From 408660dc74fc50ff2c0a728ba4abb38d81073759 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Thu, 22 Aug 2019 14:39:15 +0200 Subject: [PATCH] initial commit + data --- Data/MCP_13_AVDZ.dat | 42 + Data/MCP_13_PopleDZ.dat | 42 + Data/MCP_1_AVDZ.dat | 46 + Data/MCP_1_PopleDZ.dat | 46 + Data/MCP_1_PopleDZ_2.dat | 54 + Data/MCP_3_AVDZ.dat | 38 + Data/MCP_3_PopleDZ.dat | 42 + Data/MCP_AVDZ_ST.dat | 79 + Data/MCP_AVDZ_Si.dat | 112 + Data/MCP_AVDZ_Tr.dat | 56 + Data/MCP_PopleDZ_ST.dat | 65 + Data/MCP_PopleDZ_Si.dat | 112 + Data/MCP_PopleDZ_Tr.dat | 149 + Data/acetone_13_AVDZ.dat | 38 + Data/acetone_13_PopleDZ.dat | 32 + Data/acetone_13_PopleDZ_2.dat | 50 + Data/acetone_1_AVDZ.dat | 42 + Data/acetone_1_PopleDZ.dat | 32 + Data/acetone_1_PopleDZ_2.dat | 50 + Data/acetone_AVDZ_ST.dat | 56 + Data/acetone_AVDZ_Si.dat | 119 + Data/acetone_AVDZ_Tr.dat | 56 + Data/acetone_PopleDZ_ST.dat | 37 + Data/acetone_PopleDZ_Si.dat | 132 + Data/acetone_PopleDZ_Tr.dat | 65 + Data/acrolein_13_AVDZ.dat | 29 + Data/acrolein_13_PopleDZ.dat | 32 + Data/acrolein_13_PopleDZ_2.dat | 54 + Data/acrolein_13_PopleDZ_LS.dat | 50 + Data/acrolein_1_AVDZ.dat | 32 + Data/acrolein_1_AVDZ_2.dat | 38 + Data/acrolein_1_PopleDZ.dat | 38 + Data/acrolein_1_PopleDZ_2.dat | 38 + Data/acrolein_1_PopleDZ_8.dat | 29 + Data/acrolein_3_AVDZ.dat | 29 + Data/acrolein_3_PopleDZ.dat | 32 + Data/acrolein_AVDZ_ST.dat | 65 + Data/acrolein_AVDZ_Si.dat | 172 + Data/acrolein_AVDZ_Tr.dat | 138 + Data/acrolein_PopleDZ_ST.dat | 65 + Data/acrolein_PopleDZ_Si.dat | 172 + Data/acrolein_PopleDZ_Tr.dat | 138 + Data/benzene_13_PopleDZ.dat | 50 + Data/benzene_13_PopleDZ_Take2.dat | 50 + Data/benzene_1_PopleDZ.dat | 50 + Data/benzene_1_PopleDZ_Take2.dat | 66 + Data/benzene_AVDZ_GS.dat | 29 + Data/benzene_AVDZ_ST.dat | 47 + Data/benzene_AVDZ_Si.dat | 170 + Data/benzene_AVDZ_Tr.dat | 128 + Data/benzene_PopleDZ_ST.dat | 56 + Data/benzene_PopleDZ_Si.dat | 191 + Data/benzene_PopleDZ_Tr.dat | 149 + Data/butadiene_13_AVDZ.dat | 29 + Data/butadiene_13_PopleDZ.dat | 35 + Data/butadiene_13_PopleDZ_6.dat | 26 + Data/butadiene_1_AVDZ.dat | 35 + Data/butadiene_1_PopleDZ.dat | 35 + Data/butadiene_1_PopleDZ_8.dat | 29 + Data/butadiene_3_AVDZ.dat | 29 + Data/butadiene_3_PopleDZ.dat | 29 + Data/butadiene_AVDZ_ST.dat | 65 + Data/butadiene_AVDZ_Si.dat | 281 + Data/butadiene_AVDZ_Tr.dat | 121 + Data/butadiene_PopleDZ_ST.dat | 121 + Data/butadiene_PopleDZ_Si.dat | 212 + Data/butadiene_PopleDZ_Tr.dat | 121 + Data/cyanoacetylene_13_AVDZ.dat | 35 + Data/cyanoacetylene_13_PopleDZ.dat | 35 + Data/cyanoacetylene_13_PopleDZ_2.dat | 54 + Data/cyanoacetylene_1_AVDZ.dat | 35 + Data/cyanoacetylene_1_PopleDZ.dat | 38 + Data/cyanoacetylene_1_PopleDZ_2.dat | 66 + Data/cyanoacetylene_1_PopleDZ_Take2.dat | 66 + Data/cyanoacetylene_3_AVDZ.dat | 1 + Data/cyanoacetylene_AVDZ_ST.dat | 65 + Data/cyanoacetylene_AVDZ_Si.dat | 112 + Data/cyanoacetylene_AVDZ_Tr.dat | 79 + Data/cyanoacetylene_PopleDZ.dat | 35 + Data/cyanoacetylene_PopleDZ_ST.dat | 65 + Data/cyanoacetylene_PopleDZ_Si.dat | 112 + Data/cyanoacetylene_PopleDZ_Tr.dat | 79 + Data/cyanoformaldehyde_13_AVDZ.dat | 38 + Data/cyanoformaldehyde_13_PopleDZ.dat | 33 + Data/cyanoformaldehyde_1_AVDZ.dat | 38 + Data/cyanoformaldehyde_1_PopleDZ.dat | 38 + Data/cyanogen_13_AVDZ.dat | 41 + Data/cyanogen_13_AVTZ.dat | 47 + Data/cyanogen_13_PopleDZ.dat | 41 + Data/cyanogen_13_PopleDZ_2.dat | 54 + Data/cyanogen_1_6-31G.dat | 35 + Data/cyanogen_1_AVDZ.dat | 38 + Data/cyanogen_1_AVTZ.dat | 50 + Data/cyanogen_1_PopleDZ.dat | 38 + Data/cyanogen_1_PopleDZ_2.dat | 54 + Data/cyanogen_AVDZ_ST.dat | 51 + Data/cyanogen_AVDZ_Si.dat | 92 + Data/cyanogen_Fl_AVDZ.dat | 44 + Data/cyanogen_Fl_PopleDZ.dat | 41 + Data/cyanogen_PopleDZ_ST.dat | 65 + Data/cyanogen_PopleDZ_Si.dat | 92 + Data/cyclopentadiene_13_PopleDZ.dat | 50 + Data/cyclopentadiene_13_PopleDZ_Take2.dat | 58 + Data/cyclopentadiene_13_PopleDZ_Take3.dat | 58 + Data/cyclopentadiene_1_PopleDZ.dat | 54 + Data/cyclopentadiene_1_PopleDZ_Take2.dat | 54 + Data/cyclopropenone_13_AVDZ.dat | 32 + Data/cyclopropenone_13_PopleDZ.dat | 32 + Data/cyclopropenone_13_PopleDZ_2.dat | 46 + Data/cyclopropenone_1_AVDZ.dat | 32 + Data/cyclopropenone_1_PopleDZ.dat | 32 + Data/cyclopropenone_1_PopleDZ_2.dat | 54 + Data/cyclopropenone_3_AVDZ.dat | 32 + Data/cyclopropenone_3_PopleDZ.dat | 32 + Data/cyclopropenthione_13_AVDZ.dat | 32 + Data/cyclopropenthione_13_PopleDZ.dat | 32 + Data/cyclopropenthione_1_AVDZ.dat | 32 + Data/cyclopropenthione_1_PopleDZ.dat | 35 + Data/cyclopropenthione_3_AVDZ.dat | 38 + Data/cyclopropenthione_3_PopleDZ.dat | 32 + Data/diacetylene_13_AVDZ.dat | 38 + Data/diacetylene_13_PopleDZ.dat | 38 + Data/diacetylene_13_PopleDZ_2.dat | 54 + Data/diacetylene_1_AVDZ.dat | 38 + Data/diacetylene_1_PopleDZ.dat | 38 + Data/diacetylene_1_PopleDZ_2.dat | 54 + Data/diacetylene_3_AVDZ.dat | 35 + Data/diacetylene_3_PopleDZ.dat | 32 + Data/diacetylene_AVDZ_ST.dat | 65 + Data/diacetylene_AVDZ_Si.dat | 83 + Data/diacetylene_AVDZ_Tr.dat | 65 + Data/diacetylene_PopleDZ_ST.dat | 65 + Data/diacetylene_PopleDZ_Si.dat | 92 + Data/diacetylene_PopleDZ_Tr.dat | 65 + Data/ethylene_AVTZ_Tr.dat | 93 + Data/furan_13_PopleDZ.dat | 54 + Data/furan_13_PopleDZ_Take2.dat | 50 + Data/furan_1_PopleDZ.dat | 58 + Data/furan_1_PopleDZ_Take2.dat | 66 + Data/furan_AVDZ_ST.dat | 56 + Data/furan_AVDZ_Si.dat | 191 + Data/furan_AVDZ_Tr.dat | 107 + Data/furan_PopleDZ_ST.dat | 65 + Data/furan_PopleDZ_Si.dat | 212 + Data/furan_PopleDZ_Tr.dat | 149 + Data/glyoxal_13_AVDZ.dat | 35 + Data/glyoxal_13_PopleDZ.dat | 32 + Data/glyoxal_13_PopleDZ_2.dat | 54 + Data/glyoxal_1_AVDZ.dat | 32 + Data/glyoxal_1_AVDZ_2.dat | 39 + Data/glyoxal_1_PopleDZ.dat | 41 + Data/glyoxal_1_PopleDZ_2.dat | 53 + Data/glyoxal_3_AVDZ.dat | 29 + Data/glyoxal_3_PopleDZ.dat | 32 + Data/glyoxal_AVDZ_ST.dat | 65 + Data/glyoxal_AVDZ_Si.dat | 155 + Data/glyoxal_AVDZ_Tr.dat | 121 + Data/glyoxal_PopleDZ_ST.dat | 65 + Data/glyoxal_PopleDZ_Si.dat | 172 + Data/glyoxal_PopleDZ_Tr.dat | 138 + Data/hexatriene_PopleDZ_ST.dat | 56 + Data/hexatriene_PopleDZ_Si.dat | 170 + Data/imidazole_13_PopleDZ.dat | 50 + Data/imidazole_13_PopleDZ_Take2.dat | 50 + Data/imidazole_13_PopleDZ_Take3.dat | 50 + Data/imidazole_1_PopleDZ.dat | 50 + Data/imidazole_1_PopleDZ_Take2.dat | 50 + Data/imidazole_1_PopleDZ_Take3.dat | 66 + Data/isobutene_13_AVDZ.dat | 38 + Data/isobutene_13_PopleDZ.dat | 35 + Data/isobutene_1_AVDZ.dat | 29 + Data/isobutene_1_PopleDZ.dat | 35 + Data/isobutene_1_PopleDZ_2.dat | 50 + Data/propynal_13_AVDZ.dat | 32 + Data/propynal_13_PopleDZ.dat | 41 + Data/propynal_13_PopleDZ_2.dat | 42 + Data/propynal_1_AVDZ.dat | 41 + Data/propynal_1_PopleDZ.dat | 41 + Data/propynal_1_PopleDZ_2.dat | 54 + Data/pyrazine_13_PopleDZ.dat | 50 + Data/pyrazine_13_PopleDZ_Take2.dat | 50 + Data/pyrazine_1_PopleDZ.dat | 50 + Data/pyrazine_1_PopleDZ_Take2.dat | 50 + Data/pyrrole_13_PopleDZ.dat | 50 + Data/pyrrole_13_PopleDZ_Take2.dat | 62 + Data/pyrrole_1_PopleDZ.dat | 50 + Data/pyrrole_1_PopleDZ_Take2.dat | 50 + Data/tetrazine_13_PopleDZ.dat | 50 + Data/tetrazine_13_PopleDZ_Take2.dat | 58 + Data/tetrazine_1_PopleDZ.dat | 50 + Data/tetrazine_1_PopleDZ_Take2.dat | 54 + Data/tetrazine_AVDZ_ST.dat | 56 + Data/tetrazine_AVDZ_Si.dat | 149 + Data/tetrazine_AVDZ_Tr.dat | 107 + Data/tetrazine_PopleDZ_ST.dat | 65 + Data/tetrazine_PopleDZ_Si.dat | 191 + Data/tetrazine_PopleDZ_Tr.dat | 128 + Data/thioacetone_13_AVDZ.dat | 29 + Data/thioacetone_13_PopleDZ.dat | 32 + Data/thioacetone_13_PopleDZ_2.dat | 54 + Data/thioacetone_1_AVDZ.dat | 29 + Data/thioacetone_1_PopleDZ.dat | 35 + Data/thioacetone_1_PopleDZ_2.dat | 55 + Data/thiophene_13_PopleDZ.dat | 54 + Data/thiophene_13_PopleDZ_Take2.dat | 50 + Data/thiophene_13_PopleDZ_Take3.dat | 58 + Data/thiophene_1_PopleDZ.dat | 54 + Data/thiophene_1_PopleDZ_Take2.dat | 50 + Data/thiopropynal_13_PopleDZ.dat | 42 + Data/thiopropynal_13_PopleDZ_2.dat | 54 + Data/thiopropynal_1_PopleDZ.dat | 42 + Data/triazine_13_PopleDZ.dat | 50 + Data/triazine_13_PopleDZ_Take2.dat | 50 + Data/triazine_1_PopleDZ.dat | 50 + Data/triazine_1_PopleDZ_Take2.dat | 54 + Mountain2.nb | 401625 +++++++++++++++++++ 216 files changed, 415164 insertions(+) create mode 100644 Data/MCP_13_AVDZ.dat create mode 100644 Data/MCP_13_PopleDZ.dat create mode 100644 Data/MCP_1_AVDZ.dat create mode 100644 Data/MCP_1_PopleDZ.dat create mode 100644 Data/MCP_1_PopleDZ_2.dat create mode 100644 Data/MCP_3_AVDZ.dat create mode 100644 Data/MCP_3_PopleDZ.dat create mode 100644 Data/MCP_AVDZ_ST.dat create mode 100644 Data/MCP_AVDZ_Si.dat create mode 100644 Data/MCP_AVDZ_Tr.dat create mode 100644 Data/MCP_PopleDZ_ST.dat create mode 100644 Data/MCP_PopleDZ_Si.dat create mode 100644 Data/MCP_PopleDZ_Tr.dat create mode 100644 Data/acetone_13_AVDZ.dat create mode 100644 Data/acetone_13_PopleDZ.dat create mode 100644 Data/acetone_13_PopleDZ_2.dat create mode 100644 Data/acetone_1_AVDZ.dat create mode 100644 Data/acetone_1_PopleDZ.dat create mode 100644 Data/acetone_1_PopleDZ_2.dat create mode 100644 Data/acetone_AVDZ_ST.dat create mode 100644 Data/acetone_AVDZ_Si.dat create mode 100644 Data/acetone_AVDZ_Tr.dat create mode 100644 Data/acetone_PopleDZ_ST.dat create mode 100644 Data/acetone_PopleDZ_Si.dat create mode 100644 Data/acetone_PopleDZ_Tr.dat create mode 100644 Data/acrolein_13_AVDZ.dat create mode 100644 Data/acrolein_13_PopleDZ.dat create mode 100644 Data/acrolein_13_PopleDZ_2.dat create mode 100644 Data/acrolein_13_PopleDZ_LS.dat create mode 100644 Data/acrolein_1_AVDZ.dat create mode 100644 Data/acrolein_1_AVDZ_2.dat create mode 100644 Data/acrolein_1_PopleDZ.dat create mode 100644 Data/acrolein_1_PopleDZ_2.dat create mode 100644 Data/acrolein_1_PopleDZ_8.dat create mode 100644 Data/acrolein_3_AVDZ.dat create mode 100644 Data/acrolein_3_PopleDZ.dat create mode 100644 Data/acrolein_AVDZ_ST.dat create mode 100644 Data/acrolein_AVDZ_Si.dat create mode 100644 Data/acrolein_AVDZ_Tr.dat create mode 100644 Data/acrolein_PopleDZ_ST.dat create mode 100644 Data/acrolein_PopleDZ_Si.dat create mode 100644 Data/acrolein_PopleDZ_Tr.dat create mode 100644 Data/benzene_13_PopleDZ.dat create mode 100644 Data/benzene_13_PopleDZ_Take2.dat create mode 100644 Data/benzene_1_PopleDZ.dat create mode 100644 Data/benzene_1_PopleDZ_Take2.dat create mode 100644 Data/benzene_AVDZ_GS.dat create mode 100644 Data/benzene_AVDZ_ST.dat create mode 100644 Data/benzene_AVDZ_Si.dat create mode 100644 Data/benzene_AVDZ_Tr.dat create mode 100644 Data/benzene_PopleDZ_ST.dat create mode 100644 Data/benzene_PopleDZ_Si.dat create mode 100644 Data/benzene_PopleDZ_Tr.dat create mode 100644 Data/butadiene_13_AVDZ.dat create mode 100644 Data/butadiene_13_PopleDZ.dat create mode 100644 Data/butadiene_13_PopleDZ_6.dat create mode 100644 Data/butadiene_1_AVDZ.dat create mode 100644 Data/butadiene_1_PopleDZ.dat create mode 100644 Data/butadiene_1_PopleDZ_8.dat create mode 100644 Data/butadiene_3_AVDZ.dat create mode 100644 Data/butadiene_3_PopleDZ.dat create mode 100644 Data/butadiene_AVDZ_ST.dat create mode 100644 Data/butadiene_AVDZ_Si.dat create mode 100644 Data/butadiene_AVDZ_Tr.dat create mode 100644 Data/butadiene_PopleDZ_ST.dat create mode 100644 Data/butadiene_PopleDZ_Si.dat create mode 100644 Data/butadiene_PopleDZ_Tr.dat create mode 100644 Data/cyanoacetylene_13_AVDZ.dat create mode 100644 Data/cyanoacetylene_13_PopleDZ.dat create mode 100644 Data/cyanoacetylene_13_PopleDZ_2.dat create mode 100644 Data/cyanoacetylene_1_AVDZ.dat create mode 100644 Data/cyanoacetylene_1_PopleDZ.dat create mode 100644 Data/cyanoacetylene_1_PopleDZ_2.dat create mode 100644 Data/cyanoacetylene_1_PopleDZ_Take2.dat create mode 100644 Data/cyanoacetylene_3_AVDZ.dat create mode 100644 Data/cyanoacetylene_AVDZ_ST.dat create mode 100644 Data/cyanoacetylene_AVDZ_Si.dat create mode 100644 Data/cyanoacetylene_AVDZ_Tr.dat create mode 100644 Data/cyanoacetylene_PopleDZ.dat create mode 100644 Data/cyanoacetylene_PopleDZ_ST.dat create mode 100644 Data/cyanoacetylene_PopleDZ_Si.dat create mode 100644 Data/cyanoacetylene_PopleDZ_Tr.dat create mode 100644 Data/cyanoformaldehyde_13_AVDZ.dat create mode 100644 Data/cyanoformaldehyde_13_PopleDZ.dat create mode 100644 Data/cyanoformaldehyde_1_AVDZ.dat create mode 100644 Data/cyanoformaldehyde_1_PopleDZ.dat create mode 100644 Data/cyanogen_13_AVDZ.dat create mode 100644 Data/cyanogen_13_AVTZ.dat create mode 100644 Data/cyanogen_13_PopleDZ.dat create mode 100644 Data/cyanogen_13_PopleDZ_2.dat create mode 100644 Data/cyanogen_1_6-31G.dat create mode 100644 Data/cyanogen_1_AVDZ.dat create mode 100644 Data/cyanogen_1_AVTZ.dat create mode 100644 Data/cyanogen_1_PopleDZ.dat create mode 100644 Data/cyanogen_1_PopleDZ_2.dat create mode 100644 Data/cyanogen_AVDZ_ST.dat create mode 100644 Data/cyanogen_AVDZ_Si.dat create mode 100644 Data/cyanogen_Fl_AVDZ.dat create mode 100644 Data/cyanogen_Fl_PopleDZ.dat create mode 100644 Data/cyanogen_PopleDZ_ST.dat create mode 100644 Data/cyanogen_PopleDZ_Si.dat create mode 100644 Data/cyclopentadiene_13_PopleDZ.dat create mode 100644 Data/cyclopentadiene_13_PopleDZ_Take2.dat create mode 100644 Data/cyclopentadiene_13_PopleDZ_Take3.dat create mode 100644 Data/cyclopentadiene_1_PopleDZ.dat create mode 100644 Data/cyclopentadiene_1_PopleDZ_Take2.dat create mode 100644 Data/cyclopropenone_13_AVDZ.dat create mode 100644 Data/cyclopropenone_13_PopleDZ.dat create mode 100644 Data/cyclopropenone_13_PopleDZ_2.dat create mode 100644 Data/cyclopropenone_1_AVDZ.dat create mode 100644 Data/cyclopropenone_1_PopleDZ.dat create mode 100644 Data/cyclopropenone_1_PopleDZ_2.dat create mode 100644 Data/cyclopropenone_3_AVDZ.dat create mode 100644 Data/cyclopropenone_3_PopleDZ.dat create mode 100644 Data/cyclopropenthione_13_AVDZ.dat create mode 100644 Data/cyclopropenthione_13_PopleDZ.dat create mode 100644 Data/cyclopropenthione_1_AVDZ.dat create mode 100644 Data/cyclopropenthione_1_PopleDZ.dat create mode 100644 Data/cyclopropenthione_3_AVDZ.dat create mode 100644 Data/cyclopropenthione_3_PopleDZ.dat create mode 100644 Data/diacetylene_13_AVDZ.dat create mode 100644 Data/diacetylene_13_PopleDZ.dat create mode 100644 Data/diacetylene_13_PopleDZ_2.dat create mode 100644 Data/diacetylene_1_AVDZ.dat create mode 100644 Data/diacetylene_1_PopleDZ.dat create mode 100644 Data/diacetylene_1_PopleDZ_2.dat create mode 100644 Data/diacetylene_3_AVDZ.dat create mode 100644 Data/diacetylene_3_PopleDZ.dat create mode 100644 Data/diacetylene_AVDZ_ST.dat create mode 100644 Data/diacetylene_AVDZ_Si.dat create mode 100644 Data/diacetylene_AVDZ_Tr.dat create mode 100644 Data/diacetylene_PopleDZ_ST.dat create mode 100644 Data/diacetylene_PopleDZ_Si.dat create mode 100644 Data/diacetylene_PopleDZ_Tr.dat create mode 100644 Data/ethylene_AVTZ_Tr.dat create mode 100644 Data/furan_13_PopleDZ.dat create mode 100644 Data/furan_13_PopleDZ_Take2.dat create mode 100644 Data/furan_1_PopleDZ.dat create mode 100644 Data/furan_1_PopleDZ_Take2.dat create mode 100644 Data/furan_AVDZ_ST.dat create mode 100644 Data/furan_AVDZ_Si.dat create mode 100644 Data/furan_AVDZ_Tr.dat create mode 100644 Data/furan_PopleDZ_ST.dat create mode 100644 Data/furan_PopleDZ_Si.dat create mode 100644 Data/furan_PopleDZ_Tr.dat create mode 100644 Data/glyoxal_13_AVDZ.dat create mode 100644 Data/glyoxal_13_PopleDZ.dat create mode 100644 Data/glyoxal_13_PopleDZ_2.dat create mode 100644 Data/glyoxal_1_AVDZ.dat create mode 100644 Data/glyoxal_1_AVDZ_2.dat create mode 100644 Data/glyoxal_1_PopleDZ.dat create mode 100644 Data/glyoxal_1_PopleDZ_2.dat create mode 100644 Data/glyoxal_3_AVDZ.dat create mode 100644 Data/glyoxal_3_PopleDZ.dat create mode 100644 Data/glyoxal_AVDZ_ST.dat create mode 100644 Data/glyoxal_AVDZ_Si.dat create mode 100644 Data/glyoxal_AVDZ_Tr.dat create mode 100644 Data/glyoxal_PopleDZ_ST.dat create mode 100644 Data/glyoxal_PopleDZ_Si.dat create mode 100644 Data/glyoxal_PopleDZ_Tr.dat create mode 100644 Data/hexatriene_PopleDZ_ST.dat create mode 100644 Data/hexatriene_PopleDZ_Si.dat create mode 100644 Data/imidazole_13_PopleDZ.dat create mode 100644 Data/imidazole_13_PopleDZ_Take2.dat create mode 100644 Data/imidazole_13_PopleDZ_Take3.dat create mode 100644 Data/imidazole_1_PopleDZ.dat create mode 100644 Data/imidazole_1_PopleDZ_Take2.dat create mode 100644 Data/imidazole_1_PopleDZ_Take3.dat create mode 100644 Data/isobutene_13_AVDZ.dat create mode 100644 Data/isobutene_13_PopleDZ.dat create mode 100644 Data/isobutene_1_AVDZ.dat create mode 100644 Data/isobutene_1_PopleDZ.dat create mode 100644 Data/isobutene_1_PopleDZ_2.dat create mode 100644 Data/propynal_13_AVDZ.dat create mode 100644 Data/propynal_13_PopleDZ.dat create mode 100644 Data/propynal_13_PopleDZ_2.dat create mode 100644 Data/propynal_1_AVDZ.dat create mode 100644 Data/propynal_1_PopleDZ.dat create mode 100644 Data/propynal_1_PopleDZ_2.dat create mode 100644 Data/pyrazine_13_PopleDZ.dat create mode 100644 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