diff --git a/data/GTH_BASIS_SETS b/data/GTH_BASIS_SETS index 88667a68fd..4840cab770 100644 --- a/data/GTH_BASIS_SETS +++ b/data/GTH_BASIS_SETS @@ -1,4 +1,4 @@ -H SZV-GTH +H SZV-GTH-q1 SZV-GTH 1 1 0 0 4 1 8.3744350009 -0.0283380461 @@ -6,7 +6,7 @@ H SZV-GTH 0.4852528328 -0.3995676063 0.1658236932 -0.5531027541 # -H DZV-GTH +H DZV-GTH-q1 DZV-GTH 1 1 0 0 4 2 8.3744350009 -0.0283380461 0.0000000000 @@ -14,7 +14,7 @@ H DZV-GTH 0.4852528328 -0.3995676063 0.0000000000 0.1658236932 -0.5531027541 1.0000000000 # -H DZVP-GTH +H DZVP-GTH-q1 DZVP-GTH 2 1 0 0 4 2 8.3744350009 -0.0283380461 0.0000000000 @@ -24,7 +24,7 @@ H DZVP-GTH 2 1 1 1 1 0.7270000000 1.0000000000 # -H TZVP-GTH +H TZVP-GTH-q1 TZVP-GTH 2 1 0 0 5 3 10.8827241585 -0.0167058885 0.0000000000 0.0000000000 @@ -35,7 +35,7 @@ H TZVP-GTH 2 1 1 1 1 0.7270000000 1.0000000000 # -H TZV2P-GTH +H TZV2P-GTH-q1 TZV2P-GTH 2 1 0 0 5 3 10.8827241585 -0.0167058885 0.0000000000 0.0000000000 @@ -47,7 +47,7 @@ H TZV2P-GTH 1.4070000000 1.0000000000 0.0000000000 0.3880000000 0.0000000000 1.0000000000 # -H QZV2P-GTH +H QZV2P-GTH-q1 QZV2P-GTH 2 1 0 0 6 4 12.5350945530 0.0114321687 0.0000000000 0.0000000000 0.0000000000 @@ -60,7 +60,7 @@ H QZV2P-GTH 1.4070000000 1.0000000000 0.0000000000 0.3880000000 0.0000000000 1.0000000000 # -H QZV3P-GTH +H QZV3P-GTH-q1 QZV3P-GTH 2 1 0 0 6 4 12.5350945530 0.0114321687 0.0000000000 0.0000000000 0.0000000000 @@ -74,7 +74,7 @@ H QZV3P-GTH 0.8380000000 0.0000000000 1.0000000000 0.0000000000 0.2920000000 0.0000000000 0.0000000000 1.0000000000 # -H aug-DZVP-GTH +H aug-DZVP-GTH-q1 aug-DZVP-GTH 4 1 0 0 4 2 8.3744350009 -0.0283380461 0.0000000000 @@ -88,7 +88,7 @@ H aug-DZVP-GTH 3 1 1 1 1 0.1410000000 1.0000000000 # -H aug-TZVP-GTH +H aug-TZVP-GTH-q1 aug-TZVP-GTH 4 1 0 0 5 3 10.8827241585 -0.0167058885 0.0000000000 0.0000000000 @@ -103,7 +103,7 @@ H aug-TZVP-GTH 3 1 1 1 1 0.1020000000 1.0000000000 # -H aug-TZV2P-GTH +H aug-TZV2P-GTH-q1 aug-TZV2P-GTH 4 1 0 0 5 3 10.8827241585 -0.0167058885 0.0000000000 0.0000000000 @@ -119,7 +119,7 @@ H aug-TZV2P-GTH 4 1 1 1 1 0.1020000000 1.0000000000 # -H aug-QZV2P-GTH +H aug-QZV2P-GTH-q1 aug-QZV2P-GTH 4 1 0 0 6 4 12.5350945530 0.0114321687 0.0000000000 0.0000000000 0.0000000000 @@ -136,7 +136,7 @@ H aug-QZV2P-GTH 4 1 1 1 1 0.0848000000 1.0000000000 # -H aug-QZV3P-GTH +H aug-QZV3P-GTH-q1 aug-QZV3P-GTH 4 1 0 0 6 4 12.5350945530 0.0114321687 0.0000000000 0.0000000000 0.0000000000 @@ -154,7 +154,7 @@ H aug-QZV3P-GTH 5 1 1 1 1 0.0848000000 1.0000000000 # -He SZV-GTH +He SZV-GTH-q2 SZV-GTH 1 1 0 0 5 1 13.1305278312 -0.0500802904 @@ -163,7 +163,7 @@ He SZV-GTH 0.4549715461 -0.4365284986 0.1513197845 -0.2164629317 # -He DZV-GTH +He DZV-GTH-q2 DZV-GTH 1 1 0 0 5 2 13.1305278312 -0.0500802904 0.0000000000 @@ -172,7 +172,7 @@ He DZV-GTH 0.4549715461 -0.4365284986 0.0000000000 0.1513197845 -0.2164629317 1.0000000000 # -He DZVP-GTH +He DZVP-GTH-q2 DZVP-GTH 2 1 0 0 5 2 13.1305278312 -0.0500802904 0.0000000000 @@ -183,7 +183,7 @@ He DZVP-GTH 2 1 1 1 1 1.2750000000 1.0000000000 # -He TZVP-GTH +He TZVP-GTH-q2 TZVP-GTH 2 1 0 0 6 3 14.9231368362 0.0343142688 0.0000000000 0.0000000000 @@ -195,7 +195,7 @@ He TZVP-GTH 2 1 1 1 1 1.2750000000 1.0000000000 # -He TZV2P-GTH +He TZV2P-GTH-q2 TZV2P-GTH 2 1 0 0 6 3 14.9231368362 0.0343142688 0.0000000000 0.0000000000 @@ -208,7 +208,7 @@ He TZV2P-GTH 3.0440000000 1.0000000000 0.0000000000 0.7580000000 0.0000000000 1.0000000000 # -He QZV2P-GTH +He QZV2P-GTH-q2 QZV2P-GTH 2 1 0 0 7 4 16.7962354569 -0.0217345796 0.0000000000 0.0000000000 0.0000000000 @@ -222,7 +222,7 @@ He QZV2P-GTH 3.0440000000 1.0000000000 0.0000000000 0.7580000000 0.0000000000 1.0000000000 # -He QZV3P-GTH +He QZV3P-GTH-q2 QZV3P-GTH 2 1 0 0 7 4 16.7962354569 -0.0217345796 0.0000000000 0.0000000000 0.0000000000 @@ -237,7 +237,7 @@ He QZV3P-GTH 1.7450000000 0.0000000000 1.0000000000 0.0000000000 0.5600000000 0.0000000000 0.0000000000 1.0000000000 # -Li SZV-GTH +Li SZV-GTH-q3 SZV-GTH 1 1 0 0 5 2 7.2610457926 -0.2798628497 0.0501840556 @@ -246,7 +246,7 @@ Li SZV-GTH 0.0797152017 -0.0282408543 -0.4643021689 0.0294029590 0.0106542324 -0.6220213304 # -Li DZVP-GTH +Li DZVP-GTH-q3 DZVP-GTH 2 1 0 1 5 3 2 7.2610457926 -0.2798628497 0.0501840556 0.0000000000 0.0000000000 0.0000000000 @@ -257,7 +257,7 @@ Li DZVP-GTH 3 2 2 1 1 0.1239000000 1.0000000000 # -Li TZVP-GTH +Li TZVP-GTH-q3 TZVP-GTH 2 1 0 1 6 4 3 9.0670525492 -0.1411283591 0.0257097367 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 @@ -269,7 +269,7 @@ Li TZVP-GTH 3 2 2 1 1 0.1239000000 1.0000000000 # -Li TZV2P-GTH +Li TZV2P-GTH-q3 TZV2P-GTH 2 1 0 1 6 4 3 9.0670525492 -0.1411283591 0.0257097367 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 @@ -282,7 +282,7 @@ Li TZV2P-GTH 0.1874000000 1.0000000000 0.0000000000 0.0801000000 0.0000000000 1.0000000000 # -Li QZV2P-GTH +Li QZV2P-GTH-q3 QZV2P-GTH 2 1 0 1 7 5 4 11.2399728913 0.0546031957 0.0121121394 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 @@ -296,7 +296,7 @@ Li QZV2P-GTH 0.1874000000 1.0000000000 0.0000000000 0.0801000000 0.0000000000 1.0000000000 # -Li QZV3P-GTH +Li QZV3P-GTH-q3 QZV3P-GTH 2 1 0 1 7 5 4 11.2399728913 0.0546031957 0.0121121394 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 @@ -311,7 +311,7 @@ Li QZV3P-GTH 0.1530000000 0.0000000000 1.0000000000 0.0000000000 0.0680000000 0.0000000000 0.0000000000 1.0000000000 # -Be SZV-GTH +Be SZV-GTH-q4 SZV-GTH 1 1 0 0 5 2 12.0759365620 -0.2957180545 0.0588372089 @@ -320,7 +320,7 @@ Be SZV-GTH 0.1871714430 -0.0264606251 -0.5160084709 0.0612757198 0.0081452640 -0.5935732462 # -Be DZVP-GTH +Be DZVP-GTH-q4 DZVP-GTH 2 1 0 1 5 3 2 12.0759365620 -0.2957180545 0.0588372089 0.0000000000 0.0000000000 0.0000000000 @@ -331,7 +331,7 @@ Be DZVP-GTH 3 2 2 1 1 0.2380000000 1.0000000000 # -Be TZVP-GTH +Be TZVP-GTH-q4 TZVP-GTH 2 1 0 1 6 4 3 16.1633017560 0.1058505482 0.0252110810 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 @@ -343,7 +343,7 @@ Be TZVP-GTH 3 2 2 1 1 0.2380000000 1.0000000000 # -Be TZV2P-GTH +Be TZV2P-GTH-q4 TZV2P-GTH 2 1 0 1 6 4 3 16.1633017560 0.1058505482 0.0252110810 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 @@ -356,7 +356,7 @@ Be TZV2P-GTH 0.3480000000 1.0000000000 0.0000000000 0.1803000000 0.0000000000 1.0000000000 # -Be QZV2P-GTH +Be QZV2P-GTH-q4 QZV2P-GTH 2 1 0 1 7 5 4 16.8878782250 -0.0871781047 -0.0213560020 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 @@ -370,7 +370,7 @@ Be QZV2P-GTH 0.3480000000 1.0000000000 0.0000000000 0.1803000000 0.0000000000 1.0000000000 # -Be QZV3P-GTH +Be QZV3P-GTH-q4 QZV3P-GTH 2 1 0 1 7 5 4 16.8878782250 -0.0871781047 -0.0213560020 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 @@ -385,7 +385,7 @@ Be QZV3P-GTH 0.4410000000 0.0000000000 1.0000000000 0.0000000000 0.1811000000 0.0000000000 0.0000000000 1.0000000000 # -B SZV-GTH +B SZV-GTH-q3 SZV-GTH 1 2 0 1 4 1 1 2.8854084023 0.1420731829 -0.0759815770 @@ -393,7 +393,7 @@ B SZV-GTH 0.2712991753 -0.6707104603 -0.4610296144 0.0826101984 -0.4241277148 -0.4419922734 # -B DZVP-GTH +B DZVP-GTH-q3 DZVP-GTH 2 2 0 1 4 2 2 2.8854084023 0.1420731829 0.0000000000 -0.0759815770 0.0000000000 @@ -403,7 +403,7 @@ B DZVP-GTH 3 2 2 1 1 0.3430000000 1.0000000000 # -B TZVP-GTH +B TZVP-GTH-q3 TZVP-GTH 2 2 0 1 5 3 3 3.5725567849 0.0919963366 0.0000000000 0.0000000000 -0.0431808210 0.0000000000 0.0000000000 @@ -414,7 +414,7 @@ B TZVP-GTH 3 2 2 1 1 0.3430000000 1.0000000000 # -B TZV2P-GTH +B TZV2P-GTH-q3 TZV2P-GTH 2 2 0 1 5 3 3 3.5725567849 0.0919963366 0.0000000000 0.0000000000 -0.0431808210 0.0000000000 0.0000000000 @@ -426,7 +426,7 @@ B TZV2P-GTH 0.6610000000 1.0000000000 0.0000000000 0.1990000000 0.0000000000 1.0000000000 # -B QZV2P-GTH +B QZV2P-GTH-q3 QZV2P-GTH 2 2 0 1 6 4 4 4.1102306804 -0.0620335875 0.0000000000 0.0000000000 0.0000000000 0.0278217612 0.0000000000 0.0000000000 0.0000000000 @@ -439,7 +439,7 @@ B QZV2P-GTH 0.6610000000 1.0000000000 0.0000000000 0.1990000000 0.0000000000 1.0000000000 # -B QZV3P-GTH +B QZV3P-GTH-q3 QZV3P-GTH 2 2 0 1 6 4 4 4.1102306804 -0.0620335875 0.0000000000 0.0000000000 0.0000000000 0.0278217612 0.0000000000 0.0000000000 0.0000000000 @@ -453,7 +453,7 @@ B QZV3P-GTH 0.4020000000 0.0000000000 1.0000000000 0.0000000000 0.1450000000 0.0000000000 0.0000000000 1.0000000000 # -C SZV-GTH +C SZV-GTH-q4 SZV-GTH 1 2 0 1 4 1 1 4.3362376436 0.1490797872 -0.0878123619 @@ -461,7 +461,7 @@ C SZV-GTH 0.4037767149 -0.6882040510 -0.4712295093 0.1187877657 -0.3964426906 -0.4058039291 # -C DZVP-GTH +C DZVP-GTH-q4 DZVP-GTH 2 2 0 1 4 2 2 4.3362376436 0.1490797872 0.0000000000 -0.0878123619 0.0000000000 @@ -471,7 +471,7 @@ C DZVP-GTH 3 2 2 1 1 0.5500000000 1.0000000000 # -C TZVP-GTH +C TZVP-GTH-q4 TZVP-GTH 2 2 0 1 5 3 3 5.3685662937 0.0974901974 0.0000000000 0.0000000000 -0.0510969367 0.0000000000 0.0000000000 @@ -482,7 +482,7 @@ C TZVP-GTH 3 2 2 1 1 0.5500000000 1.0000000000 # -C TZV2P-GTH +C TZV2P-GTH-q4 TZV2P-GTH 2 2 0 1 5 3 3 5.3685662937 0.0974901974 0.0000000000 0.0000000000 -0.0510969367 0.0000000000 0.0000000000 @@ -494,7 +494,7 @@ C TZV2P-GTH 1.0970000000 1.0000000000 0.0000000000 0.3180000000 0.0000000000 1.0000000000 # -C QZV2P-GTH +C QZV2P-GTH-q4 QZV2P-GTH 2 2 0 1 6 4 4 6.2117903778 -0.0646967401 0.0000000000 0.0000000000 0.0000000000 0.0325569458 0.0000000000 0.0000000000 0.0000000000 @@ -507,7 +507,7 @@ C QZV2P-GTH 1.0970000000 1.0000000000 0.0000000000 0.3180000000 0.0000000000 1.0000000000 # -C QZV3P-GTH +C QZV3P-GTH-q4 QZV3P-GTH 2 2 0 1 6 4 4 6.2117903778 -0.0646967401 0.0000000000 0.0000000000 0.0000000000 0.0325569458 0.0000000000 0.0000000000 0.0000000000 @@ -521,7 +521,7 @@ C QZV3P-GTH 0.6490000000 0.0000000000 1.0000000000 0.0000000000 0.2280000000 0.0000000000 0.0000000000 1.0000000000 # -C aug-DZVP-GTH +C aug-DZVP-GTH-q4 aug-DZVP-GTH 4 2 0 1 4 2 2 4.3362376436 0.1490797872 0.0000000000 -0.0878123619 0.0000000000 @@ -535,7 +535,7 @@ C aug-DZVP-GTH 2 1 1 1 1 0.04041000 1.0000000000 # -C aug-TZVP-GTH +C aug-TZVP-GTH-q4 aug-TZVP-GTH 4 2 0 1 5 3 3 5.3685662937 0.0974901974 0.0000000000 0.0000000000 -0.0510969367 0.0000000000 0.0000000000 @@ -550,7 +550,7 @@ C aug-TZVP-GTH 2 1 1 1 1 0.03569000 1.0000000000 # -C aug-TZV2P-GTH +C aug-TZV2P-GTH-q4 aug-TZV2P-GTH 4 2 0 1 5 3 3 5.3685662937 0.0974901974 0.0000000000 0.0000000000 -0.0510969367 0.0000000000 0.0000000000 @@ -566,7 +566,7 @@ C aug-TZV2P-GTH 2 1 1 1 1 0.03569000 1.0000000000 # -C aug-QZV2P-GTH +C aug-QZV2P-GTH-q4 aug-QZV2P-GTH 4 2 0 1 6 4 4 6.2117903778 -0.0646967401 0.0000000000 0.0000000000 0.0000000000 0.0325569458 0.0000000000 0.0000000000 0.0000000000 @@ -583,7 +583,7 @@ C aug-QZV2P-GTH 2 1 1 1 1 0.03218000 1.0000000000 # -C aug-QZV3P-GTH +C aug-QZV3P-GTH-q4 aug-QZV3P-GTH 4 2 0 1 6 4 4 6.2117903778 -0.0646967401 0.0000000000 0.0000000000 0.0000000000 0.0325569458 0.0000000000 0.0000000000 0.0000000000 @@ -601,7 +601,7 @@ C aug-QZV3P-GTH 2 1 1 1 1 0.03218000 1.0000000000 # -N SZV-GTH +N SZV-GTH-q5 SZV-GTH 1 2 0 1 4 1 1 6.1526903413 0.1506300537 -0.0950603476 @@ -609,7 +609,7 @@ N SZV-GTH 0.5676628870 -0.6942023212 -0.4739050050 0.1628222852 -0.3878929987 -0.3893418670 # -N DZVP-GTH +N DZVP-GTH-q5 DZVP-GTH 2 2 0 1 4 2 2 6.1526903413 0.1506300537 0.0000000000 -0.0950603476 0.0000000000 @@ -619,7 +619,7 @@ N DZVP-GTH 3 2 2 1 1 0.8170000000 1.0000000000 # -N TZVP-GTH +N TZVP-GTH-q5 TZVP-GTH 2 2 0 1 5 3 3 7.6227447102 0.0983924689 0.0000000000 0.0000000000 -0.0561654555 0.0000000000 0.0000000000 @@ -630,7 +630,7 @@ N TZVP-GTH 3 2 2 1 1 0.8170000000 1.0000000000 # -N TZV2P-GTH +N TZV2P-GTH-q5 TZV2P-GTH 2 2 0 1 5 3 3 7.6227447102 0.0983924689 0.0000000000 0.0000000000 -0.0561654555 0.0000000000 0.0000000000 @@ -642,7 +642,7 @@ N TZV2P-GTH 1.6540000000 1.0000000000 0.0000000000 0.4690000000 0.0000000000 1.0000000000 # -N QZV2P-GTH +N QZV2P-GTH-q5 QZV2P-GTH 2 2 0 1 6 4 4 8.8030997240 -0.0653598725 0.0000000000 0.0000000000 0.0000000000 0.0363703004 0.0000000000 0.0000000000 0.0000000000 @@ -655,7 +655,7 @@ N QZV2P-GTH 1.6540000000 1.0000000000 0.0000000000 0.4690000000 0.0000000000 1.0000000000 # -N QZV3P-GTH +N QZV3P-GTH-q5 QZV3P-GTH 2 2 0 1 6 4 4 8.8030997240 -0.0653598725 0.0000000000 0.0000000000 0.0000000000 0.0363703004 0.0000000000 0.0000000000 0.0000000000 @@ -669,7 +669,7 @@ N QZV3P-GTH 0.9680000000 0.0000000000 1.0000000000 0.0000000000 0.3350000000 0.0000000000 0.0000000000 1.0000000000 # -N aug-DZVP-GTH +N aug-DZVP-GTH-q5 aug-DZVP-GTH 4 2 0 1 4 2 2 6.1526903413 0.1506300537 0.0000000000 -0.0950603476 0.0000000000 @@ -683,7 +683,7 @@ N aug-DZVP-GTH 2 1 1 1 1 0.05611000 1.0000000000 # -N aug-TZVP-GTH +N aug-TZVP-GTH-q5 aug-TZVP-GTH 4 2 0 1 5 3 3 7.6227447102 0.0983924689 0.0000000000 0.0000000000 -0.0561654555 0.0000000000 0.0000000000 @@ -698,7 +698,7 @@ N aug-TZVP-GTH 2 1 1 1 1 0.04910000 1.0000000000 # -N aug-TZV2P-GTH +N aug-TZV2P-GTH-q5 aug-TZV2P-GTH 4 2 0 1 5 3 3 7.6227447102 0.0983924689 0.0000000000 0.0000000000 -0.0561654555 0.0000000000 0.0000000000 @@ -714,7 +714,7 @@ N aug-TZV2P-GTH 2 1 1 1 1 0.04910000 1.0000000000 # -N aug-QZV2P-GTH +N aug-QZV2P-GTH-q5 aug-QZV2P-GTH 4 2 0 1 6 4 4 8.8030997240 -0.0653598725 0.0000000000 0.0000000000 0.0000000000 0.0363703004 0.0000000000 0.0000000000 0.0000000000 @@ -731,7 +731,7 @@ N aug-QZV2P-GTH 2 1 1 1 1 0.04402000 1.0000000000 # -N aug-QZV3P-GTH +N aug-QZV3P-GTH-q5 aug-QZV3P-GTH 4 2 0 1 6 4 4 8.8030997240 -0.0653598725 0.0000000000 0.0000000000 0.0000000000 0.0363703004 0.0000000000 0.0000000000 0.0000000000 @@ -749,7 +749,7 @@ N aug-QZV3P-GTH 2 1 1 1 1 0.04402000 1.0000000000 # -O SZV-GTH +O SZV-GTH-q6 SZV-GTH 1 2 0 1 4 1 1 8.3043855492 0.1510165999 -0.0995679273 @@ -757,7 +757,7 @@ O SZV-GTH 0.7597373434 -0.6971724029 -0.4750857083 0.2136388632 -0.3841133622 -0.3798777957 # -O DZVP-GTH +O DZVP-GTH-q6 DZVP-GTH 2 2 0 1 4 2 2 8.3043855492 0.1510165999 0.0000000000 -0.0995679273 0.0000000000 @@ -767,7 +767,7 @@ O DZVP-GTH 3 2 2 1 1 1.1850000000 1.0000000000 # -O TZVP-GTH +O TZVP-GTH-q6 TZVP-GTH 2 2 0 1 5 3 3 10.2674419938 0.0989598460 0.0000000000 0.0000000000 -0.0595856940 0.0000000000 0.0000000000 @@ -778,7 +778,7 @@ O TZVP-GTH 3 2 2 1 1 1.1850000000 1.0000000000 # -O TZV2P-GTH +O TZV2P-GTH-q6 TZV2P-GTH 2 2 0 1 5 3 3 10.2674419938 0.0989598460 0.0000000000 0.0000000000 -0.0595856940 0.0000000000 0.0000000000 @@ -790,7 +790,7 @@ O TZV2P-GTH 2.3140000000 1.0000000000 0.0000000000 0.6450000000 0.0000000000 1.0000000000 # -O QZV2P-GTH +O QZV2P-GTH-q6 QZV2P-GTH 2 2 0 1 6 4 4 11.8298677444 -0.0658681959 0.0000000000 0.0000000000 0.0000000000 0.0389990698 0.0000000000 0.0000000000 0.0000000000 @@ -803,7 +803,7 @@ O QZV2P-GTH 2.3140000000 1.0000000000 0.0000000000 0.6450000000 0.0000000000 1.0000000000 # -O QZV3P-GTH +O QZV3P-GTH-q6 QZV3P-GTH 2 2 0 1 6 4 4 11.8298677444 -0.0658681959 0.0000000000 0.0000000000 0.0000000000 0.0389990698 0.0000000000 0.0000000000 0.0000000000 @@ -817,7 +817,7 @@ O QZV3P-GTH 1.3000000000 0.0000000000 1.0000000000 0.0000000000 0.4440000000 0.0000000000 0.0000000000 1.0000000000 # -O aug-DZVP-GTH +O aug-DZVP-GTH-q6 aug-DZVP-GTH 4 2 0 1 4 2 2 8.3043855492 0.1510165999 0.0000000000 -0.0995679273 0.0000000000 @@ -831,7 +831,7 @@ O aug-DZVP-GTH 4 1 1 1 1 0.0685600000 1.0000000000 # -O aug-TZVP-GTH +O aug-TZVP-GTH-q6 aug-TZVP-GTH 4 2 0 1 5 3 3 10.2674419938 0.0989598460 0.0000000000 0.0000000000 -0.0595856940 0.0000000000 0.0000000000 0.0000000000 @@ -846,7 +846,7 @@ O aug-TZVP-GTH 5 1 1 1 1 0.0597400000 1.0000000000 # -O aug-TZV2P-GTH +O aug-TZV2P-GTH-q6 aug-TZV2P-GTH 4 2 0 1 5 3 3 10.2674419938 0.0989598460 0.0000000000 0.0000000000 -0.0595856940 0.0000000000 0.0000000000 0.0000000000 @@ -862,7 +862,7 @@ O aug-TZV2P-GTH 5 1 1 1 1 0.0597400000 1.0000000000 # -O aug-QZV2P-GTH +O aug-QZV2P-GTH-q6 aug-QZV2P-GTH 4 2 0 1 6 4 4 11.8298677444 -0.0658681959 0.0000000000 0.0000000000 0.0000000000 0.0389990698 0.0000000000 0.0000000000 0.0000000000 @@ -879,7 +879,7 @@ O aug-QZV2P-GTH 6 1 1 1 1 0.0534800000 1.0000000000 # -O aug-QZV3P-GTH +O aug-QZV3P-GTH-q6 aug-QZV3P-GTH 4 2 0 1 6 4 4 11.8298677444 -0.0658681959 0.0000000000 0.0000000000 0.0000000000 0.0389990698 0.0000000000 0.0000000000 0.0000000000 @@ -897,7 +897,7 @@ O aug-QZV3P-GTH 6 1 1 1 1 0.0534800000 1.0000000000 # -F SZV-GTH +F SZV-GTH-q7 SZV-GTH 1 2 0 1 4 1 1 10.7079832847 0.1525178777 -0.1028649478 @@ -905,7 +905,7 @@ F SZV-GTH 0.9750975650 -0.6987425604 -0.4757649909 0.2701246771 -0.3801470341 -0.3724954705 # -F DZVP-GTH +F DZVP-GTH-q7 DZVP-GTH 2 2 0 1 4 2 2 10.7079832847 0.1525178777 0.0000000000 -0.1028649478 0.0000000000 @@ -915,7 +915,7 @@ F DZVP-GTH 3 2 2 1 1 1.6400000000 1.0000000000 # -F TZVP-GTH +F TZVP-GTH-q7 TZVP-GTH 2 2 0 1 5 3 3 13.1625129789 0.1014784435 0.0000000000 0.0000000000 -0.0624161251 0.0000000000 0.0000000000 @@ -926,7 +926,7 @@ F TZVP-GTH 3 2 2 1 1 1.6400000000 1.0000000000 # -F TZV2P-GTH +F TZV2P-GTH-q7 TZV2P-GTH 2 2 0 1 5 3 3 13.1625129789 0.1014784435 0.0000000000 0.0000000000 -0.0624161251 0.0000000000 0.0000000000 @@ -938,7 +938,7 @@ F TZV2P-GTH 3.1070000000 1.0000000000 0.0000000000 0.8550000000 0.0000000000 1.0000000000 # -F QZV2P-GTH +F QZV2P-GTH-q7 QZV2P-GTH 2 2 0 1 6 4 4 15.1623003547 -0.0676084899 0.0000000000 0.0000000000 0.0000000000 0.0407647530 0.0000000000 0.0000000000 0.0000000000 @@ -951,7 +951,7 @@ F QZV2P-GTH 3.1070000000 1.0000000000 0.0000000000 0.8550000000 0.0000000000 1.0000000000 # -F QZV3P-GTH +F QZV3P-GTH-q7 QZV3P-GTH 2 2 0 1 6 4 4 15.1623003547 -0.0676084899 0.0000000000 0.0000000000 0.0000000000 0.0407647530 0.0000000000 0.0000000000 0.0000000000 @@ -965,7 +965,7 @@ F QZV3P-GTH 1.7250000000 0.0000000000 1.0000000000 0.0000000000 0.5860000000 0.0000000000 0.0000000000 1.0000000000 # -F aug-DZVP-GTH +F aug-DZVP-GTH-q7 aug-DZVP-GTH 4 2 0 1 4 2 2 10.7079832847 0.1525178777 0.0000000000 -0.1028649478 0.0000000000 @@ -979,7 +979,7 @@ F aug-DZVP-GTH 2 1 1 1 1 0.08502000 1.0000000000 # -F aug-TZVP-GTH +F aug-TZVP-GTH-q7 aug-TZVP-GTH 4 2 0 1 5 3 3 13.1625129789 0.1014784435 0.0000000000 0.0000000000 -0.0624161251 0.0000000000 0.0000000000 @@ -994,7 +994,7 @@ F aug-TZVP-GTH 2 1 1 1 1 0.07361000 1.0000000000 # -F aug-TZV2P-GTH +F aug-TZV2P-GTH-q7 aug-TZV2P-GTH 4 2 0 1 5 3 3 13.1625129789 0.1014784435 0.0000000000 0.0000000000 -0.0624161251 0.0000000000 0.0000000000 @@ -1010,7 +1010,7 @@ F aug-TZV2P-GTH 2 1 1 1 1 0.07361000 1.0000000000 # -F aug-QZV2P-GTH +F aug-QZV2P-GTH-q7 aug-QZV2P-GTH 4 2 0 1 6 4 4 15.1623003547 -0.0676084899 0.0000000000 0.0000000000 0.0000000000 0.0407647530 0.0000000000 0.0000000000 0.0000000000 @@ -1027,7 +1027,7 @@ F aug-QZV2P-GTH 2 1 1 1 1 0.06568000 1.0000000000 # -F aug-QZV3P-GTH +F aug-QZV3P-GTH-q7 aug-QZV3P-GTH 4 2 0 1 6 4 4 15.1623003547 -0.0676084899 0.0000000000 0.0000000000 0.0000000000 0.0407647530 0.0000000000 0.0000000000 0.0000000000 @@ -1045,7 +1045,7 @@ F aug-QZV3P-GTH 2 1 1 1 1 0.06568000 1.0000000000 # -Ne SZV-GTH +Ne SZV-GTH-q8 SZV-GTH 1 2 0 1 4 1 1 13.7594449156 0.1483426747 -0.1044041225 @@ -1053,7 +1053,7 @@ Ne SZV-GTH 1.2355181615 -0.7010729520 -0.4760216511 0.3367029925 -0.3841118307 -0.3721570391 # -Ne DZVP-GTH +Ne DZVP-GTH-q8 DZVP-GTH 2 2 0 1 4 2 2 13.7594449156 0.1483426747 0.0000000000 -0.1044041225 0.0000000000 @@ -1063,7 +1063,7 @@ Ne DZVP-GTH 3 2 2 1 1 2.2020000000 1.0000000000 # -Ne TZVP-GTH +Ne TZVP-GTH-q8 TZVP-GTH 2 2 0 1 5 3 3 17.0406976441 0.0956582854 0.0000000000 0.0000000000 -0.0631287607 0.0000000000 0.0000000000 @@ -1074,7 +1074,7 @@ Ne TZVP-GTH 3 2 2 1 1 2.2020000000 1.0000000000 # -Ne TZV2P-GTH +Ne TZV2P-GTH-q8 TZV2P-GTH 2 2 0 1 5 3 3 17.0406976441 0.0956582854 0.0000000000 0.0000000000 -0.0631287607 0.0000000000 0.0000000000 @@ -1086,7 +1086,7 @@ Ne TZV2P-GTH 4.0140000000 1.0000000000 0.0000000000 1.0960000000 0.0000000000 1.0000000000 # -Ne QZV2P-GTH +Ne QZV2P-GTH-q8 QZV2P-GTH 2 2 0 1 6 4 4 19.5499411153 -0.0632766758 0.0000000000 0.0000000000 0.0000000000 0.0422167837 0.0000000000 0.0000000000 0.0000000000 @@ -1099,7 +1099,7 @@ Ne QZV2P-GTH 4.0140000000 1.0000000000 0.0000000000 1.0960000000 0.0000000000 1.0000000000 # -Ne QZV3P-GTH +Ne QZV3P-GTH-q8 QZV3P-GTH 2 2 0 1 6 4 4 19.5499411153 -0.0632766758 0.0000000000 0.0000000000 0.0000000000 0.0422167837 0.0000000000 0.0000000000 0.0000000000 @@ -1113,7 +1113,7 @@ Ne QZV3P-GTH 2.2130000000 0.0000000000 1.0000000000 0.0000000000 0.7470000000 0.0000000000 0.0000000000 1.0000000000 # -Na SZV-GTH +Na SZV-GTH-q9 SZV-GTH 1 2 0 1 6 2 1 17.6698382207 -0.1362364777 0.0270957219 0.0791980974 @@ -1123,7 +1123,7 @@ Na SZV-GTH 0.3400348369 0.1756697026 -0.0301066303 0.1808407220 0.0432486046 -0.0017104621 1.0388865857 0.0057696324 # -Na DZVP-GTH +Na DZVP-GTH-q9 DZVP-GTH 2 2 0 1 6 3 2 17.6698382207 -0.1362364777 0.0270957219 0.0000000000 0.0791980974 0.0000000000 @@ -1135,7 +1135,7 @@ Na DZVP-GTH 3 2 2 1 1 0.0973000000 1.0000000000 # -Na TZVP-GTH +Na TZVP-GTH-q9 TZVP-GTH 2 2 0 1 7 4 3 18.1210741090 -0.1275232222 -0.0248047945 0.0000000000 0.0000000000 0.0729874345 0.0000000000 0.0000000000 @@ -1148,7 +1148,7 @@ Na TZVP-GTH 3 2 2 1 1 0.0973000000 1.0000000000 # -Na TZV2P-GTH +Na TZV2P-GTH-q9 TZV2P-GTH 2 2 0 1 7 4 3 18.1210741090 -0.1275232222 -0.0248047945 0.0000000000 0.0000000000 0.0729874345 0.0000000000 0.0000000000 @@ -1162,7 +1162,7 @@ Na TZV2P-GTH 0.1367000000 1.0000000000 0.0000000000 0.0636000000 0.0000000000 1.0000000000 # -Na QZV2P-GTH +Na QZV2P-GTH-q9 QZV2P-GTH 2 2 0 1 8 5 4 19.7241294087 0.0964646065 0.0186968769 0.0000000000 0.0000000000 0.0000000000 -0.0533754431 0.0000000000 0.0000000000 0.0000000000 @@ -1177,7 +1177,7 @@ Na QZV2P-GTH 0.1367000000 1.0000000000 0.0000000000 0.0636000000 0.0000000000 1.0000000000 # -Na QZV3P-GTH +Na QZV3P-GTH-q9 QZV3P-GTH 2 2 0 1 8 5 4 19.7241294087 0.0964646065 0.0186968769 0.0000000000 0.0000000000 0.0000000000 -0.0533754431 0.0000000000 0.0000000000 0.0000000000 @@ -1193,7 +1193,7 @@ Na QZV3P-GTH 0.0865000000 0.0000000000 1.0000000000 0.0000000000 0.0487000000 0.0000000000 0.0000000000 1.0000000000 # -Mg SZV-GTH +Mg SZV-GTH-q10 SZV-GTH 1 2 0 1 6 2 1 28.4894000448 -0.0662729183 0.0165018731 0.0464558886 @@ -1203,7 +1203,7 @@ Mg SZV-GTH 0.5690630460 0.2933234669 -0.0948461091 0.2229558550 0.0763496459 -0.0002717019 1.0630071183 0.0085986529 # -Mg DZVP-GTH +Mg DZVP-GTH-q10 DZVP-GTH 2 2 0 1 6 3 2 28.4894000448 -0.0662729183 0.0165018731 0.0000000000 0.0464558886 0.0000000000 @@ -1215,7 +1215,7 @@ Mg DZVP-GTH 3 2 2 1 1 0.1870000000 1.0000000000 # -Mg TZVP-GTH +Mg TZVP-GTH-q10 TZVP-GTH 2 2 0 1 7 4 3 32.6102127160 -0.0379330911 -0.0088936017 0.0000000000 0.0000000000 0.0307150457 0.0000000000 0.0000000000 @@ -1228,7 +1228,7 @@ Mg TZVP-GTH 3 2 2 1 1 0.1870000000 1.0000000000 # -Mg TZV2P-GTH +Mg TZV2P-GTH-q10 TZV2P-GTH 2 2 0 1 7 4 3 32.6102127160 -0.0379330911 -0.0088936017 0.0000000000 0.0000000000 0.0307150457 0.0000000000 0.0000000000 @@ -1242,7 +1242,7 @@ Mg TZV2P-GTH 0.2940000000 1.0000000000 0.0000000000 0.1260000000 0.0000000000 1.0000000000 # -Mg QZV2P-GTH +Mg QZV2P-GTH-q10 QZV2P-GTH 2 2 0 1 8 5 4 38.2989934401 0.0104376055 0.0024542703 0.0000000000 0.0000000000 0.0000000000 -0.0169307005 0.0000000000 0.0000000000 0.0000000000 @@ -1257,7 +1257,7 @@ Mg QZV2P-GTH 0.2940000000 1.0000000000 0.0000000000 0.1260000000 0.0000000000 1.0000000000 # -Mg QZV3P-GTH +Mg QZV3P-GTH-q10 QZV3P-GTH 2 2 0 1 8 5 4 38.2989934401 0.0104376055 0.0024542703 0.0000000000 0.0000000000 0.0000000000 -0.0169307005 0.0000000000 0.0000000000 0.0000000000 @@ -1273,7 +1273,7 @@ Mg QZV3P-GTH 0.1944000000 0.0000000000 1.0000000000 0.0000000000 0.1060000000 0.0000000000 0.0000000000 1.0000000000 # -Al SZV-GTH +Al SZV-GTH-q3 SZV-GTH 1 3 0 1 4 1 1 0.9504275958 0.2820078575 0.0257257859 @@ -1281,7 +1281,7 @@ Al SZV-GTH 0.1124426785 -0.7494973519 -0.5124696636 0.0396003631 -0.1645895071 -0.3831165034 # -Al DZVP-GTH +Al DZVP-GTH-q3 DZVP-GTH 2 3 0 1 4 2 2 0.9504275958 0.2820078575 0.0000000000 0.0257257859 0.0000000000 @@ -1291,7 +1291,7 @@ Al DZVP-GTH 3 2 2 1 1 0.1890000000 1.0000000000 # -Al TZVP-GTH +Al TZVP-GTH-q3 TZVP-GTH 2 3 0 1 5 3 3 0.9710403542 0.2731273083 0.0000000000 0.0000000000 0.0318495312 0.0000000000 0.0000000000 @@ -1302,7 +1302,7 @@ Al TZVP-GTH 3 2 2 1 1 0.1890000000 1.0000000000 # -Al TZV2P-GTH +Al TZV2P-GTH-q3 TZV2P-GTH 2 3 0 1 5 3 3 0.9710403542 0.2731273083 0.0000000000 0.0000000000 0.0318495312 0.0000000000 0.0000000000 @@ -1314,7 +1314,7 @@ Al TZV2P-GTH 0.3330000000 1.0000000000 0.0000000000 0.1090000000 0.0000000000 1.0000000000 # -Al QZV2P-GTH +Al QZV2P-GTH-q3 QZV2P-GTH 2 3 0 1 6 4 4 3.0705249839 0.0027352701 0.0000000000 0.0000000000 0.0000000000 0.0044124453 0.0000000000 0.0000000000 0.0000000000 @@ -1327,7 +1327,7 @@ Al QZV2P-GTH 0.3330000000 1.0000000000 0.0000000000 0.1090000000 0.0000000000 1.0000000000 # -Al QZV3P-GTH +Al QZV3P-GTH-q3 QZV3P-GTH 2 3 0 1 6 4 4 3.0705249839 0.0027352701 0.0000000000 0.0000000000 0.0000000000 0.0044124453 0.0000000000 0.0000000000 0.0000000000 @@ -1341,7 +1341,7 @@ Al QZV3P-GTH 0.1990000000 0.0000000000 1.0000000000 0.0000000000 0.0804000000 0.0000000000 0.0000000000 1.0000000000 # -Si SZV-GTH +Si SZV-GTH-q4 SZV-GTH 1 3 0 1 4 1 1 1.2032403600 0.3290356759 0.0474536439 @@ -1349,7 +1349,7 @@ Si SZV-GTH 0.1679853910 -0.7870936517 -0.5440932235 0.0575616890 -0.1909870193 -0.3623984652 # -Si DZVP-GTH +Si DZVP-GTH-q4 DZVP-GTH 2 3 0 1 4 2 2 1.2032403600 0.3290356759 0.0000000000 0.0474536439 0.0000000000 @@ -1359,7 +1359,7 @@ Si DZVP-GTH 3 2 2 1 1 0.2750000000 1.0000000000 # -Si TZVP-GTH +Si TZVP-GTH-q4 TZVP-GTH 2 3 0 1 5 3 3 1.2331731434 0.3150424674 0.0000000000 0.0000000000 0.0667574395 0.0000000000 0.0000000000 @@ -1370,7 +1370,7 @@ Si TZVP-GTH 3 2 2 1 1 0.2750000000 1.0000000000 # -Si TZV2P-GTH +Si TZV2P-GTH-q4 TZV2P-GTH 2 3 0 1 5 3 3 1.2331731434 0.3150424674 0.0000000000 0.0000000000 0.0667574395 0.0000000000 0.0000000000 @@ -1382,7 +1382,7 @@ Si TZV2P-GTH 0.4810000000 1.0000000000 0.0000000000 0.1590000000 0.0000000000 1.0000000000 # -Si QZV2P-GTH +Si QZV2P-GTH-q4 QZV2P-GTH 2 3 0 1 6 4 4 3.0914606934 0.0124908161 0.0000000000 0.0000000000 0.0000000000 -0.0027532026 0.0000000000 0.0000000000 0.0000000000 @@ -1395,7 +1395,7 @@ Si QZV2P-GTH 0.4810000000 1.0000000000 0.0000000000 0.1590000000 0.0000000000 1.0000000000 # -Si QZV3P-GTH +Si QZV3P-GTH-q4 QZV3P-GTH 2 3 0 1 6 4 4 3.0914606934 0.0124908161 0.0000000000 0.0000000000 0.0000000000 -0.0027532026 0.0000000000 0.0000000000 0.0000000000 @@ -1409,7 +1409,7 @@ Si QZV3P-GTH 0.3020000000 0.0000000000 1.0000000000 0.0000000000 0.1200000000 0.0000000000 0.0000000000 1.0000000000 # -Si aug-DZVP-GTH +Si aug-DZVP-GTH-q4 aug-DZVP-GTH 4 3 0 1 4 2 2 1.2032403600 0.3290356759 0.0000000000 0.0474536439 0.0000000000 @@ -1423,7 +1423,7 @@ Si aug-DZVP-GTH 3 1 1 1 1 0.02500000 1.0000000000 # -Si aug-TZVP-GTH +Si aug-TZVP-GTH-q4 aug-TZVP-GTH 4 3 0 1 5 3 3 1.2331731434 0.3150424674 0.0000000000 0.0000000000 0.0667574395 0.0000000000 0.0000000000 @@ -1438,7 +1438,7 @@ Si aug-TZVP-GTH 3 1 1 1 1 0.02370000 1.0000000000 # -Si aug-TZV2P-GTH +Si aug-TZV2P-GTH-q4 aug-TZV2P-GTH 4 3 0 1 5 3 3 1.2331731434 0.3150424674 0.0000000000 0.0000000000 0.0667574395 0.0000000000 0.0000000000 @@ -1454,7 +1454,7 @@ Si aug-TZV2P-GTH 3 1 1 1 1 0.02370000 1.0000000000 # -Si aug-QZV2P-GTH +Si aug-QZV2P-GTH-q4 aug-QZV2P-GTH 4 3 0 1 6 4 4 3.0914606934 0.0124908161 0.0000000000 0.0000000000 0.0000000000 -0.0027532026 0.0000000000 0.0000000000 0.0000000000 @@ -1471,7 +1471,7 @@ Si aug-QZV2P-GTH 3 1 1 1 1 0.02000000 1.0000000000 # -Si aug-QZV3P-GTH +Si aug-QZV3P-GTH-q4 aug-QZV3P-GTH 4 3 0 1 6 4 4 3.0914606934 0.0124908161 0.0000000000 0.0000000000 0.0000000000 -0.0027532026 0.0000000000 0.0000000000 0.0000000000 @@ -1489,7 +1489,7 @@ Si aug-QZV3P-GTH 3 1 1 1 1 0.02000000 1.0000000000 # -P SZV-GTH +P SZV-GTH-q5 SZV-GTH 1 3 0 1 4 1 1 1.4960907993 0.3653124842 0.0816205767 @@ -1497,7 +1497,7 @@ P SZV-GTH 0.2411464781 -0.8136091436 -0.5627246555 0.0803414677 -0.2362413556 -0.3691448735 # -P DZVP-GTH +P DZVP-GTH-q5 DZVP-GTH 2 3 0 1 4 2 2 1.4960907993 0.3653124842 0.0000000000 0.0816205767 0.0000000000 @@ -1507,7 +1507,7 @@ P DZVP-GTH 3 2 2 1 1 0.3730000000 1.0000000000 # -P TZVP-GTH +P TZVP-GTH-q5 TZVP-GTH 2 3 0 1 5 3 3 2.1996341190 -0.0704921557 0.0000000000 0.0000000000 0.0621639873 0.0000000000 0.0000000000 @@ -1518,7 +1518,7 @@ P TZVP-GTH 3 2 2 1 1 0.3730000000 1.0000000000 # -P TZV2P-GTH +P TZV2P-GTH-q5 TZV2P-GTH 2 3 0 1 5 3 3 2.1996341190 -0.0704921557 0.0000000000 0.0000000000 0.0621639873 0.0000000000 0.0000000000 @@ -1530,7 +1530,7 @@ P TZV2P-GTH 0.6520000000 1.0000000000 0.0000000000 0.2160000000 0.0000000000 1.0000000000 # -P QZV2P-GTH +P QZV2P-GTH-q5 QZV2P-GTH 2 3 0 1 6 4 4 3.7552135262 0.0219221916 0.0000000000 0.0000000000 0.0000000000 -0.0089770006 0.0000000000 0.0000000000 0.0000000000 @@ -1543,7 +1543,7 @@ P QZV2P-GTH 0.6520000000 1.0000000000 0.0000000000 0.2160000000 0.0000000000 1.0000000000 # -P QZV3P-GTH +P QZV3P-GTH-q5 QZV3P-GTH 2 3 0 1 6 4 4 3.7552135262 0.0219221916 0.0000000000 0.0000000000 0.0000000000 -0.0089770006 0.0000000000 0.0000000000 0.0000000000 @@ -1557,7 +1557,7 @@ P QZV3P-GTH 0.4130000000 0.0000000000 1.0000000000 0.0000000000 0.1650000000 0.0000000000 0.0000000000 1.0000000000 # -P aug-DZVP-GTH +P aug-DZVP-GTH-q5 aug-DZVP-GTH 4 3 0 1 4 2 2 1.4960907993 0.3653124842 0.0000000000 0.0816205767 0.0000000000 @@ -1571,7 +1571,7 @@ P aug-DZVP-GTH 3 1 1 1 1 0.03430000 1.0000000000 # -P aug-TZVP-GTH +P aug-TZVP-GTH-q5 aug-TZVP-GTH 4 3 0 1 5 3 3 2.1996341190 -0.0704921557 0.0000000000 0.0000000000 0.0621639873 0.0000000000 0.0000000000 @@ -1586,7 +1586,7 @@ P aug-TZVP-GTH 3 1 1 1 1 0.03070000 1.0000000000 # -P aug-TZV2P-GTH +P aug-TZV2P-GTH-q5 aug-TZV2P-GTH 4 3 0 1 5 3 3 2.1996341190 -0.0704921557 0.0000000000 0.0000000000 0.0621639873 0.0000000000 0.0000000000 @@ -1602,7 +1602,7 @@ P aug-TZV2P-GTH 3 1 1 1 1 0.03070000 1.0000000000 # -P aug-QZV2P-GTH +P aug-QZV2P-GTH-q5 aug-QZV2P-GTH 4 3 0 1 6 4 4 3.7552135262 0.0219221916 0.0000000000 0.0000000000 0.0000000000 -0.0089770006 0.0000000000 0.0000000000 0.0000000000 @@ -1619,7 +1619,7 @@ P aug-QZV2P-GTH 3 1 1 1 1 0.02720000 1.0000000000 # -P aug-QZV3P-GTH +P aug-QZV3P-GTH-q5 aug-QZV3P-GTH 4 3 0 1 6 4 4 3.7552135262 0.0219221916 0.0000000000 0.0000000000 0.0000000000 -0.0089770006 0.0000000000 0.0000000000 0.0000000000 @@ -1637,7 +1637,7 @@ P aug-QZV3P-GTH 3 1 1 1 1 0.02720000 1.0000000000 # -S SZV-GTH +S SZV-GTH-q6 SZV-GTH 1 3 0 1 4 1 1 1.8379629578 0.3832142891 0.1221358296 @@ -1645,7 +1645,7 @@ S SZV-GTH 0.3297969875 -0.8258488166 -0.5729054592 0.1073535471 -0.2832758052 -0.3825468137 # -S DZVP-GTH +S DZVP-GTH-q6 DZVP-GTH 2 3 0 1 4 2 2 1.8379629578 0.3832142891 0.0000000000 0.1221358296 0.0000000000 @@ -1655,7 +1655,7 @@ S DZVP-GTH 3 2 2 1 1 0.4790000000 1.0000000000 # -S TZVP-GTH +S TZVP-GTH-q6 TZVP-GTH 2 3 0 1 5 3 3 2.9775941238 -0.0684133054 0.0000000000 0.0000000000 0.0522484808 0.0000000000 0.0000000000 @@ -1666,7 +1666,7 @@ S TZVP-GTH 3 2 2 1 1 0.4790000000 1.0000000000 # -S TZV2P-GTH +S TZV2P-GTH-q6 TZV2P-GTH 2 3 0 1 5 3 3 2.9775941238 -0.0684133054 0.0000000000 0.0000000000 0.0522484808 0.0000000000 0.0000000000 @@ -1678,7 +1678,7 @@ S TZV2P-GTH 0.8190000000 1.0000000000 0.0000000000 0.2690000000 0.0000000000 1.0000000000 # -S QZV2P-GTH +S QZV2P-GTH-q6 QZV2P-GTH 2 3 0 1 6 4 4 4.2573596528 0.0340198790 0.0000000000 0.0000000000 0.0000000000 -0.0139384068 0.0000000000 0.0000000000 0.0000000000 @@ -1691,7 +1691,7 @@ S QZV2P-GTH 0.8190000000 1.0000000000 0.0000000000 0.2690000000 0.0000000000 1.0000000000 # -S QZV3P-GTH +S QZV3P-GTH-q6 QZV3P-GTH 2 3 0 1 6 4 4 4.2573596528 0.0340198790 0.0000000000 0.0000000000 0.0000000000 -0.0139384068 0.0000000000 0.0000000000 0.0000000000 @@ -1705,7 +1705,7 @@ S QZV3P-GTH 0.5040000000 0.0000000000 1.0000000000 0.0000000000 0.2030000000 0.0000000000 0.0000000000 1.0000000000 # -S aug-DZVP-GTH +S aug-DZVP-GTH-q6 aug-DZVP-GTH 4 3 0 1 4 2 2 1.8379629578 0.3832142891 0.0000000000 0.1221358296 0.0000000000 @@ -1719,7 +1719,7 @@ S aug-DZVP-GTH 3 1 1 1 1 0.03990000 1.0000000000 # -S aug-TZVP-GTH +S aug-TZVP-GTH-q6 aug-TZVP-GTH 4 3 0 1 5 3 3 2.9775941238 -0.0684133054 0.0000000000 0.0000000000 0.0522484808 0.0000000000 0.0000000000 @@ -1734,7 +1734,7 @@ S aug-TZVP-GTH 3 1 1 1 1 0.03510000 1.0000000000 # -S aug-TZV2P-GTH +S aug-TZV2P-GTH-q6 aug-TZV2P-GTH 4 3 0 1 5 3 3 2.9775941238 -0.0684133054 0.0000000000 0.0000000000 0.0522484808 0.0000000000 0.0000000000 @@ -1750,7 +1750,7 @@ S aug-TZV2P-GTH 3 1 1 1 1 0.03510000 1.0000000000 # -S aug-QZV2P-GTH +S aug-QZV2P-GTH-q6 aug-QZV2P-GTH 4 3 0 1 6 4 4 4.2573596528 0.0340198790 0.0000000000 0.0000000000 0.0000000000 -0.0139384068 0.0000000000 0.0000000000 0.0000000000 @@ -1767,7 +1767,7 @@ S aug-QZV2P-GTH 3 1 1 1 1 0.03170000 1.0000000000 # -S aug-QZV3P-GTH +S aug-QZV3P-GTH-q6 aug-QZV3P-GTH 4 3 0 1 6 4 4 4.2573596528 0.0340198790 0.0000000000 0.0000000000 0.0000000000 -0.0139384068 0.0000000000 0.0000000000 0.0000000000 @@ -1785,7 +1785,7 @@ S aug-QZV3P-GTH 3 1 1 1 1 0.03170000 1.0000000000 # -Cl SZV-GTH +Cl SZV-GTH-q7 SZV-GTH 1 3 0 1 4 1 1 2.2321759828 0.3787844947 0.1555385229 @@ -1793,7 +1793,7 @@ Cl SZV-GTH 0.4264904045 -0.8298226129 -0.5781097351 0.1366670312 -0.3175023225 -0.3901110870 # -Cl DZVP-GTH +Cl DZVP-GTH-q7 DZVP-GTH 2 3 0 1 4 2 2 2.2321759828 0.3787844947 0.0000000000 0.1555385229 0.0000000000 @@ -1803,7 +1803,7 @@ Cl DZVP-GTH 3 2 2 1 1 0.6000000000 1.0000000000 # -Cl TZVP-GTH +Cl TZVP-GTH-q7 TZVP-GTH 2 3 0 1 5 3 3 3.4404677360 -0.0962885076 0.0000000000 0.0000000000 0.0674841325 0.0000000000 0.0000000000 @@ -1814,7 +1814,7 @@ Cl TZVP-GTH 3 2 2 1 1 0.6000000000 1.0000000000 # -Cl TZV2P-GTH +Cl TZV2P-GTH-q7 TZV2P-GTH 2 3 0 1 5 3 3 3.4404677360 -0.0962885076 0.0000000000 0.0000000000 0.0674841325 0.0000000000 0.0000000000 @@ -1826,7 +1826,7 @@ Cl TZV2P-GTH 1.0460000000 1.0000000000 0.0000000000 0.3440000000 0.0000000000 1.0000000000 # -Cl QZV2P-GTH +Cl QZV2P-GTH-q7 QZV2P-GTH 2 3 0 1 6 4 4 4.7390692540 0.0460145547 0.0000000000 0.0000000000 0.0000000000 -0.0184287984 0.0000000000 0.0000000000 0.0000000000 @@ -1839,7 +1839,7 @@ Cl QZV2P-GTH 1.0460000000 1.0000000000 0.0000000000 0.3440000000 0.0000000000 1.0000000000 # -Cl QZV3P-GTH +Cl QZV3P-GTH-q7 QZV3P-GTH 2 3 0 1 6 4 4 4.7390692540 0.0460145547 0.0000000000 0.0000000000 0.0000000000 -0.0184287984 0.0000000000 0.0000000000 0.0000000000 @@ -1853,7 +1853,7 @@ Cl QZV3P-GTH 0.6280000000 0.0000000000 1.0000000000 0.0000000000 0.2540000000 0.0000000000 0.0000000000 1.0000000000 # -Cl aug-DZVP-GTH +Cl aug-DZVP-GTH-q7 aug-DZVP-GTH 4 3 0 1 4 2 2 2.2321759828 0.3787844947 0.0000000000 0.1555385229 0.0000000000 @@ -1867,7 +1867,7 @@ Cl aug-DZVP-GTH 3 1 1 1 1 0.04660000 1.0000000000 # -Cl aug-TZVP-GTH +Cl aug-TZVP-GTH-q7 aug-TZVP-GTH 4 3 0 1 5 3 3 3.4404677360 -0.0962885076 0.0000000000 0.0000000000 0.0674841325 0.0000000000 0.0000000000 @@ -1882,7 +1882,7 @@ Cl aug-TZVP-GTH 3 1 1 1 1 0.04190000 1.0000000000 # -Cl aug-TZV2P-GTH +Cl aug-TZV2P-GTH-q7 aug-TZV2P-GTH 4 3 0 1 5 3 3 3.4404677360 -0.0962885076 0.0000000000 0.0000000000 0.0674841325 0.0000000000 0.0000000000 @@ -1898,7 +1898,7 @@ Cl aug-TZV2P-GTH 3 1 1 1 1 0.04190000 1.0000000000 # -Cl aug-QZV2P-GTH +Cl aug-QZV2P-GTH-q7 aug-QZV2P-GTH 4 3 0 1 6 4 4 4.7390692540 0.0460145547 0.0000000000 0.0000000000 0.0000000000 -0.0184287984 0.0000000000 0.0000000000 0.0000000000 @@ -1915,7 +1915,7 @@ Cl aug-QZV2P-GTH 3 1 1 1 1 0.03760000 1.0000000000 # -Cl aug-QZV3P-GTH +Cl aug-QZV3P-GTH-q7 aug-QZV3P-GTH 4 3 0 1 6 4 4 4.7390692540 0.0460145547 0.0000000000 0.0000000000 0.0000000000 -0.0184287984 0.0000000000 0.0000000000 0.0000000000 @@ -1933,7 +1933,7 @@ Cl aug-QZV3P-GTH 3 1 1 1 1 0.03760000 1.0000000000 # -Ar SZV-GTH +Ar SZV-GTH-q8 SZV-GTH 1 3 0 1 4 1 1 2.6436341408 0.3737594656 0.1735190188 @@ -1941,7 +1941,7 @@ Ar SZV-GTH 0.5231109619 -0.8315200024 -0.5807564917 0.1663306660 -0.3339930084 -0.3879330451 # -Ar DZVP-GTH +Ar DZVP-GTH-q8 DZVP-GTH 2 3 0 1 4 2 2 2.6436341408 0.3737594656 0.0000000000 0.1735190188 0.0000000000 @@ -1951,7 +1951,7 @@ Ar DZVP-GTH 3 2 2 1 1 0.7380000000 1.0000000000 # -Ar TZVP-GTH +Ar TZVP-GTH-q8 TZVP-GTH 2 3 0 1 5 3 3 3.7933849461 -0.1618280953 0.0000000000 0.0000000000 0.0960404756 0.0000000000 0.0000000000 @@ -1962,7 +1962,7 @@ Ar TZVP-GTH 3 2 2 1 1 0.7380000000 1.0000000000 # -Ar TZV2P-GTH +Ar TZV2P-GTH-q8 TZV2P-GTH 2 3 0 1 5 3 3 3.7933849461 -0.1618280953 0.0000000000 0.0000000000 0.0960404756 0.0000000000 0.0000000000 @@ -1974,7 +1974,7 @@ Ar TZV2P-GTH 1.2540000000 1.0000000000 0.0000000000 0.4100000000 0.0000000000 1.0000000000 # -Ar QZV2P-GTH +Ar QZV2P-GTH-q8 QZV2P-GTH 2 3 0 1 6 4 4 5.2342384840 0.0594091942 0.0000000000 0.0000000000 0.0000000000 -0.0218235164 0.0000000000 0.0000000000 0.0000000000 @@ -1987,7 +1987,7 @@ Ar QZV2P-GTH 1.2540000000 1.0000000000 0.0000000000 0.4100000000 0.0000000000 1.0000000000 # -Ar QZV3P-GTH +Ar QZV3P-GTH-q8 QZV3P-GTH 2 3 0 1 6 4 4 5.2342384840 0.0594091942 0.0000000000 0.0000000000 0.0000000000 -0.0218235164 0.0000000000 0.0000000000 0.0000000000 @@ -2001,7 +2001,7 @@ Ar QZV3P-GTH 0.7630000000 0.0000000000 1.0000000000 0.0000000000 0.3110000000 0.0000000000 0.0000000000 1.0000000000 # -W DZVP-GTH +W DZVP-GTH-q14 DZVP-GTH 3 5 0 0 4 3 3.17833961 -0.59405642 0.16293727 0.00000000