
|
||||
Li2 -0.0505295661 -0.0505295661
|
||||
LiF -0.0971350781 -0.0671181109
|
||||
LiH -0.0267162649 -0.0267162649
|
||||
N -0.0449296693 -0.0134418642
|
||||
N2 -0.0988142858 -0.0402868619
|
||||
N2H4 -0.1038488726 -0.0465995831
|
||||
NH -0.0480174972 -0.0178474423
|
||||
NH2 -0.0506900724 -0.0215071479
|
||||
NH3 -0.0527514535 -0.0244866656
|
||||
NO -0.1075285481 -0.0480024383
|
||||
Na -0.2349287583 -0.1981136234
|
||||
Na2 -0.4678543081 -0.3942185821
|
||||
NaCl -0.5102263459 -0.2371311744
|
||||
O -0.0561024777 -0.0248581147
|
||||
O2 -0.1157735154 -0.0554451505
|
||||
OH -0.0592968291 -0.0290772646
|
||||
P -0.2454871271 -0.0113967772
|
||||
P2 -0.4998436517 -0.0355856657
|
||||
PH2 -0.2487105327 -0.0173951800
|
||||
PH3 -0.2494563467 -0.0195347680
|
||||
S -0.2596834600 -0.0223012892
|
||||
S2 -0.5237708179 -0.0518211770
|
||||
SO -0.3200265219 -0.0537971355
|
||||
SO2 -0.3812243689 -0.0868572380
|
||||
Si -0.2347189538 -0.0070087534
|
||||
Si2 -0.4711971670 -0.0181707515
|
||||
Si2H6 -0.4737896657 -0.0283301441
|
||||
SiH2_1A1 -0.2368158292 -0.0113606111
|
||||
SiH2_3B1 -0.2350389112 -0.0095391033
|
||||
SiH3 -0.2362511246 -0.0121561884
|
||||
SiH4 -0.2369239829 -0.0143015987
|
||||
SiO -0.2975792672 -0.0410209920
|
||||
67
Data/data_very_last/data_HF_HF_PBE_VDZ
Normal file
67
Data/data_very_last/data_HF_HF_PBE_VDZ
Normal file
|
|
@ -0,0 +1,67 @@
|
|||
Be -0.0373495477 -0.0373495477
|
||||
BeH -0.0410398794 -0.0410398794
|
||||
C -0.0555290731 -0.0155156903
|
||||
C2H2 -0.1447925245 -0.0677826033
|
||||
C2H4 -0.1510349742 -0.0742058006
|
||||
C2H6 -0.1585919238 -0.0820718372
|
||||
CH -0.0646399153 -0.0255396465
|
||||
CH2_1A1 -0.0722619060 -0.0336938147
|
||||
CH2_3B1 -0.0670491377 -0.0279529118
|
||||
CH3 -0.0759321275 -0.0374476836
|
||||
CH3Cl -0.4726096803 -0.1045449663
|
||||
CH4 -0.0824324070 -0.0442728157
|
||||
CN -0.1499744384 -0.0711955985
|
||||
CO -0.1727132077 -0.0936138688
|
||||
CO2 -0.2831798269 -0.1645836711
|
||||
CS -0.4331179893 -0.0726813792
|
||||
Cl -0.3885209080 -0.0579897673
|
||||
Cl2 -0.7877610960 -0.1272186024
|
||||
ClF -0.5214645516 -0.1515069338
|
||||
ClO -0.4962237979 -0.1255248776
|
||||
F -0.1223201578 -0.0821139023
|
||||
F2 -0.2529680136 -0.1731392547
|
||||
H 0.0000000000 0.0000000000
|
||||
H2CO -0.1819762603 -0.1035246671
|
||||
H2O -0.1152974795 -0.0753241480
|
||||
H2O2 -0.2203586491 -0.1400719432
|
||||
H2S -0.3719357269 -0.0510729605
|
||||
H3COH -0.1908266655 -0.1127223940
|
||||
H3CSH -0.4493149640 -0.0900347318
|
||||
HCN -0.1578508105 -0.0793867214
|
||||
HCO -0.1756429568 -0.0969187734
|
||||
HCl -0.3959011132 -0.0662878828
|
||||
HF -0.1336470934 -0.0940974621
|
||||
HOCl -0.5040208114 -0.1338361108
|
||||
Li -0.0330698783 -0.0330698783
|
||||
Li2 -0.0673834795 -0.0673834795
|
||||
LiF -0.1679883749 -0.1285958481
|
||||
LiH -0.0373492696 -0.0373492696
|
||||
N -0.0668413608 -0.0242585319
|
||||
N2 -0.1710921935 -0.0911835473
|
||||
N2H4 -0.1884955750 -0.1094093552
|
||||
NH -0.0792222505 -0.0382356570
|
||||
NH2 -0.0895302886 -0.0495225844
|
||||
NH3 -0.0979281464 -0.0584800243
|
||||
NO -0.1874468696 -0.1072033417
|
||||
Na -0.2785333652 -0.2519480532
|
||||
Na2 -0.5576190538 -0.5043327092
|
||||
NaCl -0.6776462782 -0.3216887059
|
||||
O -0.0939427872 -0.0522610447
|
||||
O2 -0.2036541788 -0.1228341490
|
||||
OH -0.1056851725 -0.0651233585
|
||||
P -0.3312195546 -0.0167073565
|
||||
P2 -0.6884171011 -0.0618888879
|
||||
PH2 -0.3449220669 -0.0321552477
|
||||
PH3 -0.3500038198 -0.0378961015
|
||||
S -0.3584611023 -0.0359098569
|
||||
S2 -0.7317520168 -0.0886668983
|
||||
SO -0.4686711709 -0.1072080886
|
||||
SO2 -0.5837590699 -0.1837392905
|
||||
Si -0.3163287958 -0.0102766905
|
||||
Si2 -0.6401656905 -0.0296899227
|
||||
Si2H6 -0.6648773277 -0.0568546454
|
||||
SiH2_1A1 -0.3266167424 -0.0215673496
|
||||
SiH2_3B1 -0.3228937257 -0.0178283326
|
||||
SiH3 -0.3287847903 -0.0242924512
|
||||
SiH4 -0.3335155549 -0.0296788715
|
||||
SiO -0.4312516982 -0.0856272075
|
||||
67
Data/data_very_last/data_HF_HF_PBE_VTZ
Normal file
67
Data/data_very_last/data_HF_HF_PBE_VTZ
Normal file
|
|
@ -0,0 +1,67 @@
|
|||
Be -0.0325306587 -0.0325306587
|
||||
BeH -0.0331943272 -0.0331943272
|
||||
C -0.0411684382 -0.0064865803
|
||||
C2H2 -0.0883258943 -0.0263310165
|
||||
C2H4 -0.0893851820 -0.0279124303
|
||||
C2H6 -0.0906826883 -0.0301092032
|
||||
CH -0.0429294122 -0.0098803011
|
||||
CH2_1A1 -0.0444795920 -0.0125852984
|
||||
CH2_3B1 -0.0421106235 -0.0103807766
|
||||
CH3 -0.0443840555 -0.0136178287
|
||||
CH3Cl -0.3861153885 -0.0472977973
|
||||
CH4 -0.0459628030 -0.0158839578
|
||||
CN -0.0965848676 -0.0292453451
|
||||
CO -0.1095545798 -0.0402686262
|
||||
CO2 -0.1746635470 -0.0706830883
|
||||
CS -0.3684021270 -0.0339093835
|
||||
Cl -0.3388054947 -0.0294926118
|
||||
Cl2 -0.6815978461 -0.0644097217
|
||||
ClF -0.4180831927 -0.0711140935
|
||||
ClO -0.4047087690 -0.0590882011
|
||||
F -0.0753008897 -0.0365956714
|
||||
F2 -0.1538589196 -0.0771897598
|
||||
H 0.0000000000 0.0000000000
|
||||
H2CO -0.1100582609 -0.0428770127
|
||||
H2O -0.0674710637 -0.0313603609
|
||||
H2O2 -0.1321717564 -0.0594403513
|
||||
H2S -0.3241351818 -0.0235143309
|
||||
H3COH -0.1118505716 -0.0453988774
|
||||
H3CSH -0.3695788781 -0.0384283919
|
||||
HCN -0.0977106866 -0.0321339228
|
||||
HCO -0.1088588483 -0.0406610396
|
||||
HCl -0.3407773464 -0.0325322285
|
||||
HF -0.0790536681 -0.0410653645
|
||||
HOCl -0.4068432644 -0.0618634726
|
||||
Li -0.0238585090 -0.0238585090
|
||||
Li2 -0.0476633674 -0.0476633674
|
||||
LiF -0.1040293945 -0.0660039356
|
||||
LiH -0.0251190464 -0.0251190464
|
||||
N -0.0468916514 -0.0103997854
|
||||
N2 -0.1065381428 -0.0376673385
|
||||
N2H4 -0.1104987657 -0.0429050052
|
||||
NH -0.0506196911 -0.0152980138
|
||||
NH2 -0.0536531944 -0.0192956633
|
||||
NH3 -0.0558740951 -0.0224652691
|
||||
NO -0.1169044695 -0.0455968072
|
||||
Na -0.2691503666 -0.2419347680
|
||||
Na2 -0.5366319231 -0.4819347194
|
||||
NaCl -0.6114189314 -0.2762051819
|
||||
O -0.0606110227 -0.0228374331
|
||||
O2 -0.1265694953 -0.0529542690
|
||||
OH -0.0644703610 -0.0276435144
|
||||
P -0.3015247322 -0.0080140759
|
||||
P2 -0.6132047990 -0.0296521996
|
||||
PH2 -0.3050552272 -0.0139423766
|
||||
PH3 -0.3059095427 -0.0160070444
|
||||
S -0.3207860165 -0.0178658975
|
||||
S2 -0.6472578799 -0.0443706224
|
||||
SO -0.3873064395 -0.0490544964
|
||||
SO2 -0.4554976752 -0.0823031741
|
||||
Si -0.2855023530 -0.0048049219
|
||||
Si2 -0.5726255202 -0.0135200902
|
||||
Si2H6 -0.5758606343 -0.0230546185
|
||||
SiH2_1A1 -0.2877477645 -0.0088535721
|
||||
SiH2_3B1 -0.2860162569 -0.0071428717
|
||||
SiH3 -0.2872878170 -0.0095537791
|
||||
SiH4 -0.2879141478 -0.0115443071
|
||||
SiO -0.3543263607 -0.0377730036
|
||||
67
Data/data_very_last/data_HF_LDA_VDZ
Normal file
67
Data/data_very_last/data_HF_LDA_VDZ
Normal file
|
|
@ -0,0 +1,67 @@
|
|||
Be -0.0413555830 -0.0413555830
|
||||
BeH -0.0450712179 -0.0450712179
|
||||
C -0.0592790957 -0.0191925066
|
||||
C2H2 -0.1449164862 -0.0671968251
|
||||
C2H4 -0.1515296096 -0.0738803566
|
||||
C2H6 -0.1592496058 -0.0819258747
|
||||
CH -0.0667177116 -0.0274032259
|
||||
CH2_1A1 -0.0731374201 -0.0342483603
|
||||
CH2_3B1 -0.0693862014 -0.0300435830
|
||||
CH3 -0.0769904487 -0.0381843176
|
||||
CH3Cl -0.4076428184 -0.1075816122
|
||||
CH4 -0.0829226492 -0.0444227291
|
||||
CN -0.1482223158 -0.0693388978
|
||||
CO -0.1652368638 -0.0863791406
|
||||
CO2 -0.2667344280 -0.1488431507
|
||||
CS -0.3748734186 -0.0760694456
|
||||
Cl -0.3249909133 -0.0629063788
|
||||
Cl2 -0.6571330920 -0.1338064029
|
||||
ClF -0.4439108296 -0.1429397662
|
||||
ClO -0.4249088252 -0.1237239723
|
||||
F -0.1122096883 -0.0725851276
|
||||
F2 -0.2296507040 -0.1508448866
|
||||
H -0.0000000000 -0.0000000000
|
||||
H2CO -0.1742493420 -0.0959359988
|
||||
H2O -0.1079783303 -0.0684064266
|
||||
H2O2 -0.2063227615 -0.1271392628
|
||||
H2S -0.3141592381 -0.0554974387
|
||||
H3COH -0.1834991478 -0.1053467782
|
||||
H3CSH -0.3914961821 -0.0939312842
|
||||
HCN -0.1545919771 -0.0762261007
|
||||
HCO -0.1687596053 -0.0901405502
|
||||
HCl -0.3309217348 -0.0698092131
|
||||
HF -0.1210498499 -0.0815927936
|
||||
HOCl -0.4315649343 -0.1305021521
|
||||
Li -0.0364582763 -0.0364582763
|
||||
Li2 -0.0747115443 -0.0747115443
|
||||
LiF -0.1596833948 -0.1202884042
|
||||
LiH -0.0417567127 -0.0417567127
|
||||
N -0.0699504061 -0.0288849307
|
||||
N2 -0.1643629326 -0.0852534861
|
||||
N2H4 -0.1824583920 -0.1037553125
|
||||
NH -0.0794969838 -0.0394110104
|
||||
NH2 -0.0878823552 -0.0483653923
|
||||
NH3 -0.0950220071 -0.0557981976
|
||||
NO -0.1782299695 -0.0989637657
|
||||
Na -0.2472982263 -0.2098515868
|
||||
Na2 -0.4953757581 -0.4204612756
|
||||
NaCl -0.5824624520 -0.2836701502
|
||||
O -0.0910211262 -0.0506791723
|
||||
O2 -0.1924178195 -0.1128213601
|
||||
OH -0.1002086858 -0.0604104348
|
||||
P -0.2822686409 -0.0229281036
|
||||
P2 -0.5842328164 -0.0686841723
|
||||
PH2 -0.2942369815 -0.0371660077
|
||||
PH3 -0.2988688926 -0.0427213410
|
||||
S -0.3030214282 -0.0422301847
|
||||
S2 -0.6165655843 -0.0965949872
|
||||
SO -0.4047192788 -0.1054111687
|
||||
SO2 -0.5087812297 -0.1716080001
|
||||
Si -0.2714193716 -0.0144744304
|
||||
Si2 -0.5502546555 -0.0380552620
|
||||
Si2H6 -0.5725791240 -0.0646623372
|
||||
SiH2_1A1 -0.2812290005 -0.0259757104
|
||||
SiH2_3B1 -0.2781395833 -0.0225203657
|
||||
SiH3 -0.2836251312 -0.0289460554
|
||||
SiH4 -0.2881349780 -0.0343218153
|
||||
SiO -0.3770346943 -0.0817363519
|
||||
67
Data/data_very_last/data_HF_LDA_VTZ
Normal file
67
Data/data_very_last/data_HF_LDA_VTZ
Normal file
|
|
@ -0,0 +1,67 @@
|
|||
Be -0.0328403232 -0.0328403232
|
||||
BeH -0.0333112142 -0.0333112142
|
||||
C -0.0399485195 -0.0084949394
|
||||
C2H2 -0.0849965855 -0.0296190882
|
||||
C2H4 -0.0864061572 -0.0315258061
|
||||
C2H6 -0.0880404562 -0.0340607851
|
||||
CH -0.0413302162 -0.0117237767
|
||||
CH2_1A1 -0.0428572129 -0.0143815709
|
||||
CH2_3B1 -0.0408003787 -0.0124280237
|
||||
CH3 -0.0431380291 -0.0156341171
|
||||
CH3Cl -0.3166194633 -0.0532088892
|
||||
CH4 -0.0449196408 -0.0180463017
|
||||
CN -0.0912603884 -0.0323531423
|
||||
CO -0.1011930590 -0.0419937307
|
||||
CO2 -0.1599879155 -0.0728182686
|
||||
CS -0.3044220790 -0.0388309719
|
||||
Cl -0.2715722282 -0.0340569341
|
||||
Cl2 -0.5463425667 -0.0729578381
|
||||
ClF -0.3415357942 -0.0745239791
|
||||
ClO -0.3314516551 -0.0642742555
|
||||
F -0.0668747617 -0.0361331462
|
||||
F2 -0.1362881343 -0.0755422842
|
||||
H -0.0000000000 -0.0000000000
|
||||
H2CO -0.1022514602 -0.0450131478
|
||||
H2O -0.0617713722 -0.0322399028
|
||||
H2O2 -0.1207438165 -0.0611051082
|
||||
H2S -0.2626363464 -0.0277331601
|
||||
H3COH -0.1046309163 -0.0480217846
|
||||
H3CSH -0.3060610914 -0.0441646983
|
||||
HCN -0.0922496526 -0.0351700850
|
||||
HCO -0.1010129271 -0.0427855796
|
||||
HCl -0.2733501793 -0.0369265935
|
||||
HF -0.0700713703 -0.0401105799
|
||||
HOCl -0.3332228009 -0.0668987974
|
||||
Li -0.0251689099 -0.0251689099
|
||||
Li2 -0.0504159448 -0.0504159448
|
||||
LiF -0.0966901926 -0.0666239088
|
||||
LiH -0.0266035526 -0.0266035526
|
||||
N -0.0448049506 -0.0132551254
|
||||
N2 -0.0992004855 -0.0404608315
|
||||
N2H4 -0.1038895606 -0.0464816055
|
||||
NH -0.0478481181 -0.0176058940
|
||||
NH2 -0.0506063271 -0.0213497293
|
||||
NH3 -0.0527778405 -0.0244338035
|
||||
NO -0.1076417217 -0.0479410504
|
||||
Na -0.2343727105 -0.1975543616
|
||||
Na2 -0.4668386597 -0.3931859781
|
||||
NaCl -0.5097033140 -0.2364537132
|
||||
O -0.0558702067 -0.0245695929
|
||||
O2 -0.1158316523 -0.0553086721
|
||||
OH -0.0590843422 -0.0288073877
|
||||
P -0.2456341109 -0.0114740461
|
||||
P2 -0.5002737826 -0.0355974274
|
||||
PH2 -0.2488075304 -0.0173572571
|
||||
PH3 -0.2496659201 -0.0195922673
|
||||
S -0.2596844633 -0.0221965493
|
||||
S2 -0.5241098041 -0.0517786161
|
||||
SO -0.3202136791 -0.0537070378
|
||||
SO2 -0.3814101232 -0.0866690396
|
||||
Si -0.2346803144 -0.0069192747
|
||||
Si2 -0.4716941762 -0.0183999984
|
||||
Si2H6 -0.4738488595 -0.0281835638
|
||||
SiH2_1A1 -0.2368941775 -0.0113348692
|
||||
SiH2_3B1 -0.2352999383 -0.0096737348
|
||||
SiH3 -0.2364428294 -0.0122221515
|
||||
SiH4 -0.2370702209 -0.0143218218
|
||||
SiO -0.2972760417 -0.0404640914
|
||||
67
Data/data_very_last/data_HF_PBE_VDZ
Normal file
67
Data/data_very_last/data_HF_PBE_VDZ
Normal file
|
|
@ -0,0 +1,67 @@
|
|||
Be -0.0351824769 -0.0351824769
|
||||
BeH -0.0388552485 -0.0388552485
|
||||
C -0.0510699993 -0.0116430207
|
||||
C2H2 -0.1344183101 -0.0576176112
|
||||
C2H4 -0.1399273614 -0.0633948925
|
||||
C2H6 -0.1468790719 -0.0707099955
|
||||
CH -0.0589419464 -0.0202153332
|
||||
CH2_1A1 -0.0656398423 -0.0273315465
|
||||
CH2_3B1 -0.0620543871 -0.0232698651
|
||||
CH3 -0.0697891625 -0.0314918277
|
||||
CH3Cl -0.4485264458 -0.0926268919
|
||||
CH4 -0.0756296302 -0.0376105963
|
||||
CN -0.1385480264 -0.0595364666
|
||||
CO -0.1602621525 -0.0808292444
|
||||
CO2 -0.2643184625 -0.1448377360
|
||||
CS -0.4107390525 -0.0626738459
|
||||
Cl -0.3708024335 -0.0523447499
|
||||
Cl2 -0.7514903638 -0.1150230048
|
||||
ClF -0.4945350455 -0.1356678610
|
||||
ClO -0.4711260728 -0.1122111380
|
||||
F -0.1143711298 -0.0733840510
|
||||
F2 -0.2359173340 -0.1543785379
|
||||
H -0.0000000000 -0.0000000000
|
||||
H2CO -0.1684756864 -0.0896113120
|
||||
H2O -0.1067167252 -0.0661534923
|
||||
H2O2 -0.2043054457 -0.1229086249
|
||||
H2S -0.3540431607 -0.0453383842
|
||||
H3COH -0.1768437028 -0.0983067067
|
||||
H3CSH -0.4263637821 -0.0794433089
|
||||
HCN -0.1462686680 -0.0677303702
|
||||
HCO -0.1630027055 -0.0838621283
|
||||
HCl -0.3774160940 -0.0597949312
|
||||
HF -0.1244695758 -0.0839343737
|
||||
HOCl -0.4778474503 -0.1191174411
|
||||
Li -0.0318454142 -0.0318454142
|
||||
Li2 -0.0643723698 -0.0643723698
|
||||
LiF -0.1572266491 -0.1167987935
|
||||
LiH -0.0353611396 -0.0353611396
|
||||
N -0.0623457321 -0.0202876832
|
||||
N2 -0.1586700147 -0.0784429887
|
||||
N2H4 -0.1745072025 -0.0950612790
|
||||
NH -0.0731075734 -0.0322196438
|
||||
NH2 -0.0824285826 -0.0423164076
|
||||
NH3 -0.0901902394 -0.0505399718
|
||||
NO -0.1743177099 -0.0934132184
|
||||
Na -0.2639030394 -0.2359599037
|
||||
Na2 -0.5280585959 -0.4720578896
|
||||
NaCl -0.6450010959 -0.2995748174
|
||||
O -0.0875538843 -0.0456715876
|
||||
O2 -0.1904575335 -0.1084892767
|
||||
OH -0.0979824163 -0.0569610693
|
||||
P -0.3161047916 -0.0141211802
|
||||
P2 -0.6555656358 -0.0534854684
|
||||
PH2 -0.3280651835 -0.0277206946
|
||||
PH3 -0.3325322133 -0.0328347930
|
||||
S -0.3421827385 -0.0318861549
|
||||
S2 -0.6990817187 -0.0799918716
|
||||
SO -0.4453029862 -0.0951906955
|
||||
SO2 -0.5522375300 -0.1629624930
|
||||
Si -0.3008543507 -0.0076854003
|
||||
Si2 -0.6102306083 -0.0250911188
|
||||
Si2H6 -0.6319233510 -0.0497254693
|
||||
SiH2_1A1 -0.3097315922 -0.0176291740
|
||||
SiH2_3B1 -0.3075640871 -0.0153832428
|
||||
SiH3 -0.3124534206 -0.0208577756
|
||||
SiH4 -0.3162563540 -0.0252934030
|
||||
SiO -0.4069844592 -0.0734567575
|
||||
67
Data/data_very_last/data_HF_PBE_VTZ
Normal file
67
Data/data_very_last/data_HF_PBE_VTZ
Normal file
|
|
@ -0,0 +1,67 @@
|
|||
Be -0.0309013145 -0.0309013145
|
||||
BeH -0.0316145298 -0.0316145298
|
||||
C -0.0388318069 -0.0046816952
|
||||
C2H2 -0.0841433373 -0.0224138528
|
||||
C2H4 -0.0853005505 -0.0241486902
|
||||
C2H6 -0.0868997115 -0.0266610254
|
||||
CH -0.0402553268 -0.0076047800
|
||||
CH2_1A1 -0.0416215816 -0.0100199443
|
||||
CH2_3B1 -0.0400487383 -0.0086049088
|
||||
CH3 -0.0420020051 -0.0114272905
|
||||
CH3Cl -0.3698850729 -0.0419830016
|
||||
CH4 -0.0435011721 -0.0135465301
|
||||
CN -0.0914796470 -0.0243940902
|
||||
CO -0.1038539029 -0.0347850972
|
||||
CO2 -0.1669683487 -0.0631245956
|
||||
CS -0.3514493393 -0.0282683974
|
||||
Cl -0.3237107885 -0.0251061700
|
||||
Cl2 -0.6522350554 -0.0564141738
|
||||
ClF -0.3994321930 -0.0630130291
|
||||
ClO -0.3867460827 -0.0519556694
|
||||
F -0.0713938032 -0.0326146670
|
||||
F2 -0.1460663779 -0.0690829288
|
||||
H -0.0000000000 -0.0000000000
|
||||
H2CO -0.1044833782 -0.0374104866
|
||||
H2O -0.0636792211 -0.0274880953
|
||||
H2O2 -0.1255397322 -0.0527287816
|
||||
H2S -0.3095110467 -0.0199529075
|
||||
H3COH -0.1066215516 -0.0402851003
|
||||
H3CSH -0.3541904541 -0.0344648662
|
||||
HCN -0.0928207149 -0.0274605257
|
||||
HCO -0.1034237474 -0.0353770549
|
||||
HCl -0.3257738564 -0.0281293426
|
||||
HF -0.0752834856 -0.0371338967
|
||||
HOCl -0.3894116470 -0.0551957717
|
||||
Li -0.0225237049 -0.0225237049
|
||||
Li2 -0.0448198458 -0.0448198458
|
||||
LiF -0.0985037289 -0.0602608535
|
||||
LiH -0.0235029139 -0.0235029139
|
||||
N -0.0445627146 -0.0084792507
|
||||
N2 -0.1011462516 -0.0324265470
|
||||
N2H4 -0.1053731046 -0.0379460253
|
||||
NH -0.0478115931 -0.0127343655
|
||||
NH2 -0.0506238211 -0.0163957119
|
||||
NH3 -0.0527749537 -0.0194016267
|
||||
NO -0.1109873352 -0.0397556097
|
||||
Na -0.2536086727 -0.2248984566
|
||||
Na2 -0.5055206591 -0.4478379861
|
||||
NaCl -0.5811598636 -0.2549616839
|
||||
O -0.0573115436 -0.0196897146
|
||||
O2 -0.1205776161 -0.0469040922
|
||||
OH -0.0608209062 -0.0240076645
|
||||
P -0.2877659514 -0.0060454212
|
||||
P2 -0.5850301932 -0.0243624012
|
||||
PH2 -0.2909868780 -0.0114079368
|
||||
PH3 -0.2918527102 -0.0133973054
|
||||
S -0.3061745192 -0.0145222859
|
||||
S2 -0.6188515627 -0.0379786866
|
||||
SO -0.3701804163 -0.0428536136
|
||||
SO2 -0.4367558167 -0.0745065179
|
||||
Si -0.2716784652 -0.0032063675
|
||||
Si2 -0.5457046182 -0.0106276252
|
||||
Si2H6 -0.5493713365 -0.0203449579
|
||||
SiH2_1A1 -0.2736718366 -0.0068350197
|
||||
SiH2_3B1 -0.2728468508 -0.0059770954
|
||||
SiH3 -0.2738183016 -0.0079983090
|
||||
SiH4 -0.2742005187 -0.0096508705
|
||||
SiO -0.3369993833 -0.0323472862
|
||||
67
Data/data_very_last/data_HF_pbe_VDZ
Normal file
67
Data/data_very_last/data_HF_pbe_VDZ
Normal file
|
|
@ -0,0 +1,67 @@
|
|||
Be -0.0375632495 -0.0375632495
|
||||
BeH -0.0409372607 -0.0409372607
|
||||
C -0.0550940193 -0.0150525177
|
||||
C2H2 -0.1449493476 -0.0679233730
|
||||
C2H4 -0.1509619815 -0.0740975706
|
||||
C2H6 -0.1581952248 -0.0816276927
|
||||
CH -0.0641520415 -0.0250250897
|
||||
CH2_1A1 -0.0717502421 -0.0331519397
|
||||
CH2_3B1 -0.0666775865 -0.0275169971
|
||||
CH3 -0.0755613998 -0.0370344726
|
||||
CH3Cl -0.4721816776 -0.1040548962
|
||||
CH4 -0.0822447654 -0.0440564430
|
||||
CN -0.1501391872 -0.0713643145
|
||||
CO -0.1724594090 -0.0934168488
|
||||
CO2 -0.2825988080 -0.1641789784
|
||||
CS -0.4330187461 -0.0723947023
|
||||
Cl -0.3883377797 -0.0577822419
|
||||
Cl2 -0.7877024530 -0.1270718071
|
||||
ClF -0.5210848927 -0.1511638856
|
||||
ClO -0.4959915064 -0.1255722952
|
||||
F -0.1217200491 -0.0814951458
|
||||
F2 -0.2525192411 -0.1729914085
|
||||
H 0.0000000000 0.0000000000
|
||||
H2CO -0.1813994688 -0.1030196397
|
||||
H2O -0.1148163047 -0.0749031965
|
||||
H2O2 -0.2196805311 -0.1395758051
|
||||
H2S -0.3718895269 -0.0509064485
|
||||
H3COH -0.1901606174 -0.1120814728
|
||||
H3CSH -0.4489832873 -0.0895885492
|
||||
HCN -0.1580420791 -0.0796322082
|
||||
HCO -0.1751029493 -0.0964389942
|
||||
HCl -0.3958076703 -0.0661360284
|
||||
HF -0.1330750988 -0.0935688095
|
||||
HOCl -0.5036160222 -0.1334681484
|
||||
Li -0.0330685369 -0.0330685369
|
||||
Li2 -0.0673549393 -0.0673549393
|
||||
LiF -0.1668460559 -0.1275610052
|
||||
LiH -0.0372704194 -0.0372704194
|
||||
N -0.0664494541 -0.0238651103
|
||||
N2 -0.1716316632 -0.0918534248
|
||||
N2H4 -0.1879732798 -0.1089345953
|
||||
NH -0.0785872088 -0.0375697802
|
||||
NH2 -0.0890366785 -0.0490271768
|
||||
NH3 -0.0976264663 -0.0582017539
|
||||
NO -0.1874899416 -0.1074096505
|
||||
Na -0.2783939699 -0.2518015035
|
||||
Na2 -0.5572964129 -0.5040072208
|
||||
NaCl -0.6772307083 -0.3211516782
|
||||
O -0.0933194322 -0.0516002903
|
||||
O2 -0.2035534551 -0.1227501334
|
||||
OH -0.1050780426 -0.0645315244
|
||||
P -0.3314134595 -0.0168413789
|
||||
P2 -0.6887353239 -0.0615708729
|
||||
PH2 -0.3448059749 -0.0318875800
|
||||
PH3 -0.3500194184 -0.0377397977
|
||||
S -0.3583765076 -0.0357637876
|
||||
S2 -0.7321308373 -0.0885545102
|
||||
SO -0.4686142561 -0.1068978189
|
||||
SO2 -0.5836866978 -0.1835566231
|
||||
Si -0.3162038000 -0.0100578722
|
||||
Si2 -0.6409667588 -0.0299618570
|
||||
Si2H6 -0.6643562936 -0.0560622651
|
||||
SiH2_1A1 -0.3265365874 -0.0213686209
|
||||
SiH2_3B1 -0.3230740811 -0.0178618544
|
||||
SiH3 -0.3288291740 -0.0241807415
|
||||
SiH4 -0.3334779740 -0.0294629641
|
||||
SiO -0.4303008948 -0.0845145603
|
||||
67
Data/data_very_last/data_HF_pbe_VTZ
Normal file
67
Data/data_very_last/data_HF_pbe_VTZ
Normal file
|
|
@ -0,0 +1,67 @@
|
|||
Be -0.0325670488 -0.0325670488
|
||||
BeH -0.0331262568 -0.0331262568
|
||||
C -0.0409978616 -0.0062574496
|
||||
C2H2 -0.0887381229 -0.0264584955
|
||||
C2H4 -0.0897441080 -0.0280165951
|
||||
C2H6 -0.0909767089 -0.0301758827
|
||||
CH -0.0428296821 -0.0097021713
|
||||
CH2_1A1 -0.0444554790 -0.0124629373
|
||||
CH2_3B1 -0.0421361201 -0.0102990284
|
||||
CH3 -0.0444403928 -0.0135630105
|
||||
CH3Cl -0.3862077470 -0.0471600758
|
||||
CH4 -0.0461500441 -0.0159505177
|
||||
CN -0.0968761850 -0.0292247272
|
||||
CO -0.1096412151 -0.0401155065
|
||||
CO2 -0.1747325071 -0.0703950151
|
||||
CS -0.3686074547 -0.0337496149
|
||||
Cl -0.3387979986 -0.0293352926
|
||||
Cl2 -0.6818403371 -0.0643161304
|
||||
ClF -0.4181303200 -0.0709394564
|
||||
ClO -0.4046589786 -0.0589413470
|
||||
F -0.0750066965 -0.0362583736
|
||||
F2 -0.1537543445 -0.0769768442
|
||||
H 0.0000000000 0.0000000000
|
||||
H2CO -0.1101159845 -0.0427002883
|
||||
H2O -0.0673938582 -0.0312003416
|
||||
H2O2 -0.1320961005 -0.0591805911
|
||||
H2S -0.3243586740 -0.0235527322
|
||||
H3COH -0.1119136343 -0.0452523189
|
||||
H3CSH -0.3697345595 -0.0383670426
|
||||
HCN -0.0980958529 -0.0322365046
|
||||
HCO -0.1088702527 -0.0404213969
|
||||
HCl -0.3409367869 -0.0325093662
|
||||
HF -0.0788463498 -0.0408107413
|
||||
HOCl -0.4068776212 -0.0616942918
|
||||
Li -0.0237695416 -0.0237695416
|
||||
Li2 -0.0475126856 -0.0475126856
|
||||
LiF -0.1035907213 -0.0655155922
|
||||
LiH -0.0250082992 -0.0250082992
|
||||
N -0.0467327276 -0.0101774449
|
||||
N2 -0.1070471897 -0.0378963037
|
||||
N2H4 -0.1106482528 -0.0428277683
|
||||
NH -0.0504440068 -0.0150289219
|
||||
NH2 -0.0536034959 -0.0191423227
|
||||
NH3 -0.0559669686 -0.0224471915
|
||||
NO -0.1171072564 -0.0455649826
|
||||
Na -0.2684565019 -0.2412134483
|
||||
Na2 -0.5353312513 -0.4806048390
|
||||
NaCl -0.6108882785 -0.2754377903
|
||||
O -0.0603057624 -0.0224607672
|
||||
O2 -0.1266749978 -0.0527843978
|
||||
OH -0.0642507452 -0.0273471712
|
||||
P -0.3016699783 -0.0080863128
|
||||
P2 -0.6137591195 -0.0296450503
|
||||
PH2 -0.3051899301 -0.0138991695
|
||||
PH3 -0.3061795183 -0.0160679008
|
||||
S -0.3207905084 -0.0177586565
|
||||
S2 -0.6476901375 -0.0442748511
|
||||
SO -0.3875637479 -0.0488936799
|
||||
SO2 -0.4559093366 -0.0821912865
|
||||
Si -0.2854641829 -0.0047182541
|
||||
Si2 -0.5732567296 -0.0137771402
|
||||
Si2H6 -0.5759785421 -0.0228501454
|
||||
SiH2_1A1 -0.2878614911 -0.0088401772
|
||||
SiH2_3B1 -0.2862943457 -0.0072392376
|
||||
SiH3 -0.2875187244 -0.0095946017
|
||||
SiH4 -0.2881122220 -0.0115421131
|
||||
SiO -0.3541874787 -0.0372919746
|
||||
|
|
@ -1,6 +1,6 @@
|
|||
%!PS-Adobe-3.0 EPSF-3.0
|
||||
%%Creator: cairo 1.14.6 (http://cairographics.org)
|
||||
%%CreationDate: Tue Mar 19 18:52:37 2019
|
||||
%%CreationDate: Wed Mar 20 00:03:49 2019
|
||||
%%Pages: 1
|
||||
%%DocumentData: Clean7Bit
|
||||
%%LanguageLevel: 2
|
||||
|
|
@ -70,7 +70,8 @@ save
|
|||
/Encoding 256 array def
|
||||
0 1 255 { Encoding exch /.notdef put } for
|
||||
Encoding 32 /space put
|
||||
Encoding 34 /quotedbl put
|
||||
Encoding 40 /parenleft put
|
||||
Encoding 41 /parenright put
|
||||
Encoding 45 /hyphen put
|
||||
Encoding 46 /period put
|
||||
Encoding 48 /zero put
|
||||
|
|
@ -80,8 +81,8 @@ Encoding 52 /four put
|
|||
Encoding 53 /five put
|
||||
Encoding 54 /six put
|
||||
Encoding 56 /eight put
|
||||
Encoding 95 /underscore put
|
||||
Encoding 97 /a put
|
||||
Encoding 99 /c put
|
||||
Encoding 100 /d put
|
||||
Encoding 101 /e put
|
||||
Encoding 102 /f put
|
||||
|
|
@ -89,7 +90,7 @@ Encoding 108 /l put
|
|||
Encoding 116 /t put
|
||||
Encoding 117 /u put
|
||||
Encoding 118 /v put
|
||||
/CharStrings 21 dict dup begin
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
|
|
@ -101,22 +102,23 @@ Encoding 118 /v put
|
|||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
/e 13 def
|
||||
/l 14 def
|
||||
/t 15 def
|
||||
/a 16 def
|
||||
/underscore 17 def
|
||||
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|
||||
/f 19 def
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
/a 15 def
|
||||
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|
||||
/parenleft 17 def
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
end readonly def
|
||||
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|
||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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|
||||
|
|
@ -412,9 +419,9 @@ ET
|
|||
q 1 0 0 -1 0 216 cm
|
||||
43.852 10.75 301.297 187.148 re S Q
|
||||
BT
|
||||
8 0 0 8 253.324219 193.898438 Tm
|
||||
8 0 0 8 257.25 193.898438 Tm
|
||||
/f-0-0 1 Tf
|
||||
("delta_e_val")Tj
|
||||
(delta ec\(ful\))Tj
|
||||
ET
|
||||
0.580392 0 0.827451 rg
|
||||
q 1 0 0 -1 0 216 cm
|
||||
|
|
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|
|||
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||||
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||||
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||||
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||||
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||||
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|
||||
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||||
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||||
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|
||||
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|
||||
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||||
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||||
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|
||||
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|
||||
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|
||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
249.301 135.602 l 249.551 135.551 l 261.199 135.551 l 261.449 135.5 l 311.801
|
||||
135.5 l S Q
|
||||
0 g
|
||||
BT
|
||||
8 0 0 8 255.5 184.597656 Tm
|
||||
/f-0-0 1 Tf
|
||||
(delta ec\(val\))Tj
|
||||
ET
|
||||
0 0.619608 0.45098 rg
|
||||
q 1 0 0 -1 0 216 cm
|
||||
310.852 28.398 m 334.949 28.398 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
l 111.648 136.25 l 111.898 136.25 l 112.199 136.301 l 112.449 136.301 l
|
||||
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|
||||
114 136.449 l 114.25 136.449 l 114.5 136.5 l 114.75 136.5 l 115 136.551
|
||||
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|
||||
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|
||||
117.602 136.852 l 117.852 136.852 l 118.102 136.898 l 118.398 136.949 l
|
||||
118.648 136.949 l 119.398 137.102 l 119.648 137.102 l 119.949 137.148 l
|
||||
120.949 137.352 l 121.199 137.398 l 121.5 137.449 l 122.25 137.602 l 122.5
|
||||
137.648 l 122.75 137.75 l 123.051 137.801 l 123.301 137.852 l 123.551 137.949
|
||||
l 123.801 138 l 124.051 138.102 l 124.301 138.148 l 124.602 138.25 l 124.852
|
||||
|
|
@ -536,130 +667,6 @@ l 223.25 137.699 l 223.5 137.648 l 223.75 137.551 l 224.5 137.398 l 224.801
|
|||
245.949 135.648 l 246.199 135.602 l 249.301 135.602 l 249.551 135.551 l
|
||||
261.199 135.551 l 261.449 135.5 l 311.801 135.5 l S Q
|
||||
0 g
|
||||
BT
|
||||
8 0 0 8 255.074219 184.597656 Tm
|
||||
/f-0-0 1 Tf
|
||||
("delta_e_ful")Tj
|
||||
ET
|
||||
0 0.619608 0.45098 rg
|
||||
q 1 0 0 -1 0 216 cm
|
||||
310.852 28.398 m 334.949 28.398 l S Q
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
117.602 136.852 l 117.852 136.852 l 118.102 136.898 l 118.398 136.949 l
|
||||
118.648 136.949 l 119.398 137.102 l 119.648 137.102 l 119.949 137.148 l
|
||||
120.949 137.352 l 121.199 137.398 l 121.5 137.449 l 122.25 137.602 l 122.5
|
||||
137.648 l 122.75 137.75 l 123.051 137.801 l 123.301 137.852 l 123.551 137.949
|
||||
l 123.801 138 l 124.051 138.102 l 124.301 138.148 l 124.602 138.25 l 124.852
|
||||
138.352 l 125.102 138.449 l 125.352 138.551 l 125.602 138.648 l 126.102
|
||||
138.852 l 126.398 138.949 l 126.648 139.102 l 126.898 139.199 l 127.148
|
||||
139.352 l 127.398 139.5 l 127.648 139.602 l 127.949 139.75 l 128.199 139.898
|
||||
l 128.449 140.102 l 128.949 140.398 l 129.199 140.602 l 129.5 140.801 l
|
||||
129.75 140.949 l 130 141.148 l 130.25 141.398 l 130.5 141.602 l 130.75
|
||||
141.801 l 131.051 142.051 l 132.051 143.051 l 132.301 143.352 l 132.602
|
||||
143.602 l 132.852 143.898 l 133.602 144.801 l 133.852 145.148 l 134.148
|
||||
145.449 l 134.398 145.801 l 134.648 146.148 l 135.148 146.852 l 135.398
|
||||
147.199 l 135.699 147.551 l 135.949 147.949 l 136.199 148.301 l 136.449
|
||||
148.699 l 136.699 149.051 l 136.949 149.398 l 137.25 149.801 l 137.5 150.148
|
||||
l 138 150.852 l 138.25 151.148 l 138.5 151.449 l 138.801 151.75 l 139.051
|
||||
152.051 l 139.301 152.301 l 139.801 152.699 l 140.051 152.852 l 140.352
|
||||
152.949 l 140.602 153.051 l 140.852 153.102 l 141.102 153.102 l 141.352
|
||||
153.051 l 141.602 152.949 l 141.898 152.852 l 142.148 152.648 l 142.398
|
||||
152.449 l 142.648 152.199 l 142.898 151.898 l 143.148 151.602 l 143.449
|
||||
151.25 l 143.699 150.852 l 143.949 150.398 l 144.449 149.398 l 144.699
|
||||
148.801 l 145 148.102 l 145.25 147.352 l 145.5 146.449 l 145.75 145.398
|
||||
l 146 144.148 l 146.25 142.648 l 146.551 140.898 l 146.801 138.75 l 147.051
|
||||
136.102 l 147.301 132.852 l 147.551 128.949 l 147.801 124.148 l 148.102
|
||||
118.301 l 148.352 111.301 l 148.602 103 l 148.852 93.352 l 149.102 82.301
|
||||
l 149.352 70 l 149.648 56.949 l 149.898 43.949 l 150.148 32.301 l 150.398
|
||||
24.199 l 150.648 22.75 l 150.898 30.5 l 151.199 44.5 l 151.449 61.301 l
|
||||
151.699 78.5 l 151.949 94.699 l 152.199 109.199 l 152.449 121.5 l 152.75
|
||||
131.602 l 153 139.648 l 153.25 145.852 l 153.5 150.352 l 153.75 153.551
|
||||
l 154 155.648 l 154.25 156.852 l 154.551 157.398 l 154.801 157.5 l 155.051
|
||||
157.25 l 155.301 156.801 l 155.551 156.199 l 155.801 155.551 l 156.102
|
||||
154.949 l 156.352 154.352 l 156.602 153.898 l 156.852 153.5 l 157.102 153.25
|
||||
l 157.352 153.148 l 157.648 153.148 l 157.898 153.301 l 158.148 153.551
|
||||
l 158.398 153.949 l 158.648 154.398 l 158.898 154.949 l 159.199 155.551
|
||||
l 159.699 156.949 l 160.449 159.199 l 160.75 159.949 l 161 160.75 l 161.5
|
||||
162.25 l 161.75 163.051 l 162 163.801 l 162.301 164.602 l 162.551 165.352
|
||||
l 162.801 166.148 l 163.301 167.75 l 163.551 168.602 l 163.852 169.449
|
||||
l 164.102 170.301 l 164.352 171.148 l 164.602 172 l 164.852 172.898 l 165.102
|
||||
173.801 l 165.398 174.699 l 165.648 175.602 l 165.898 176.551 l 166.148
|
||||
177.449 l 166.398 178.352 l 166.648 179.301 l 166.949 180.199 l 167.199
|
||||
181.148 l 167.449 182.051 l 167.699 182.949 l 167.949 183.801 l 168.199
|
||||
184.648 l 168.5 185.5 l 168.75 186.352 l 169 187.102 l 169.25 187.898 l
|
||||
169.5 188.602 l 169.75 189.301 l 170.051 189.949 l 170.301 190.551 l 170.551
|
||||
191.102 l 171.051 192.102 l 171.301 192.5 l 171.602 192.852 l 171.852 193.148
|
||||
l 172.102 193.398 l 172.352 193.551 l 172.602 193.699 l 172.852 193.75
|
||||
l 173.148 193.75 l 173.398 193.648 l 173.648 193.551 l 173.898 193.352 l
|
||||
174.148 193.102 l 174.398 192.801 l 174.699 192.449 l 174.949 192.051 l
|
||||
175.449 191.051 l 175.699 190.5 l 175.949 189.898 l 176.25 189.25 l 176.5
|
||||
188.551 l 177 187.051 l 177.5 185.449 l 177.801 184.602 l 178.051 183.75
|
||||
l 178.301 182.852 l 178.551 181.949 l 178.801 181.051 l 179.051 180.148
|
||||
l 179.352 179.199 l 179.602 178.301 l 179.852 177.398 l 180.102 176.449
|
||||
l 180.352 175.551 l 180.602 174.648 l 180.898 173.75 l 181.148 172.852
|
||||
l 181.398 171.949 l 181.648 171.102 l 181.898 170.199 l 182.148 169.352
|
||||
l 182.398 168.551 l 182.699 167.699 l 182.949 166.898 l 183.199 166.102
|
||||
l 183.449 165.301 l 183.699 164.551 l 183.949 163.75 l 184.25 163 l 185.5
|
||||
159.25 l 185.801 158.5 l 186.301 157.102 l 186.551 156.398 l 186.801 155.801
|
||||
l 187.051 155.199 l 187.352 154.699 l 187.602 154.301 l 187.852 154 l 188.102
|
||||
153.852 l 188.352 153.801 l 188.602 153.898 l 188.898 154.148 l 189.148
|
||||
154.551 l 189.398 155.102 l 189.648 155.75 l 189.898 156.551 l 190.148
|
||||
157.398 l 190.449 158.301 l 190.699 159.199 l 190.949 160 l 191.199 160.602
|
||||
l 191.449 160.898 l 191.699 160.801 l 192 160.051 l 192.25 158.5 l 192.5
|
||||
155.852 l 192.75 151.898 l 193 146.301 l 193.25 138.801 l 193.551 129.148
|
||||
l 193.801 117.199 l 194.051 102.898 l 194.301 86.449 l 194.551 68.551 l
|
||||
194.801 50.352 l 195.102 33.75 l 195.352 21.898 l 195.602 19.551 l 195.852
|
||||
25.352 l 196.102 35.801 l 196.352 48.352 l 196.648 61.449 l 196.898 74.051
|
||||
l 197.148 85.602 l 197.398 95.898 l 197.648 104.852 l 197.898 112.5 l 198.199
|
||||
118.949 l 198.449 124.352 l 198.699 128.852 l 198.949 132.551 l 199.199
|
||||
135.602 l 199.449 138.148 l 199.75 140.301 l 200 142.102 l 200.25 143.602
|
||||
l 200.5 144.898 l 200.75 146 l 201 146.949 l 201.301 147.75 l 201.551 148.5
|
||||
l 201.801 149.148 l 202.301 150.25 l 202.551 150.699 l 202.852 151.148
|
||||
l 203.352 151.852 l 203.602 152.148 l 203.852 152.352 l 204.102 152.602
|
||||
l 204.398 152.75 l 204.648 152.852 l 204.898 152.898 l 205.398 152.898 l
|
||||
205.648 152.801 l 205.949 152.699 l 206.199 152.551 l 206.449 152.352 l
|
||||
206.699 152.148 l 206.949 151.898 l 207.199 151.602 l 207.5 151.352 l 207.75
|
||||
151 l 208 150.699 l 208.25 150.352 l 208.75 149.648 l 209.051 149.25 l
|
||||
209.301 148.898 l 209.551 148.551 l 209.801 148.148 l 210.051 147.801 l
|
||||
210.301 147.398 l 210.551 147.051 l 210.852 146.699 l 211.102 146.352 l
|
||||
211.602 145.648 l 211.852 145.301 l 212.102 145 l 212.398 144.648 l 212.648
|
||||
144.352 l 213.398 143.449 l 214.699 142.148 l 214.949 141.949 l 215.199
|
||||
141.699 l 215.5 141.5 l 215.75 141.25 l 216.25 140.852 l 216.5 140.648
|
||||
l 216.75 140.5 l 217.051 140.301 l 217.301 140.148 l 217.801 139.852 l 218.051
|
||||
139.699 l 218.301 139.551 l 218.602 139.398 l 218.852 139.25 l 219.102
|
||||
139.148 l 219.352 139 l 219.602 138.898 l 219.852 138.801 l 220.148 138.648
|
||||
l 220.398 138.551 l 220.648 138.449 l 220.898 138.398 l 221.148 138.301
|
||||
l 221.398 138.199 l 221.699 138.102 l 221.949 138.051 l 222.199 137.949
|
||||
l 222.449 137.898 l 222.699 137.801 l 222.949 137.75 l 223.25 137.699 l
|
||||
223.5 137.648 l 223.75 137.551 l 224.5 137.398 l 224.801 137.352 l 225.551
|
||||
137.199 l 225.801 137.199 l 226.051 137.148 l 226.352 137.102 l 226.852
|
||||
137 l 227.102 137 l 227.602 136.898 l 227.898 136.898 l 228.148 136.852
|
||||
l 228.398 136.801 l 228.648 136.801 l 229.148 136.699 l 229.449 136.699
|
||||
l 229.699 136.648 l 229.949 136.648 l 230.199 136.602 l 230.449 136.602
|
||||
l 230.699 136.551 l 231 136.551 l 231.25 136.5 l 231.5 136.5 l 231.75 136.449
|
||||
l 232 136.449 l 232.25 136.398 l 232.551 136.398 l 232.801 136.352 l 233.051
|
||||
136.352 l 233.301 136.301 l 233.551 136.301 l 233.801 136.25 l 234.352
|
||||
136.25 l 234.602 136.199 l 234.852 136.199 l 235.102 136.148 l 235.648 136.148
|
||||
l 235.898 136.102 l 236.148 136.102 l 236.398 136.051 l 236.898 136.051
|
||||
l 237.199 136 l 237.699 136 l 237.949 135.949 l 238.449 135.949 l 238.699
|
||||
135.898 l 239.25 135.898 l 239.5 135.852 l 240.25 135.852 l 240.551 135.801
|
||||
l 241.301 135.801 l 241.551 135.75 l 242.352 135.75 l 242.602 135.699 l
|
||||
243.898 135.699 l 244.148 135.648 l 245.949 135.648 l 246.199 135.602 l
|
||||
249.301 135.602 l 249.551 135.551 l 261.199 135.551 l 261.449 135.5 l 311.801
|
||||
135.5 l S Q
|
||||
0 g
|
||||
q 1 0 0 -1 0 216 cm
|
||||
43.852 10.75 301.297 187.148 re S Q
|
||||
Q Q
|
||||
|
|
|
|||
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Reference in New Issue
Block a user