diff --git a/Big_data/Mixed_core/vdz/data_CC+LDA_ful_vdz b/Big_data/Mixed_core/vdz/data_CC+LDA_ful_vdz
index b7b42ad..8efa5b9 100644
--- a/Big_data/Mixed_core/vdz/data_CC+LDA_ful_vdz
+++ b/Big_data/Mixed_core/vdz/data_CC+LDA_ful_vdz
@@ -9,24 +9,24 @@ CH2_1A1  -39.0957974576
 CH2_3B1  -39.1111682586
 CH3  -39.7931657917
 CH3Cl  -499.848610192
-CH4  -40.7790265996
-CN  -92.5732725519
-CO  -113.20255983
-CO2  -188.313146072
-CS  -435.871876483
-Cl  -459.973687347
-Cl2  -919.589046254
-ClF  -559.850895479
-ClO  -535.018180315
-F  -99.9523985392
-F2  -199.208615401
-H  -0.72951810962
-H2CO  -114.21852437
-H2O  -76.4160302069
-H2O2  -151.302038799
-H2S  -399.072012381
-H3COH  -115.734634996
-H3CSH  -438.23892971
+CH4  -40.4701938959
+CN  -92.6383412936
+CO  -113.219990032
+CO2  -188.414953203
+CS  -435.979479227
+Cl  -459.923990294
+Cl2  -919.920802819
+ClF  -559.638071765
+ClO  -534.99896492
+F  -99.6401033297
+F2  -199.326292716
+H  -0.49927840342
+H2CO  -114.393359656
+H2O  -76.3495228696
+H2O2  -151.400630931
+H2S  -399.179266256
+H3COH  -115.60443958
+H3CSH  -438.446712252
 HCN  -93.3427418007
 HCO  -113.745130228
 HCl  -460.585661739
diff --git a/Big_data/Mixed_core/vdz/data_CC+LDA_val_vdz b/Big_data/Mixed_core/vdz/data_CC+LDA_val_vdz
index d1a93f8..2e08970 100644
--- a/Big_data/Mixed_core/vdz/data_CC+LDA_val_vdz
+++ b/Big_data/Mixed_core/vdz/data_CC+LDA_val_vdz
@@ -9,24 +9,24 @@ CH2_1A1  -39.0558719121
 CH2_3B1  -39.0709621898
 CH3  -39.7534788833
 CH3Cl  -499.542510012
-CH4  -40.4768386106
-CN  -92.5339238209
-CO  -113.121292562
-CO2  -188.231331178
-CS  -435.749387604
-Cl  -459.669994229
-Cl2  -919.321840302
-ClF  -559.317244844
-ClO  -534.709732817
-F  -99.6439810361
-F2  -199.166595455
-H  -0.64585710622
-H2CO  -114.21852437
-H2O  -76.3349856921
-H2O2  -151.260672922
-H2S  -398.989095567
-H3COH  -115.472205375
-H3CSH  -438.158142858
+CH4  -40.4308451649
+CN  -92.557074026
+CO  -113.138175139
+CO2  -188.292464324
+CS  -435.675786109
+Cl  -459.656784342
+Cl2  -919.387152184
+ClF  -559.329624267
+ClO  -534.690547417
+F  -99.5980833837
+F2  -199.242631713
+H  -0.49927840342
+H2CO  -114.312315141
+H2O  -76.3081569932
+H2O2  -151.317714117
+H2S  -398.916836635
+H3COH  -115.523652729
+H3CSH  -438.144524263
 HCN  -93.2619836772
 HCO  -113.66367518
 HCl  -460.319359559
diff --git a/Big_data/Mixed_core/vdz/data_CC+PBE_ful_vdz b/Big_data/Mixed_core/vdz/data_CC+PBE_ful_vdz
index db5e2d7..0dcbc3e 100644
--- a/Big_data/Mixed_core/vdz/data_CC+PBE_ful_vdz
+++ b/Big_data/Mixed_core/vdz/data_CC+PBE_ful_vdz
@@ -9,24 +9,24 @@ CH2_1A1  -39.0944177183
 CH2_3B1  -39.108620612
 CH3  -39.7918038519
 CH3Cl  -499.913354805
-CH4  -40.8365475069
-CN  -92.5725696615
-CO  -113.204650624
-CO2  -188.320331977
-CS  -435.887765683
-Cl  -460.031786962
-Cl2  -919.652427018
-ClF  -559.981184442
-ClO  -535.095298672
-F  -100.02325821
-F2  -199.218373167
-H  -0.75265697722
-H2CO  -114.21852437
-H2O  -76.423298568
-H2O2  -151.30889522
-H2S  -399.085373113
-H3COH  -115.792205698
-H3CSH  -438.245733913
+CH4  -40.4694910055
+CN  -92.6404320878
+CO  -113.227175937
+CO2  -188.430842403
+CS  -436.037578842
+Cl  -459.987371058
+Cl2  -920.051091782
+ClF  -559.715190122
+ClO  -535.069824591
+F  -99.6498610963
+F2  -199.349431584
+H  -0.49927840342
+H2CO  -114.400628017
+H2O  -76.3563792912
+H2O2  -151.413991663
+H2S  -399.236836958
+H3COH  -115.611243783
+H3CSH  -438.504233159
 HCN  -93.3461993573
 HCO  -113.751684801
 HCl  -460.650456332
diff --git a/Big_data/Mixed_core/vdz/data_CC+PBE_val_vdz b/Big_data/Mixed_core/vdz/data_CC+PBE_val_vdz
index 7818beb..5d01fe9 100644
--- a/Big_data/Mixed_core/vdz/data_CC+PBE_val_vdz
+++ b/Big_data/Mixed_core/vdz/data_CC+PBE_val_vdz
@@ -9,24 +9,24 @@ CH2_1A1  -39.0555383975
 CH2_3B1  -39.0693215077
 CH3  -39.7530189089
 CH3Cl  -499.542753959
-CH4  -40.4753135605
-CN  -92.5340600739
-CO  -113.124924043
-CO2  -188.239682808
-CS  -435.766290176
-Cl  -459.669234279
-Cl2  -919.319913979
-ClF  -559.316717171
-ClO  -534.721608915
-F  -99.6493950335
-F2  -199.176393922
-H  -0.66916472652
-H2CO  -114.21852437
-H2O  -76.3432484655
-H2O2  -151.267659237
-H2S  -399.00269076
-H3COH  -115.469726002
-H3CSH  -438.166005735
+CH4  -40.4309814179
+CN  -92.560705507
+CO  -113.146526768
+CO2  -188.309366896
+CS  -435.675026159
+Cl  -459.654858019
+Cl2  -919.386624511
+ClF  -559.341500365
+ClO  -534.695961415
+F  -99.6078818509
+F2  -199.265939333
+H  -0.49927840342
+H2CO  -114.320577914
+H2O  -76.3151433077
+H2O2  -151.33130931
+H2S  -398.914357262
+H3COH  -115.531515605
+H3CSH  -438.142999213
 HCN  -93.2666626058
 HCO  -113.671366935
 HCl  -460.318663774
diff --git a/Big_data/Mixed_core/vdz/data_LDA_vdz b/Big_data/Mixed_core/vdz/data_LDA_vdz
index 0986602..6d07c9d 100644
--- a/Big_data/Mixed_core/vdz/data_LDA_vdz
+++ b/Big_data/Mixed_core/vdz/data_LDA_vdz
@@ -9,7 +9,6 @@ CH2_1A1 -0.0733685936 -0.0334430481
 CH2_3B1 -0.0696814826 -0.0294754138
 CH3 -0.0772184257 -0.0375315173
 CH3Cl -0.4085558624 -0.1024556819
-CH3SH -0.3917610816 -0.0895730926
 CH4 -0.0829283779 -0.0435796469
 CN -0.1479971196 -0.0667298520
 CO -0.1654273215 -0.0836124285
@@ -27,6 +26,7 @@ H2O -0.1083279486 -0.0669620722
 H2O2 -0.2069200812 -0.1240032674
 H2S -0.3141739560 -0.0517443352
 H3COH -0.1839785398 -0.1031916885
+H3CSH -0.3917610816 -0.0895730926
 HCN -0.1545741837 -0.0738160602
 HCO -0.1691790677 -0.0877240197
 HCl -0.3310497494 -0.0647475685
diff --git a/Big_data/Mixed_core/vdz/data_PBE_vdz b/Big_data/Mixed_core/vdz/data_PBE_vdz
index 8e9b386..cfba349 100644
--- a/Big_data/Mixed_core/vdz/data_PBE_vdz
+++ b/Big_data/Mixed_core/vdz/data_PBE_vdz
@@ -9,7 +9,6 @@ CH2_1A1 -0.0719888543 -0.0331095335
 CH2_3B1 -0.0671338360 -0.0278347317
 CH3 -0.0758564859 -0.0370715429
 CH3Cl -0.4733004748 -0.1026996287
-CH3SH -0.4492819889 -0.0880480425
 CH4 -0.0822254875 -0.0437158999
 CN -0.1500879138 -0.0703613330
 CO -0.1726132269 -0.0919640581
@@ -27,6 +26,7 @@ H2O -0.1151843702 -0.0739483867
 H2O2 -0.2202808130 -0.1375984600
 H2S -0.3717446584 -0.0492649617
 H3COH -0.1907827429 -0.1110545651
+H3CSH -0.4492819889 -0.0880480425
 HCN -0.1580317403 -0.0784949888
 HCO -0.1757336411 -0.0954157746
 HCl -0.3958443424 -0.0640517843
diff --git a/Big_data/Mixed_core/vtz/data_CC+LDA_ful_vtz b/Big_data/Mixed_core/vtz/data_CC+LDA_ful_vtz
index bbc6e64..61c2a38 100644
--- a/Big_data/Mixed_core/vtz/data_CC+LDA_ful_vtz
+++ b/Big_data/Mixed_core/vtz/data_CC+LDA_ful_vtz
@@ -9,24 +9,24 @@ CH2_1A1  -39.104198016
 CH2_3B1  -39.1185646876
 CH3  -39.8040405376
 CH3Cl  -499.88292614
-CH4  -40.7443658217
-CN  -92.6121233156
-CO  -113.246556541
-CO2  -188.428333728
-CS  -435.85273767
-Cl  -459.975987225
-Cl2  -919.698222439
-ClF  -559.925850766
-ClO  -535.075800636
-F  -99.9516938185
-F2  -199.362747187
-H  -0.636312010102
-H2CO  -114.33367415
-H2O  -76.4344997688
-H2O2  -151.420388485
-H2S  -399.056332689
-H3COH  -115.813238421
-H3CSH  -438.273515859
+CH4  -40.4828206856
+CN  -92.6584096714
+CO  -113.256690548
+CO2  -188.48721834
+CS  -435.996921225
+Cl  -459.943357339
+Cl2  -919.972652236
+ClF  -559.721291006
+ClO  -535.065717608
+F  -99.6873934684
+F2  -199.432162449
+H  -0.499809811302
+H2CO  -114.435972479
+H2O  -76.3940812551
+H2O2  -151.479460079
+H2S  -399.197911401
+H3COH  -115.655313879
+H3CSH  -438.475197052
 HCN  -93.3670800323
 HCO  -113.785239158
 HCl  -460.610476174
diff --git a/Big_data/Mixed_core/vtz/data_CC+LDA_val_vtz b/Big_data/Mixed_core/vtz/data_CC+LDA_val_vtz
index 74d8bfe..f2069b7 100644
--- a/Big_data/Mixed_core/vtz/data_CC+LDA_val_vtz
+++ b/Big_data/Mixed_core/vtz/data_CC+LDA_val_vtz
@@ -9,24 +9,24 @@ CH2_1A1  -39.0751920602
 CH2_3B1  -39.0898235194
 CH3  -39.7761509683
 CH3Cl  -499.615194937
-CH4  -40.4791497926
-CN  -92.5848747929
-CO  -113.186576027
-CO2  -188.36769572
-CS  -435.763296134
-Cl  -459.70714635
-Cl2  -919.456958587
-ClF  -559.444915565
-ClO  -534.803849574
-F  -99.6796813404
-F2  -199.330701647
-H  -0.573043486202
-H2CO  -114.33367415
-H2O  -76.3759834957
-H2O2  -151.389906983
-H2S  -398.994780523
-H3COH  -115.575500869
-H3CSH  -438.215657213
+CH4  -40.4555721629
+CN  -92.5984291569
+CO  -113.19605254
+CO2  -188.397776804
+CS  -435.72808035
+Cl  -459.702093487
+Cl2  -919.491717035
+ClF  -559.449339944
+ClO  -534.793705129
+F  -99.6553479281
+F2  -199.368893925
+H  -0.499809811302
+H2CO  -114.377456206
+H2O  -76.3635997532
+H2O2  -151.417907913
+H2S  -398.960173849
+H3COH  -115.597455233
+H3CSH  -438.209981023
 HCN  -93.3089477974
 HCO  -113.725596775
 HCl  -460.370155089
diff --git a/Big_data/Mixed_core/vtz/data_CC+PBE_ful_vtz b/Big_data/Mixed_core/vtz/data_CC+PBE_ful_vtz
index ad2ff97..efa6d5f 100644
--- a/Big_data/Mixed_core/vtz/data_CC+PBE_ful_vtz
+++ b/Big_data/Mixed_core/vtz/data_CC+PBE_ful_vtz
@@ -9,24 +9,24 @@ CH2_1A1  -39.1057598412
 CH2_3B1  -39.1198997069
 CH3  -39.8053175202
 CH3Cl  -499.952085882
-CH4  -40.8075859857
-CN  -92.6133098842
-CO  -113.252151555
-CO2  -188.436688128
-CS  -435.867333902
-Cl  -460.040098191
-Cl2  -919.765427656
-ClF  -560.061149353
-ClO  -535.152291856
-F  -100.024805926
-F2  -199.37096114
-H  -0.653842109102
-H2CO  -114.33367415
-H2O  -76.4422997748
-H2O2  -151.425942153
-H2S  -399.067574154
-H3COH  -115.874847012
-H3CSH  -438.280741362
+CH4  -40.4840072542
+CN  -92.664004685
+CO  -113.265044948
+CO2  -188.501814572
+CS  -436.061032191
+Cl  -460.010562556
+Cl2  -920.107950823
+ClF  -559.797782226
+ClO  -535.138829715
+F  -99.6956074208
+F2  -199.449692548
+H  -0.499809811302
+H2CO  -114.443772485
+H2O  -76.3996349233
+H2O2  -151.490701544
+H2S  -399.259519992
+H3COH  -115.662539382
+H3CSH  -438.538417216
 HCN  -93.3728548349
 HCO  -113.79314435
 HCl  -460.677969452
diff --git a/Big_data/Mixed_core/vtz/data_CC+PBE_val_vtz b/Big_data/Mixed_core/vtz/data_CC+PBE_val_vtz
index dec344c..3c59a41 100644
--- a/Big_data/Mixed_core/vtz/data_CC+PBE_val_vtz
+++ b/Big_data/Mixed_core/vtz/data_CC+PBE_val_vtz
@@ -9,24 +9,24 @@ CH2_1A1  -39.0735934937
 CH2_3B1  -39.0880341341
 CH3  -39.7743452205
 CH3Cl  -499.611004262
-CH4  -40.4747232145
-CN  -92.5829813437
-CO  -113.184307809
-CO2  -188.366529681
-CS  -435.761748028
-Cl  -459.70371367
-Cl2  -919.454125956
-ClF  -559.439967166
-ClO  -534.802384009
-F  -99.6765469183
-F2  -199.331199754
-H  -0.574993774902
-H2CO  -114.33367415
-H2O  -76.3742329724
-H2O2  -151.389101568
-H2S  -398.993467033
-H3COH  -115.572614978
-H3CSH  -438.213371338
+CH4  -40.4536787137
+CN  -92.5961609393
+CO  -113.194886501
+CO2  -188.396228698
+CS  -435.72464767
+Cl  -459.699260856
+Cl2  -919.486768636
+ClF  -559.447874379
+ClO  -534.790570707
+F  -99.655846035
+F2  -199.370844214
+H  -0.499809811302
+H2CO  -114.375705682
+H2O  -76.3627943382
+H2O2  -151.416594423
+H2S  -398.957287958
+H3COH  -115.595169358
+H3CSH  -438.205554444
 HCN  -93.3066885007
 HCO  -113.723964507
 HCl  -460.36748364
diff --git a/Big_data/Mixed_core/vtz/data_LDA_vtz b/Big_data/Mixed_core/vtz/data_LDA_vtz
index 3d0b963..89acfce 100644
--- a/Big_data/Mixed_core/vtz/data_LDA_vtz
+++ b/Big_data/Mixed_core/vtz/data_LDA_vtz
@@ -9,7 +9,6 @@ CH2_1A1 -0.0429234590 -0.0139175032
 CH2_3B1 -0.0407741586 -0.0120329904
 CH3 -0.0431000736 -0.0152105043
 CH3Cl -0.3170219303 -0.0492907271
-CH3SH -0.3062867717 -0.0410707426
 CH4 -0.0447416356 -0.0174931129
 CN -0.0910279914 -0.0310474769
 CO -0.1011619981 -0.0405239904
@@ -27,6 +26,7 @@ H2O -0.0618798151 -0.0313983132
 H2O2 -0.1209514091 -0.0593992429
 H2S -0.2625301206 -0.0247925688
 H3COH -0.1046055790 -0.0467469333
+H3CSH -0.3062867717 -0.0410707426
 HCN -0.0920116133 -0.0338793784
 HCO -0.1011986577 -0.0415562746
 HCl -0.2732842838 -0.0329631992
diff --git a/Big_data/Mixed_core/vtz/data_PBE_vtz b/Big_data/Mixed_core/vtz/data_PBE_vtz
index 810af3e..dc9b00d 100644
--- a/Big_data/Mixed_core/vtz/data_PBE_vtz
+++ b/Big_data/Mixed_core/vtz/data_PBE_vtz
@@ -9,7 +9,6 @@ CH2_1A1 -0.0444852842 -0.0123189367
 CH2_3B1 -0.0421091779 -0.0102436051
 CH3 -0.0443770562 -0.0134047565
 CH3Cl -0.3861816724 -0.0451000521
-CH3SH -0.3695069357 -0.0366441645
 CH4 -0.0459282042 -0.0155996637
 CN -0.0966230050 -0.0287792593
 CO -0.1095163979 -0.0393579515
@@ -27,6 +26,7 @@ H2O -0.0674334833 -0.0305928982
 H2O2 -0.1321928738 -0.0580857532
 H2S -0.3241387118 -0.0219066781
 H3COH -0.1118310819 -0.0444610579
+H3CSH -0.3695069357 -0.0366441645
 HCN -0.0977864159 -0.0316200817
 HCO -0.1091038503 -0.0399240074
 HCl -0.3407775618 -0.0302917498