diff --git a/tests/TAMC/regtest/BASIS_SET b/tests/TAMC/regtest/BASIS_SET deleted file mode 100755 index 78b4a8ffda..0000000000 --- a/tests/TAMC/regtest/BASIS_SET +++ /dev/null @@ -1,766 +0,0 @@ -# ================================================================================================================================================================= -# -# This is a library of molecularly optimised basis functions as described in the paper: -# -# Gaussian basis sets for accurate calculations on molecular systems -# in gas and condensed phases -# -# Joost VandeVondele and Juerg Hutter -# J. Chem. Phys. 127, 114105 (2007) -# -# URL: http://link.aip.org/link/?JCP/127/114105 -# DOI: 10.1063/1.2770708 -# -# In this work, we have shown that accurate basis sets (e.g. small BSSE, close to the basis set limit) -# but well conditioned (and thus suitable for a wide variety of chemical environments, i.e. gas and condensed phases) -# can be derived by optimising highly contracted family basis sets, including diffuse exponents, on molecular systems. -# Typically, these basis sets outperform split valence basis sets of similar size. For small gas-phase systems (including QMMM) -# or large systems (thousands of atoms) their cost is moderate, whereas the diffuse nature of the basis set increases the computational -# for medium size condensed phase systems. -# -# This file contains the molecularly optimised basis sets for the elements H , C , N , O , F , Si , P , S , Cl -# as discussed in the paper (SZV-MOLOPT-GTH, DZVP-MOLOPT-GTH, TZVP-MOLOPT-GTH, TZV2P-MOLOPT-GTH, TZV2PX-MOLOPT-GTH). -# -# Usage hint : 'NGRIDS 5' (section &MGRID) will deal more efficiently (2x speedup) with the diffuse nature of the basis. -# -# In addition to the basis sets discussed in the paper above, we have generated with the same procedure -# variants of these basis sets using two less and thus less diffuse primitives. -# These are the SZV-MOLOPT-SR-GTH and DZVP-MOLOPT-SR-GTH (Shorter Range) basis sets for H , C , N , O , F , Si , P , S , Cl. -# These basis sets reduce the cost for medium size condensed phase systems, while most properties are only slighly affected. -# Most affected is BSSE, which increases to 0.32, 0.16, 0.31, 0.24 from 0.23, 0.11, 0.41, 0.20 kcal/mol (DZVP-MOLOPT-SR-GTH vs. DZVP-MOLOPT-GTH), -# while for a box with 64 molecules timings are 25 and 111 s respectively. -# -# -# The 'FULL-MOLOPT-GTH' basis sets are only suitable and meaningful for reference calculations. -# -# ================================================================================================================================================================= -# -# Basis set format: -# -# Element symbol Name of the basis set Alias names -# nset (repeat the following block of lines nset times) -# n lmin lmax nexp nshell(lmin) nshell(lmin+1) ... nshell(lmax-1) nshell(lmax) -# a(1) c(1,l,1) c(1,l,2) ... c(1,l,nshell(l)-1) c(1,l,nshell(l)), l=lmin,lmax -# a(2) c(2,l,1) c(2,l,2) ... c(2,l,nshell(l)-1) c(2,l,nshell(l)), l=lmin,lmax -# . . . . . -# . . . . . -# . . . . . -# a(nexp-1) c(nexp-1,l,1) c(nexp-1,l,2) ... c(nexp-1,l,nshell(l)-1) c(nexp-1,l,nshell(l)), l=lmin,lmax -# a(nexp) c(nexp,l,1) c(nexp,l,2) ... c(nexp,l,nshell(l)-1) c(nexp,l,nshell(l)), l=lmin,lmax -# -# -# nset : Number of exponent sets -# n : Principle quantum number (only for orbital label printing) -# lmax : Maximum angular momentum quantum number l -# lmin : Minimum angular momentum quantum number l -# nshell(l): Number of shells for angular momentum quantum number l -# a : Exponent -# c : Contraction coefficient -# - H SZV-MOLOPT-GTH - 1 - 2 0 0 7 1 - 11.478000339908 0.024916243200 - 3.700758562763 0.079825490000 - 1.446884268432 0.128862675300 - 0.716814589696 0.379448894600 - 0.247918564176 0.324552432600 - 0.066918004004 0.037148121400 - 0.021708243634 -0.001125195500 - H DZVP-MOLOPT-GTH - 1 - 2 0 1 7 2 1 - 11.478000339908 0.024916243200 -0.012512421400 0.024510918200 - 3.700758562763 0.079825490000 -0.056449071100 0.058140794100 - 1.446884268432 0.128862675300 0.011242684700 0.444709498500 - 0.716814589696 0.379448894600 -0.418587548300 0.646207973100 - 0.247918564176 0.324552432600 0.590363216700 0.803385018200 - 0.066918004004 0.037148121400 0.438703133000 0.892971208700 - 0.021708243634 -0.001125195500 -0.059693171300 0.120101316500 - H TZVP-MOLOPT-GTH - 1 - 2 0 1 7 3 1 - 11.478000339908 0.024916243200 -0.012512421400 -0.013929731000 0.024510918200 - 3.700758562763 0.079825490000 -0.056449071100 0.003035027400 0.058140794100 - 1.446884268432 0.128862675300 0.011242684700 -0.295875900100 0.444709498500 - 0.716814589696 0.379448894600 -0.418587548300 0.688608603400 0.646207973100 - 0.247918564176 0.324552432600 0.590363216700 -0.228296404800 0.803385018200 - 0.066918004004 0.037148121400 0.438703133000 -0.099863944100 0.892971208700 - 0.021708243634 -0.001125195500 -0.059693171300 0.035435150600 0.120101316500 - H TZV2P-MOLOPT-GTH - 1 - 2 0 1 7 3 2 - 11.478000339908 0.024916243200 -0.012512421400 -0.013929731000 0.024510918200 -0.016497254600 - 3.700758562763 0.079825490000 -0.056449071100 0.003035027400 0.058140794100 -0.023524900100 - 1.446884268432 0.128862675300 0.011242684700 -0.295875900100 0.444709498500 -0.484890807700 - 0.716814589696 0.379448894600 -0.418587548300 0.688608603400 0.646207973100 0.581651597400 - 0.247918564176 0.324552432600 0.590363216700 -0.228296404800 0.803385018200 -0.302708265200 - 0.066918004004 0.037148121400 0.438703133000 -0.099863944100 0.892971208700 0.037586403600 - 0.021708243634 -0.001125195500 -0.059693171300 0.035435150600 0.120101316500 0.177876988600 - H TZV2PX-MOLOPT-GTH - 1 - 2 0 2 7 3 2 1 - 11.478000339908 0.024916243200 -0.012512421400 -0.013929731000 0.024510918200 -0.016497254600 0.013783151600 - 3.700758562763 0.079825490000 -0.056449071100 0.003035027400 0.058140794100 -0.023524900100 0.095244888900 - 1.446884268432 0.128862675300 0.011242684700 -0.295875900100 0.444709498500 -0.484890807700 1.000410191300 - 0.716814589696 0.379448894600 -0.418587548300 0.688608603400 0.646207973100 0.581651597400 0.169848598800 - 0.247918564176 0.324552432600 0.590363216700 -0.228296404800 0.803385018200 -0.302708265200 0.073559299500 - 0.066918004004 0.037148121400 0.438703133000 -0.099863944100 0.892971208700 0.037586403600 0.782848013900 - 0.021708243634 -0.001125195500 -0.059693171300 0.035435150600 0.120101316500 0.177876988600 -0.348307160100 - H FULL-MOLOPT-GTH - 7 - 1 0 2 1 1 1 1 - 11.478000339908 1.000000000000 1.000000000000 1.000000000000 - 1 0 2 1 1 1 1 - 3.700758562763 1.000000000000 1.000000000000 1.000000000000 - 1 0 2 1 1 1 1 - 1.446884268432 1.000000000000 1.000000000000 1.000000000000 - 1 0 2 1 1 1 1 - 0.716814589696 1.000000000000 1.000000000000 1.000000000000 - 1 0 2 1 1 1 1 - 0.247918564176 1.000000000000 1.000000000000 1.000000000000 - 1 0 2 1 1 1 1 - 0.066918004004 1.000000000000 1.000000000000 1.000000000000 - 1 0 2 1 1 1 1 - 0.021708243634 1.000000000000 1.000000000000 1.000000000000 - C SZV-MOLOPT-GTH - 1 - 2 0 1 7 1 1 - 6.132624767898 -0.105576563700 0.035098108400 - 2.625196064782 -0.174866621100 0.114197930900 - 1.045456957247 0.064464981400 0.215908137300 - 0.478316330874 0.830447035300 0.355929151000 - 0.178617414302 0.371911373800 0.271541842000 - 0.075144725465 0.006174464000 0.056256557700 - 0.030286753006 0.008966477300 0.004998059700 - C DZVP-MOLOPT-GTH - 1 - 2 0 2 7 2 2 1 - 6.132624767898 -0.105576563700 0.024850587600 0.035098108400 -0.056712999000 0.037469425800 - 2.625196064782 -0.174866621100 0.147440856000 0.114197930900 -0.076743951500 0.071047574800 - 1.045456957247 0.064464981400 -0.421418379200 0.215908137300 -0.528056757000 0.619330561200 - 0.478316330874 0.830447035300 0.823051336800 0.355929151000 0.394594045700 0.710730857000 - 0.178617414302 0.371911373800 0.184880712100 0.271541842000 0.721247475800 0.389148235000 - 0.075144725465 0.006174464000 -0.742086051600 0.056256557700 0.733902531700 0.346374124100 - 0.030286753006 0.008966477300 0.083382192000 0.004998059700 0.248172175500 -0.005142430900 - C TZVP-MOLOPT-GTH - 1 - 2 0 2 7 3 3 1 - 6.132624767898 -0.105576563700 0.024850587600 -0.047388414100 0.035098108400 -0.056712999000 -0.006742034000 0.037469425800 - 2.625196064782 -0.174866621100 0.147440856000 -0.054003851700 0.114197930900 -0.076743951500 -0.031163909400 0.071047574800 - 1.045456957247 0.064464981400 -0.421418379200 -0.056737220700 0.215908137300 -0.528056757000 -0.126324702500 0.619330561200 - 0.478316330874 0.830447035300 0.823051336800 0.450960854100 0.355929151000 0.394594045700 0.629779932600 0.710730857000 - 0.178617414302 0.371911373800 0.184880712100 -0.611198185900 0.271541842000 0.721247475800 -0.487599713200 0.389148235000 - 0.075144725465 0.006174464000 -0.742086051600 0.365424292900 0.056256557700 0.733902531700 0.218697596000 0.346374124100 - 0.030286753006 0.008966477300 0.083382192000 -0.079339373900 0.004998059700 0.248172175500 -0.137064380000 -0.005142430900 - C TZV2P-MOLOPT-GTH - 1 - 2 0 2 7 3 3 2 - 6.132624767898 -0.105576563700 0.024850587600 -0.047388414100 0.035098108400 -0.056712999000 -0.006742034000 0.037469425800 0.029169209100 - 2.625196064782 -0.174866621100 0.147440856000 -0.054003851700 0.114197930900 -0.076743951500 -0.031163909400 0.071047574800 0.026982879200 - 1.045456957247 0.064464981400 -0.421418379200 -0.056737220700 0.215908137300 -0.528056757000 -0.126324702500 0.619330561200 0.547209491100 - 0.478316330874 0.830447035300 0.823051336800 0.450960854100 0.355929151000 0.394594045700 0.629779932600 0.710730857000 -0.776406436300 - 0.178617414302 0.371911373800 0.184880712100 -0.611198185900 0.271541842000 0.721247475800 -0.487599713200 0.389148235000 0.657213953300 - 0.075144725465 0.006174464000 -0.742086051600 0.365424292900 0.056256557700 0.733902531700 0.218697596000 0.346374124100 -0.480025949600 - 0.030286753006 0.008966477300 0.083382192000 -0.079339373900 0.004998059700 0.248172175500 -0.137064380000 -0.005142430900 0.036022564900 - C TZV2PX-MOLOPT-GTH - 1 - 2 0 3 7 3 3 2 1 - 6.132624767898 -0.105576563700 0.024850587600 -0.047388414100 0.035098108400 -0.056712999000 -0.006742034000 0.037469425800 0.029169209100 0.022304679500 - 2.625196064782 -0.174866621100 0.147440856000 -0.054003851700 0.114197930900 -0.076743951500 -0.031163909400 0.071047574800 0.026982879200 0.026025873000 - 1.045456957247 0.064464981400 -0.421418379200 -0.056737220700 0.215908137300 -0.528056757000 -0.126324702500 0.619330561200 0.547209491100 0.716854675300 - 0.478316330874 0.830447035300 0.823051336800 0.450960854100 0.355929151000 0.394594045700 0.629779932600 0.710730857000 -0.776406436300 -0.024992326800 - 0.178617414302 0.371911373800 0.184880712100 -0.611198185900 0.271541842000 0.721247475800 -0.487599713200 0.389148235000 0.657213953300 0.633014106300 - 0.075144725465 0.006174464000 -0.742086051600 0.365424292900 0.056256557700 0.733902531700 0.218697596000 0.346374124100 -0.480025949600 -0.092802773900 - 0.030286753006 0.008966477300 0.083382192000 -0.079339373900 0.004998059700 0.248172175500 -0.137064380000 -0.005142430900 0.036022564900 -0.094955683900 - C FULL-MOLOPT-GTH - 7 - 2 0 3 1 1 1 1 1 - 6.132624767898 1.000000000000 1.000000000000 1.000000000000 1.000000000000 - 2 0 3 1 1 1 1 1 - 2.625196064782 1.000000000000 1.000000000000 1.000000000000 1.000000000000 - 2 0 3 1 1 1 1 1 - 1.045456957247 1.000000000000 1.000000000000 1.000000000000 1.000000000000 - 2 0 3 1 1 1 1 1 - 0.478316330874 1.000000000000 1.000000000000 1.000000000000 1.000000000000 - 2 0 3 1 1 1 1 1 - 0.178617414302 1.000000000000 1.000000000000 1.000000000000 1.000000000000 - 2 0 3 1 1 1 1 1 - 0.075144725465 1.000000000000 1.000000000000 1.000000000000 1.000000000000 - 2 0 3 1 1 1 1 1 - 0.030286753006 1.000000000000 1.000000000000 1.000000000000 1.000000000000 - N SZV-MOLOPT-GTH - 1 - 2 0 1 7 1 1 - 9.042730397298 -0.057711157700 0.031469526900 - 3.882224940673 -0.121876730300 0.109126355100 - 1.512880320070 0.094844857800 0.238123330300 - 0.586630738140 0.558583487700 0.376105481500 - 0.222851091943 0.346456981000 0.249727365300 - 0.084582888713 0.031196738600 0.054673928900 - 0.039193834928 0.010393976200 -0.000181794900 - N DZVP-MOLOPT-GTH - 1 - 2 0 2 7 2 2 1 - 9.042730397298 -0.057711157700 0.055618665600 0.031469526900 -0.012643172000 0.017852718900 - 3.882224940673 -0.121876730300 0.101741751800 0.109126355100 -0.031177059000 0.037932409700 - 1.512880320070 0.094844857800 -0.036013432800 0.238123330300 -0.094228032000 0.324051472500 - 0.586630738140 0.558583487700 -0.547764884700 0.376105481500 -0.192405367500 0.888374055100 - 0.222851091943 0.346456981000 0.606791574500 0.249727365300 0.701455729100 0.188935754200 - 0.084582888713 0.031196738600 0.493556790200 0.054673928900 0.593951368600 -0.049452863800 - 0.039193834928 0.010393976200 0.053452379800 -0.000181794900 0.039720774300 -0.019150455700 - N TZVP-MOLOPT-GTH - 1 - 2 0 2 7 3 3 1 - 9.042730397298 -0.057711157700 0.055618665600 0.032762883500 0.031469526900 -0.012643172000 -0.028389787500 0.017852718900 - 3.882224940673 -0.121876730300 0.101741751800 0.137929475200 0.109126355100 -0.031177059000 0.039238304500 0.037932409700 - 1.512880320070 0.094844857800 -0.036013432800 -0.215975165900 0.238123330300 -0.094228032000 -0.305920303000 0.324051472500 - 0.586630738140 0.558583487700 -0.547764884700 0.366111863100 0.376105481500 -0.192405367500 0.543553700700 0.888374055100 - 0.222851091943 0.346456981000 0.606791574500 0.307294682700 0.249727365300 0.701455729100 0.145372660300 0.188935754200 - 0.084582888713 0.031196738600 0.493556790200 -0.707766106200 0.054673928900 0.593951368600 -0.742817489000 -0.049452863800 - 0.039193834928 0.010393976200 0.053452379800 0.185238519800 -0.000181794900 0.039720774300 0.455455763000 -0.019150455700 - N TZV2P-MOLOPT-GTH - 1 - 2 0 2 7 3 3 2 - 9.042730397298 -0.057711157700 0.055618665600 0.032762883500 0.031469526900 -0.012643172000 -0.028389787500 0.017852718900 -0.026814870200 - 3.882224940673 -0.121876730300 0.101741751800 0.137929475200 0.109126355100 -0.031177059000 0.039238304500 0.037932409700 0.018900829300 - 1.512880320070 0.094844857800 -0.036013432800 -0.215975165900 0.238123330300 -0.094228032000 -0.305920303000 0.324051472500 -0.406110228200 - 0.586630738140 0.558583487700 -0.547764884700 0.366111863100 0.376105481500 -0.192405367500 0.543553700700 0.888374055100 0.202616067000 - 0.222851091943 0.346456981000 0.606791574500 0.307294682700 0.249727365300 0.701455729100 0.145372660300 0.188935754200 0.641914827500 - 0.084582888713 0.031196738600 0.493556790200 -0.707766106200 0.054673928900 0.593951368600 -0.742817489000 -0.049452863800 -0.754236178400 - 0.039193834928 0.010393976200 0.053452379800 0.185238519800 -0.000181794900 0.039720774300 0.455455763000 -0.019150455700 0.192322748800 - N TZV2PX-MOLOPT-GTH - 1 - 2 0 3 7 3 3 2 1 - 9.042730397298 -0.057711157700 0.055618665600 0.032762883500 0.031469526900 -0.012643172000 -0.028389787500 0.017852718900 -0.026814870200 0.020975689500 - 3.882224940673 -0.121876730300 0.101741751800 0.137929475200 0.109126355100 -0.031177059000 0.039238304500 0.037932409700 0.018900829300 -0.027501696100 - 1.512880320070 0.094844857800 -0.036013432800 -0.215975165900 0.238123330300 -0.094228032000 -0.305920303000 0.324051472500 -0.406110228200 0.569952079600 - 0.586630738140 0.558583487700 -0.547764884700 0.366111863100 0.376105481500 -0.192405367500 0.543553700700 0.888374055100 0.202616067000 0.862205093600 - 0.222851091943 0.346456981000 0.606791574500 0.307294682700 0.249727365300 0.701455729100 0.145372660300 0.188935754200 0.641914827500 -0.067750230800 - 0.084582888713 0.031196738600 0.493556790200 -0.707766106200 0.054673928900 0.593951368600 -0.742817489000 -0.049452863800 -0.754236178400 -0.185330469600 - 0.039193834928 0.010393976200 0.053452379800 0.185238519800 -0.000181794900 0.039720774300 0.455455763000 -0.019150455700 0.192322748800 0.013120721900 - N FULL-MOLOPT-GTH - 7 - 2 0 3 1 1 1 1 1 - 9.042730397298 1.000000000000 1.000000000000 1.000000000000 1.000000000000 - 2 0 3 1 1 1 1 1 - 3.882224940673 1.000000000000 1.000000000000 1.000000000000 1.000000000000 - 2 0 3 1 1 1 1 1 - 1.512880320070 1.000000000000 1.000000000000 1.000000000000 1.000000000000 - 2 0 3 1 1 1 1 1 - 0.586630738140 1.000000000000 1.000000000000 1.000000000000 1.000000000000 - 2 0 3 1 1 1 1 1 - 0.222851091943 1.000000000000 1.000000000000 1.000000000000 1.000000000000 - 2 0 3 1 1 1 1 1 - 0.084582888713 1.000000000000 1.000000000000 1.000000000000 1.000000000000 - 2 0 3 1 1 1 1 1 - 0.039193834928 1.000000000000 1.000000000000 1.000000000000 1.000000000000 - O SZV-MOLOPT-GTH - 1 - 2 0 1 7 1 1 - 12.015954705512 -0.060190841200 0.036543638800 - 5.108150287385 -0.129597923300 0.120927648700 - 2.048398039874 0.118175889400 0.251093670300 - 0.832381575582 0.462964485000 0.352639910300 - 0.352316246455 0.450353782600 0.294708645200 - 0.142977330880 0.092715833600 0.173039869300 - 0.046760918300 -0.000255945800 0.009726110600 - O DZVP-MOLOPT-GTH - 1 - 2 0 2 7 2 2 1 - 12.015954705512 -0.060190841200 0.065738617900 0.036543638800 -0.034210557400 0.014807054400 - 5.108150287385 -0.129597923300 0.110885902200 0.120927648700 -0.120619770900 0.068186159300 - 2.048398039874 0.118175889400 -0.053732406400 0.251093670300 -0.213719464600 0.290576499200 - 0.832381575582 0.462964485000 -0.572670666200 0.352639910300 -0.473674858400 1.063344189500 - 0.352316246455 0.450353782600 0.186760006700 0.294708645200 0.484848376400 0.307656114200 - 0.142977330880 0.092715833600 0.387201458600 0.173039869300 0.717465919700 0.318346834400 - 0.046760918300 -0.000255945800 0.003825849600 0.009726110600 0.032498979400 -0.005771736600 - O TZVP-MOLOPT-GTH - 1 - 2 0 2 7 3 3 1 - 12.015954705512 -0.060190841200 0.065738617900 0.041006765400 0.036543638800 -0.034210557400 -0.000592640200 0.014807054400 - 5.108150287385 -0.129597923300 0.110885902200 0.080644802300 0.120927648700 -0.120619770900 0.009852349400 0.068186159300 - 2.048398039874 0.118175889400 -0.053732406400 -0.067639801700 0.251093670300 -0.213719464600 0.001286509800 0.290576499200 - 0.832381575582 0.462964485000 -0.572670666200 -0.435078312800 0.352639910300 -0.473674858400 -0.021872639500 1.063344189500 - 0.352316246455 0.450353782600 0.186760006700 0.722792798300 0.294708645200 0.484848376400 0.530504764700 0.307656114200 - 0.142977330880 0.092715833600 0.387201458600 -0.521378340700 0.173039869300 0.717465919700 -0.436184043700 0.318346834400 - 0.046760918300 -0.000255945800 0.003825849600 0.175643142900 0.009726110600 0.032498979400 0.073329259500 -0.005771736600 - O TZV2P-MOLOPT-GTH - 1 - 2 0 2 7 3 3 2 - 12.015954705512 -0.060190841200 0.065738617900 0.041006765400 0.036543638800 -0.034210557400 -0.000592640200 0.014807054400 -0.013843410500 - 5.108150287385 -0.129597923300 0.110885902200 0.080644802300 0.120927648700 -0.120619770900 0.009852349400 0.068186159300 0.016850210400 - 2.048398039874 0.118175889400 -0.053732406400 -0.067639801700 0.251093670300 -0.213719464600 0.001286509800 0.290576499200 -0.186696332600 - 0.832381575582 0.462964485000 -0.572670666200 -0.435078312800 0.352639910300 -0.473674858400 -0.021872639500 1.063344189500 0.068001578700 - 0.352316246455 0.450353782600 0.186760006700 0.722792798300 0.294708645200 0.484848376400 0.530504764700 0.307656114200 0.911407510000 - 0.142977330880 0.092715833600 0.387201458600 -0.521378340700 0.173039869300 0.717465919700 -0.436184043700 0.318346834400 -0.333128530600 - 0.046760918300 -0.000255945800 0.003825849600 0.175643142900 0.009726110600 0.032498979400 0.073329259500 -0.005771736600 -0.405788515900 - O TZV2PX-MOLOPT-GTH - 1 - 2 0 3 7 3 3 2 1 - 12.015954705512 -0.060190841200 0.065738617900 0.041006765400 0.036543638800 -0.034210557400 -0.000592640200 0.014807054400 -0.013843410500 0.002657486200 - 5.108150287385 -0.129597923300 0.110885902200 0.080644802300 0.120927648700 -0.120619770900 0.009852349400 0.068186159300 0.016850210400 -0.007708463700 - 2.048398039874 0.118175889400 -0.053732406400 -0.067639801700 0.251093670300 -0.213719464600 0.001286509800 0.290576499200 -0.186696332600 0.378459897700 - 0.832381575582 0.462964485000 -0.572670666200 -0.435078312800 0.352639910300 -0.473674858400 -0.021872639500 1.063344189500 0.068001578700 0.819571172100 - 0.352316246455 0.450353782600 0.186760006700 0.722792798300 0.294708645200 0.484848376400 0.530504764700 0.307656114200 0.911407510000 -0.075845376400 - 0.142977330880 0.092715833600 0.387201458600 -0.521378340700 0.173039869300 0.717465919700 -0.436184043700 0.318346834400 -0.333128530600 0.386329438600 - 0.046760918300 -0.000255945800 0.003825849600 0.175643142900 0.009726110600 0.032498979400 0.073329259500 -0.005771736600 -0.405788515900 0.035062554400 - O FULL-MOLOPT-GTH - 7 - 2 0 3 1 1 1 1 1 - 12.015954705512 1.000000000000 1.000000000000 1.000000000000 1.000000000000 - 2 0 3 1 1 1 1 1 - 5.108150287385 1.000000000000 1.000000000000 1.000000000000 1.000000000000 - 2 0 3 1 1 1 1 1 - 2.048398039874 1.000000000000 1.000000000000 1.000000000000 1.000000000000 - 2 0 3 1 1 1 1 1 - 0.832381575582 1.000000000000 1.000000000000 1.000000000000 1.000000000000 - 2 0 3 1 1 1 1 1 - 0.352316246455 1.000000000000 1.000000000000 1.000000000000 1.000000000000 - 2 0 3 1 1 1 1 1 - 0.142977330880 1.000000000000 1.000000000000 1.000000000000 1.000000000000 - 2 0 3 1 1 1 1 1 - 0.046760918300 1.000000000000 1.000000000000 1.000000000000 1.000000000000 - F SZV-MOLOPT-GTH - 1 - 2 0 1 7 1 1 - 15.025672765127 -0.076135699000 0.043030876500 - 6.156800581515 -0.145492650600 0.138591822100 - 2.411456205564 0.195144281500 0.283251574300 - 0.963986369687 0.553654166300 0.357678749700 - 0.396229721431 0.454888028100 0.300622862100 - 0.157658905678 0.078338198300 0.138839114100 - 0.048130255107 0.002175323600 0.008740274300 - F DZVP-MOLOPT-GTH - 1 - 2 0 2 7 2 2 1 - 15.025672765127 -0.076135699000 0.060516471000 0.043030876500 -0.027382614400 0.006095862800 - 6.156800581515 -0.145492650600 0.078091919900 0.138591822100 -0.119463647500 0.057880784500 - 2.411456205564 0.195144281500 -0.051537351700 0.283251574300 -0.152089668600 0.143657436500 - 0.963986369687 0.553654166300 -0.448874166200 0.357678749700 -0.460859710900 0.782158193600 - 0.396229721431 0.454888028100 0.143111336600 0.300622862100 0.260540362300 0.349204565600 - 0.157658905678 0.078338198300 0.433345205900 0.138839114100 0.410677921300 0.106634189000 - 0.048130255107 0.002175323600 -0.111759214900 0.008740274300 0.051656760200 -0.008599668300 - F TZVP-MOLOPT-GTH - 1 - 2 0 2 7 3 3 1 - 15.025672765127 -0.076135699000 0.060516471000 0.236249589200 0.043030876500 -0.027382614400 -0.013131365300 0.006095862800 - 6.156800581515 -0.145492650600 0.078091919900 0.256975207700 0.138591822100 -0.119463647500 -0.061020955700 0.057880784500 - 2.411456205564 0.195144281500 -0.051537351700 -0.299606314200 0.283251574300 -0.152089668600 -0.074530076600 0.143657436500 - 0.963986369687 0.553654166300 -0.448874166200 0.244175306400 0.357678749700 -0.460859710900 -0.333331696200 0.782158193600 - 0.396229721431 0.454888028100 0.143111336600 0.070307660500 0.300622862100 0.260540362300 0.815277681200 0.349204565600 - 0.157658905678 0.078338198300 0.433345205900 -0.391141875700 0.138839114100 0.410677921300 -0.637458747900 0.106634189000 - 0.048130255107 0.002175323600 -0.111759214900 0.275973644000 0.008740274300 0.051656760200 0.225784972300 -0.008599668300 - F TZV2P-MOLOPT-GTH - 1 - 2 0 2 7 3 3 2 - 15.025672765127 -0.076135699000 0.060516471000 0.236249589200 0.043030876500 -0.027382614400 -0.013131365300 0.006095862800 -0.001964191900 - 6.156800581515 -0.145492650600 0.078091919900 0.256975207700 0.138591822100 -0.119463647500 -0.061020955700 0.057880784500 -0.017608747700 - 2.411456205564 0.195144281500 -0.051537351700 -0.299606314200 0.283251574300 -0.152089668600 -0.074530076600 0.143657436500 -0.092704702300 - 0.963986369687 0.553654166300 -0.448874166200 0.244175306400 0.357678749700 -0.460859710900 -0.333331696200 0.782158193600 -0.415809616200 - 0.396229721431 0.454888028100 0.143111336600 0.070307660500 0.300622862100 0.260540362300 0.815277681200 0.349204565600 0.628910907400 - 0.157658905678 0.078338198300 0.433345205900 -0.391141875700 0.138839114100 0.410677921300 -0.637458747900 0.106634189000 -0.412356840700 - 0.048130255107 0.002175323600 -0.111759214900 0.275973644000 0.008740274300 0.051656760200 0.225784972300 -0.008599668300 0.389252314700 - F TZV2PX-MOLOPT-GTH - 1 - 2 0 3 7 3 3 2 1 - 15.025672765127 -0.076135699000 0.060516471000 0.236249589200 0.043030876500 -0.027382614400 -0.013131365300 0.006095862800 -0.001964191900 -0.008318565400 - 6.156800581515 -0.145492650600 0.078091919900 0.256975207700 0.138591822100 -0.119463647500 -0.061020955700 0.057880784500 -0.017608747700 0.039096268100 - 2.411456205564 0.195144281500 -0.051537351700 -0.299606314200 0.283251574300 -0.152089668600 -0.074530076600 0.143657436500 -0.092704702300 0.354742552600 - 0.963986369687 0.553654166300 -0.448874166200 0.244175306400 0.357678749700 -0.460859710900 -0.333331696200 0.782158193600 -0.415809616200 1.307321527200 - 0.396229721431 0.454888028100 0.143111336600 0.070307660500 0.300622862100 0.260540362300 0.815277681200 0.349204565600 0.628910907400 -0.018428865800 - 0.157658905678 0.078338198300 0.433345205900 -0.391141875700 0.138839114100 0.410677921300 -0.637458747900 0.106634189000 -0.412356840700 0.046645417600 - 0.048130255107 0.002175323600 -0.111759214900 0.275973644000 0.008740274300 0.051656760200 0.225784972300 -0.008599668300 0.389252314700 0.001877717700 - F FULL-MOLOPT-GTH - 7 - 2 0 3 1 1 1 1 1 - 15.025672765127 1.000000000000 1.000000000000 1.000000000000 1.000000000000 - 2 0 3 1 1 1 1 1 - 6.156800581515 1.000000000000 1.000000000000 1.000000000000 1.000000000000 - 2 0 3 1 1 1 1 1 - 2.411456205564 1.000000000000 1.000000000000 1.000000000000 1.000000000000 - 2 0 3 1 1 1 1 1 - 0.963986369687 1.000000000000 1.000000000000 1.000000000000 1.000000000000 - 2 0 3 1 1 1 1 1 - 0.396229721431 1.000000000000 1.000000000000 1.000000000000 1.000000000000 - 2 0 3 1 1 1 1 1 - 0.157658905678 1.000000000000 1.000000000000 1.000000000000 1.000000000000 - 2 0 3 1 1 1 1 1 - 0.048130255107 1.000000000000 1.000000000000 1.000000000000 1.000000000000 - Si SZV-MOLOPT-GTH - 1 - 2 0 1 6 1 1 - 2.693604434572 0.015333179500 -0.005800105400 - 1.359613855428 -0.283798205000 -0.059172026000 - 0.513245176029 -0.228939692700 0.121487149900 - 0.326563011394 0.728834000900 0.423382421100 - 0.139986977410 0.446205299300 0.474592116300 - 0.068212286977 0.122025292800 0.250129397700 - Si DZVP-MOLOPT-GTH - 1 - 2 0 2 6 2 2 1 - 2.693604434572 0.015333179500 -0.073325401200 -0.005800105400 0.023996406700 0.043919650100 - 1.359613855428 -0.283798205000 0.484815594600 -0.059172026000 0.055459199900 0.134639409600 - 0.513245176029 -0.228939692700 -0.276015880000 0.121487149900 -0.269559268100 0.517732111300 - 0.326563011394 0.728834000900 -0.228394679700 0.423382421100 -0.259506329000 0.282311245100 - 0.139986977410 0.446205299300 -0.018311553000 0.474592116300 0.310318217600 0.281350794600 - 0.068212286977 0.122025292800 0.365245476200 0.250129397700 0.647414251100 0.139066843800 - Si TZVP-MOLOPT-GTH - 1 - 2 0 2 6 3 3 1 - 2.693604434572 0.015333179500 -0.073325401200 -0.010190491000 -0.005800105400 0.023996406700 0.014220556800 0.043919650100 - 1.359613855428 -0.283798205000 0.484815594600 0.009707564700 -0.059172026000 0.055459199900 -0.158407152000 0.134639409600 - 0.513245176029 -0.228939692700 -0.276015880000 -0.707360006800 0.121487149900 -0.269559268100 0.854126223400 0.517732111300 - 0.326563011394 0.728834000900 -0.228394679700 0.968240963100 0.423382421100 -0.259506329000 -0.964190479700 0.282311245100 - 0.139986977410 0.446205299300 -0.018311553000 -0.449692717700 0.474592116300 0.310318217600 0.336885865500 0.281350794600 - 0.068212286977 0.122025292800 0.365245476200 0.147937633300 0.250129397700 0.647414251100 -0.063010752700 0.139066843800 - Si TZV2P-MOLOPT-GTH - 1 - 2 0 2 6 3 3 2 - 2.693604434572 0.015333179500 -0.073325401200 -0.010190491000 -0.005800105400 0.023996406700 0.014220556800 0.043919650100 -0.021796206700 - 1.359613855428 -0.283798205000 0.484815594600 0.009707564700 -0.059172026000 0.055459199900 -0.158407152000 0.134639409600 -0.065666574500 - 0.513245176029 -0.228939692700 -0.276015880000 -0.707360006800 0.121487149900 -0.269559268100 0.854126223400 0.517732111300 -0.587881439600 - 0.326563011394 0.728834000900 -0.228394679700 0.968240963100 0.423382421100 -0.259506329000 -0.964190479700 0.282311245100 0.799278215300 - 0.139986977410 0.446205299300 -0.018311553000 -0.449692717700 0.474592116300 0.310318217600 0.336885865500 0.281350794600 -0.377563218200 - 0.068212286977 0.122025292800 0.365245476200 0.147937633300 0.250129397700 0.647414251100 -0.063010752700 0.139066843800 0.406207118300 - Si TZV2PX-MOLOPT-GTH - 1 - 2 0 3 6 3 3 2 1 - 2.693604434572 0.015333179500 -0.073325401200 -0.010190491000 -0.005800105400 0.023996406700 0.014220556800 0.043919650100 -0.021796206700 -0.021648469800 - 1.359613855428 -0.283798205000 0.484815594600 0.009707564700 -0.059172026000 0.055459199900 -0.158407152000 0.134639409600 -0.065666574500 0.421421477600 - 0.513245176029 -0.228939692700 -0.276015880000 -0.707360006800 0.121487149900 -0.269559268100 0.854126223400 0.517732111300 -0.587881439600 0.744190736800 - 0.326563011394 0.728834000900 -0.228394679700 0.968240963100 0.423382421100 -0.259506329000 -0.964190479700 0.282311245100 0.799278215300 0.434937300000 - 0.139986977410 0.446205299300 -0.018311553000 -0.449692717700 0.474592116300 0.310318217600 0.336885865500 0.281350794600 -0.377563218200 -0.722129731000 - 0.068212286977 0.122025292800 0.365245476200 0.147937633300 0.250129397700 0.647414251100 -0.063010752700 0.139066843800 0.406207118300 0.655673293700 - Si FULL-MOLOPT-GTH - 6 - 2 0 3 1 1 1 1 1 - 2.693604434572 1.000000000000 1.000000000000 1.000000000000 1.000000000000 - 2 0 3 1 1 1 1 1 - 1.359613855428 1.000000000000 1.000000000000 1.000000000000 1.000000000000 - 2 0 3 1 1 1 1 1 - 0.513245176029 1.000000000000 1.000000000000 1.000000000000 1.000000000000 - 2 0 3 1 1 1 1 1 - 0.326563011394 1.000000000000 1.000000000000 1.000000000000 1.000000000000 - 2 0 3 1 1 1 1 1 - 0.139986977410 1.000000000000 1.000000000000 1.000000000000 1.000000000000 - 2 0 3 1 1 1 1 1 - 0.068212286977 1.000000000000 1.000000000000 1.000000000000 1.000000000000 - P SZV-MOLOPT-GTH - 1 - 2 0 1 6 1 1 - 3.338153406523 0.039454247900 -0.012783546700 - 1.833919672496 -0.306814659300 -0.038865450000 - 0.688531765653 -0.113978610700 0.127534067400 - 0.372376701254 0.668025394000 0.401195491100 - 0.166131443191 0.491467475700 0.369849381300 - 0.075778343330 0.087478573600 0.184268604800 - P DZVP-MOLOPT-GTH - 1 - 2 0 2 6 2 2 1 - 3.338153406523 0.039454247900 -0.055902122900 -0.012783546700 0.005165760600 0.023530272900 - 1.833919672496 -0.306814659300 0.305933443100 -0.038865450000 0.103133751300 0.140233454000 - 0.688531765653 -0.113978610700 0.118785269000 0.127534067400 -0.305520428500 0.507069588900 - 0.372376701254 0.668025394000 -0.716389791200 0.401195491100 -0.245673644600 0.492728339400 - 0.166131443191 0.491467475700 0.271518859600 0.369849381300 0.153640758600 0.310650223400 - 0.075778343330 0.087478573600 0.523136739400 0.184268604800 0.721924297300 0.030421200100 - P TZVP-MOLOPT-GTH - 1 - 2 0 2 6 3 3 1 - 3.338153406523 0.039454247900 -0.055902122900 -0.036333320500 -0.012783546700 0.005165760600 -0.021032703500 0.023530272900 - 1.833919672496 -0.306814659300 0.305933443100 0.126954601200 -0.038865450000 0.103133751300 0.038242927200 0.140233454000 - 0.688531765653 -0.113978610700 0.118785269000 0.100890359400 0.127534067400 -0.305520428500 -0.256363421800 0.507069588900 - 0.372376701254 0.668025394000 -0.716389791200 0.407065582600 0.401195491100 -0.245673644600 0.548550924800 0.492728339400 - 0.166131443191 0.491467475700 0.271518859600 -0.989778437000 0.369849381300 0.153640758600 0.178359136800 0.310650223400 - 0.075778343330 0.087478573600 0.523136739400 0.538151443400 0.184268604800 0.721924297300 -0.226343952000 0.030421200100 - P TZV2P-MOLOPT-GTH - 1 - 2 0 2 6 3 3 2 - 3.338153406523 0.039454247900 -0.055902122900 -0.036333320500 -0.012783546700 0.005165760600 -0.021032703500 0.023530272900 -0.026902801200 - 1.833919672496 -0.306814659300 0.305933443100 0.126954601200 -0.038865450000 0.103133751300 0.038242927200 0.140233454000 -0.024419850900 - 0.688531765653 -0.113978610700 0.118785269000 0.100890359400 0.127534067400 -0.305520428500 -0.256363421800 0.507069588900 -0.592608257200 - 0.372376701254 0.668025394000 -0.716389791200 0.407065582600 0.401195491100 -0.245673644600 0.548550924800 0.492728339400 0.982063898700 - 0.166131443191 0.491467475700 0.271518859600 -0.989778437000 0.369849381300 0.153640758600 0.178359136800 0.310650223400 0.131647772600 - 0.075778343330 0.087478573600 0.523136739400 0.538151443400 0.184268604800 0.721924297300 -0.226343952000 0.030421200100 0.264354685800 - P TZV2PX-MOLOPT-GTH - 1 - 2 0 3 6 3 3 2 1 - 3.338153406523 0.039454247900 -0.055902122900 -0.036333320500 -0.012783546700 0.005165760600 -0.021032703500 0.023530272900 -0.026902801200 0.005311181800 - 1.833919672496 -0.306814659300 0.305933443100 0.126954601200 -0.038865450000 0.103133751300 0.038242927200 0.140233454000 -0.024419850900 0.138144780500 - 0.688531765653 -0.113978610700 0.118785269000 0.100890359400 0.127534067400 -0.305520428500 -0.256363421800 0.507069588900 -0.592608257200 0.874057452500 - 0.372376701254 0.668025394000 -0.716389791200 0.407065582600 0.401195491100 -0.245673644600 0.548550924800 0.492728339400 0.982063898700 0.436475627300 - 0.166131443191 0.491467475700 0.271518859600 -0.989778437000 0.369849381300 0.153640758600 0.178359136800 0.310650223400 0.131647772600 -0.092923616900 - 0.075778343330 0.087478573600 0.523136739400 0.538151443400 0.184268604800 0.721924297300 -0.226343952000 0.030421200100 0.264354685800 0.017694303700 - P FULL-MOLOPT-GTH - 6 - 2 0 3 1 1 1 1 1 - 3.338153406523 1.000000000000 1.000000000000 1.000000000000 1.000000000000 - 2 0 3 1 1 1 1 1 - 1.833919672496 1.000000000000 1.000000000000 1.000000000000 1.000000000000 - 2 0 3 1 1 1 1 1 - 0.688531765653 1.000000000000 1.000000000000 1.000000000000 1.000000000000 - 2 0 3 1 1 1 1 1 - 0.372376701254 1.000000000000 1.000000000000 1.000000000000 1.000000000000 - 2 0 3 1 1 1 1 1 - 0.166131443191 1.000000000000 1.000000000000 1.000000000000 1.000000000000 - 2 0 3 1 1 1 1 1 - 0.075778343330 1.000000000000 1.000000000000 1.000000000000 1.000000000000 - S SZV-MOLOPT-GTH - 1 - 2 0 1 6 1 1 - 3.817590656735 0.075558928000 -0.019219238100 - 2.362751931093 -0.351216488200 -0.035664835200 - 0.861004180298 -0.099160602500 0.160834397000 - 0.417524512433 0.862753116400 0.507608206800 - 0.181513540673 0.307053614900 0.249563613200 - 0.070570776865 0.001592872500 0.025974500500 - S DZVP-MOLOPT-GTH - 1 - 2 0 2 6 2 2 1 - 3.817590656735 0.075558928000 -0.045713227100 -0.019219238100 0.001714015800 0.007498037400 - 2.362751931093 -0.351216488200 0.179094296600 -0.035664835200 0.064608303200 0.104757185100 - 0.861004180298 -0.099160602500 0.206133423700 0.160834397000 -0.170453754100 0.344818199900 - 0.417524512433 0.862753116400 -0.737640763800 0.507608206800 -0.536548069500 0.472319101700 - 0.181513540673 0.307053614900 0.419230078700 0.249563613200 0.786543640200 0.204745694800 - 0.070570776865 0.001592872500 0.359607313200 0.025974500500 0.740434318200 -0.019952573900 - S TZVP-MOLOPT-GTH - 1 - 2 0 2 6 3 3 1 - 3.817590656735 0.075558928000 -0.045713227100 -0.334102726000 -0.019219238100 0.001714015800 -0.065081716400 0.007498037400 - 2.362751931093 -0.351216488200 0.179094296600 0.901078536300 -0.035664835200 0.064608303200 0.216735258500 0.104757185100 - 0.861004180298 -0.099160602500 0.206133423700 0.139445328400 0.160834397000 -0.170453754100 -0.656181270900 0.344818199900 - 0.417524512433 0.862753116400 -0.737640763800 -0.236533973000 0.507608206800 -0.536548069500 0.847619826200 0.472319101700 - 0.181513540673 0.307053614900 0.419230078700 0.259546805900 0.249563613200 0.786543640200 0.204233835000 0.204745694800 - 0.070570776865 0.001592872500 0.359607313200 -0.378802711500 0.025974500500 0.740434318200 -0.341040490700 -0.019952573900 - S TZV2P-MOLOPT-GTH - 1 - 2 0 2 6 3 3 2 - 3.817590656735 0.075558928000 -0.045713227100 -0.334102726000 -0.019219238100 0.001714015800 -0.065081716400 0.007498037400 -0.024661974800 - 2.362751931093 -0.351216488200 0.179094296600 0.901078536300 -0.035664835200 0.064608303200 0.216735258500 0.104757185100 0.042689758500 - 0.861004180298 -0.099160602500 0.206133423700 0.139445328400 0.160834397000 -0.170453754100 -0.656181270900 0.344818199900 -0.325440208500 - 0.417524512433 0.862753116400 -0.737640763800 -0.236533973000 0.507608206800 -0.536548069500 0.847619826200 0.472319101700 0.746641212400 - 0.181513540673 0.307053614900 0.419230078700 0.259546805900 0.249563613200 0.786543640200 0.204233835000 0.204745694800 -0.120502819400 - 0.070570776865 0.001592872500 0.359607313200 -0.378802711500 0.025974500500 0.740434318200 -0.341040490700 -0.019952573900 -0.158216979000 - S TZV2PX-MOLOPT-GTH - 1 - 2 0 3 6 3 3 2 1 - 3.817590656735 0.075558928000 -0.045713227100 -0.334102726000 -0.019219238100 0.001714015800 -0.065081716400 0.007498037400 -0.024661974800 0.013118322300 - 2.362751931093 -0.351216488200 0.179094296600 0.901078536300 -0.035664835200 0.064608303200 0.216735258500 0.104757185100 0.042689758500 0.057787584100 - 0.861004180298 -0.099160602500 0.206133423700 0.139445328400 0.160834397000 -0.170453754100 -0.656181270900 0.344818199900 -0.325440208500 0.679953632100 - 0.417524512433 0.862753116400 -0.737640763800 -0.236533973000 0.507608206800 -0.536548069500 0.847619826200 0.472319101700 0.746641212400 0.768725285200 - 0.181513540673 0.307053614900 0.419230078700 0.259546805900 0.249563613200 0.786543640200 0.204233835000 0.204745694800 -0.120502819400 0.173138012700 - 0.070570776865 0.001592872500 0.359607313200 -0.378802711500 0.025974500500 0.740434318200 -0.341040490700 -0.019952573900 -0.158216979000 0.060850854200 - S FULL-MOLOPT-GTH - 6 - 2 0 3 1 1 1 1 1 - 3.817590656735 1.000000000000 1.000000000000 1.000000000000 1.000000000000 - 2 0 3 1 1 1 1 1 - 2.362751931093 1.000000000000 1.000000000000 1.000000000000 1.000000000000 - 2 0 3 1 1 1 1 1 - 0.861004180298 1.000000000000 1.000000000000 1.000000000000 1.000000000000 - 2 0 3 1 1 1 1 1 - 0.417524512433 1.000000000000 1.000000000000 1.000000000000 1.000000000000 - 2 0 3 1 1 1 1 1 - 0.181513540673 1.000000000000 1.000000000000 1.000000000000 1.000000000000 - 2 0 3 1 1 1 1 1 - 0.070570776865 1.000000000000 1.000000000000 1.000000000000 1.000000000000 - Cl SZV-MOLOPT-GTH - 1 - 2 0 1 6 1 1 - 4.577034194110 0.065051807700 -0.018555371400 - 2.685006367322 -0.363216561500 -0.038757218600 - 1.107869270111 -0.013978112200 0.165913669300 - 0.515012065056 0.656897397000 0.409671142600 - 0.225105420962 0.492961793600 0.367216031300 - 0.089684813445 0.053468914400 0.129741292500 - Cl DZVP-MOLOPT-GTH - 1 - 2 0 2 6 2 2 1 - 4.577034194110 0.065051807700 -0.056917463100 -0.018555371400 0.004980719100 0.008255008600 - 2.685006367322 -0.363216561500 0.289383593800 -0.038757218600 0.062414668400 0.112659622200 - 1.107869270111 -0.013978112200 0.170470730200 0.165913669300 -0.069602677800 0.303640572700 - 0.515012065056 0.656897397000 -0.631234162900 0.409671142600 -0.435899779400 0.542588312000 - 0.225105420962 0.492961793600 0.132599834000 0.367216031300 0.798386816000 0.275653471800 - 0.089684813445 0.053468914400 0.558743621800 0.129741292500 1.105427347200 -0.001399665300 - Cl TZVP-MOLOPT-GTH - 1 - 2 0 2 6 3 3 1 - 4.577034194110 0.065051807700 -0.056917463100 -0.222676105800 -0.018555371400 0.004980719100 0.014188226800 0.008255008600 - 2.685006367322 -0.363216561500 0.289383593800 0.906226330700 -0.038757218600 0.062414668400 0.099373116400 0.112659622200 - 1.107869270111 -0.013978112200 0.170470730200 0.240057556900 0.165913669300 -0.069602677800 -0.139583547500 0.303640572700 - 0.515012065056 0.656897397000 -0.631234162900 -0.584789043400 0.409671142600 -0.435899779400 -0.452556047700 0.542588312000 - 0.225105420962 0.492961793600 0.132599834000 0.113336595400 0.367216031300 0.798386816000 0.872967525000 0.275653471800 - 0.089684813445 0.053468914400 0.558743621800 -0.074517779100 0.129741292500 1.105427347200 -0.464881530900 -0.001399665300 - Cl TZV2P-MOLOPT-GTH - 1 - 2 0 2 6 3 3 2 - 4.577034194110 0.065051807700 -0.056917463100 -0.222676105800 -0.018555371400 0.004980719100 0.014188226800 0.008255008600 -0.023981761800 - 2.685006367322 -0.363216561500 0.289383593800 0.906226330700 -0.038757218600 0.062414668400 0.099373116400 0.112659622200 0.022760737200 - 1.107869270111 -0.013978112200 0.170470730200 0.240057556900 0.165913669300 -0.069602677800 -0.139583547500 0.303640572700 -0.255872922500 - 0.515012065056 0.656897397000 -0.631234162900 -0.584789043400 0.409671142600 -0.435899779400 -0.452556047700 0.542588312000 0.152366447500 - 0.225105420962 0.492961793600 0.132599834000 0.113336595400 0.367216031300 0.798386816000 0.872967525000 0.275653471800 0.683411212900 - 0.089684813445 0.053468914400 0.558743621800 -0.074517779100 0.129741292500 1.105427347200 -0.464881530900 -0.001399665300 -0.558926647700 - Cl TZV2PX-MOLOPT-GTH - 1 - 2 0 3 6 3 3 2 1 - 4.577034194110 0.065051807700 -0.056917463100 -0.222676105800 -0.018555371400 0.004980719100 0.014188226800 0.008255008600 -0.023981761800 0.012967367100 - 2.685006367322 -0.363216561500 0.289383593800 0.906226330700 -0.038757218600 0.062414668400 0.099373116400 0.112659622200 0.022760737200 0.024412096700 - 1.107869270111 -0.013978112200 0.170470730200 0.240057556900 0.165913669300 -0.069602677800 -0.139583547500 0.303640572700 -0.255872922500 0.393536985500 - 0.515012065056 0.656897397000 -0.631234162900 -0.584789043400 0.409671142600 -0.435899779400 -0.452556047700 0.542588312000 0.152366447500 0.715552544800 - 0.225105420962 0.492961793600 0.132599834000 0.113336595400 0.367216031300 0.798386816000 0.872967525000 0.275653471800 0.683411212900 0.342440527400 - 0.089684813445 0.053468914400 0.558743621800 -0.074517779100 0.129741292500 1.105427347200 -0.464881530900 -0.001399665300 -0.558926647700 -0.147002819200 - Cl FULL-MOLOPT-GTH - 6 - 2 0 3 1 1 1 1 1 - 4.577034194110 1.000000000000 1.000000000000 1.000000000000 1.000000000000 - 2 0 3 1 1 1 1 1 - 2.685006367322 1.000000000000 1.000000000000 1.000000000000 1.000000000000 - 2 0 3 1 1 1 1 1 - 1.107869270111 1.000000000000 1.000000000000 1.000000000000 1.000000000000 - 2 0 3 1 1 1 1 1 - 0.515012065056 1.000000000000 1.000000000000 1.000000000000 1.000000000000 - 2 0 3 1 1 1 1 1 - 0.225105420962 1.000000000000 1.000000000000 1.000000000000 1.000000000000 - 2 0 3 1 1 1 1 1 - 0.089684813445 1.000000000000 1.000000000000 1.000000000000 1.000000000000 -# -# -# Shorter Range molecularly optimized basis sets (See intro) -# -# - H SZV-MOLOPT-SR-GTH - 1 - 2 0 0 5 1 - 10.068468228533 -0.033917444900 - 2.680222868089 -0.122202212100 - 0.791501539122 -0.443818861200 - 0.239116150487 -0.453182186600 - 0.082193184441 -0.131612861500 - H DZVP-MOLOPT-SR-GTH - 1 - 2 0 1 5 2 1 - 10.068468228533 -0.033917444900 0.059193775500 0.009905134400 - 2.680222868089 -0.122202212100 0.843318328900 0.122449566500 - 0.791501539122 -0.443818861200 -1.155707115500 0.477183240900 - 0.239116150487 -0.453182186600 0.049479621200 0.547919678200 - 0.082193184441 -0.131612861500 0.522708738000 0.869031854000 - C SZV-MOLOPT-SR-GTH - 1 - 2 0 1 5 1 1 - 5.605330751705 0.111532881900 -0.064868978500 - 2.113016390533 0.153142194100 -0.200470255700 - 0.769911454810 -0.321396879400 -0.413141730100 - 0.348157086385 -0.610926421600 -0.415337139200 - 0.128212254710 -0.133990862800 -0.288527673600 - C DZVP-MOLOPT-SR-GTH - 1 - 2 0 2 5 2 2 1 - 5.605330751705 0.111532881900 0.466507483200 -0.064868978500 -0.055475693400 0.029952774600 - 2.113016390533 0.153142194100 0.144113212800 -0.200470255700 -0.216165175200 0.070784458800 - 0.769911454810 -0.321396879400 0.029364880900 -0.413141730100 -0.436624272300 0.674601058600 - 0.348157086385 -0.610926421600 0.929470388400 -0.415337139200 0.784000698400 0.173652061800 - 0.128212254710 -0.133990862800 1.066914331200 -0.288527673600 0.987908135000 1.036317024700 - N SZV-MOLOPT-SR-GTH - 1 - 2 0 1 5 1 1 - 7.341988051825 0.113789156500 -0.053744330400 - 2.542637110957 0.097294516500 -0.165752516200 - 0.888574967229 -0.445077422600 -0.317365165600 - 0.333802200435 -0.584142233900 -0.312039675200 - 0.112012109029 -0.139562383500 -0.117936008100 - N DZVP-MOLOPT-SR-GTH - 1 - 2 0 2 5 2 2 1 - 7.341988051825 0.113789156500 0.077765588400 -0.053744330400 -0.007627243700 0.033688455200 - 2.542637110957 0.097294516500 0.108655219900 -0.165752516200 0.015163333100 0.109813343200 - 0.888574967229 -0.445077422600 -0.374125427100 -0.317365165600 -0.129388247500 0.856542971300 - 0.333802200435 -0.584142233900 0.024021712400 -0.312039675200 0.554905847400 0.509681657500 - 0.112012109029 -0.139562383500 0.979415132500 -0.117936008100 1.001020469600 0.047030652200 - O SZV-MOLOPT-SR-GTH - 1 - 2 0 1 5 1 1 - 10.389228018317 0.126240722900 -0.061302037200 - 3.849621072005 0.139933704300 -0.190087511700 - 1.388401188741 -0.434348231700 -0.377726982800 - 0.496955043655 -0.852791790900 -0.454266086000 - 0.162491615040 -0.242351537800 -0.257388983000 - O DZVP-MOLOPT-SR-GTH - 1 - 2 0 2 5 2 2 1 - 10.389228018317 0.126240722900 0.069215797900 -0.061302037200 -0.026862701100 0.029845227500 - 3.849621072005 0.139933704300 0.115634538900 -0.190087511700 -0.006283021000 0.060939733900 - 1.388401188741 -0.434348231700 -0.322839719400 -0.377726982800 -0.224839187800 0.732321580100 - 0.496955043655 -0.852791790900 -0.095944016600 -0.454266086000 0.380324658600 0.893564918400 - 0.162491615040 -0.242351537800 1.102830348700 -0.257388983000 1.054102919900 0.152954188700 - F SZV-MOLOPT-SR-GTH - 1 - 2 0 1 5 1 1 - 13.701520668842 0.112227293400 -0.076186490700 - 5.098268930397 0.138913509400 -0.239982004100 - 1.837941323644 -0.418624975600 -0.481912435400 - 0.631758758967 -0.781149500600 -0.576092640600 - 0.202026732748 -0.233361053400 -0.325681090200 - F DZVP-MOLOPT-SR-GTH - 1 - 2 0 2 5 2 2 1 - 13.701520668842 0.112227293400 0.097208978300 -0.076186490700 -0.065073103800 0.014975910100 - 5.098268930397 0.138913509400 0.102876192000 -0.239982004100 -0.178954386700 0.056540852300 - 1.837941323644 -0.418624975600 -0.261194711300 -0.481912435400 -0.432978808900 0.421555957700 - 0.631758758967 -0.781149500600 -0.613877500700 -0.576092640600 -0.420393726200 1.040368501100 - 0.202026732748 -0.233361053400 0.913930794200 -0.325681090200 1.087532785600 -0.115372011600 - Si SZV-MOLOPT-SR-GTH - 1 - 2 0 1 4 1 1 - 1.256767641387 0.227718466600 0.067776267500 - 0.506394122478 -0.024323599300 -0.213716770200 - 0.238883845662 -0.558639778900 -0.409893726600 - 0.087336883836 -0.207272502200 -0.353922302700 - Si DZVP-MOLOPT-SR-GTH - 1 - 2 0 2 4 2 2 1 - 1.256767641387 0.227718466600 -1.025748084300 0.067776267500 0.099785628800 0.159026680300 - 0.506394122478 -0.024323599300 0.694283033300 -0.213716770200 -0.411985229800 0.392330436800 - 0.238883845662 -0.558639778900 0.058162561600 -0.409893726600 -0.057183126300 0.393085151800 - 0.087336883836 -0.207272502200 -0.258181009000 -0.353922302700 0.700307869400 0.550337119000 - P SZV-MOLOPT-SR-GTH - 1 - 2 0 1 4 1 1 - 1.631862170786 0.335074115300 0.123299547600 - 0.708432685319 -0.023088252600 -0.351511376700 - 0.284968483654 -0.973819129700 -0.806870557100 - 0.098011823689 -0.292906884000 -0.517933891800 - P DZVP-MOLOPT-SR-GTH - 1 - 2 0 2 4 2 2 1 - 1.631862170786 0.335074115300 0.341512748800 0.123299547600 0.134459618400 0.174671506000 - 0.708432685319 -0.023088252600 0.008045537600 -0.351511376700 -0.389557392400 0.503029215100 - 0.284968483654 -0.973819129700 -0.851246931200 -0.806870557100 -0.138884374300 0.699184423900 - 0.098011823689 -0.292906884000 1.328906840600 -0.517933891800 1.062071606300 0.407460906200 - S SZV-MOLOPT-SR-GTH - 1 - 2 0 1 4 1 1 - 2.215854692813 0.170962878400 0.092191824200 - 1.131470525271 0.127069405600 -0.162197093800 - 0.410168143974 -0.733925381700 -0.605594737600 - 0.140587330023 -0.176971633900 -0.213309789800 - S DZVP-MOLOPT-SR-GTH - 1 - 2 0 2 4 2 2 1 - 2.215854692813 0.170962878400 -0.080726543800 0.092191824200 0.057845138800 0.113762894700 - 1.131470525271 0.127069405600 -0.209877313900 -0.162197093800 -0.094737441500 0.350414093700 - 0.410168143974 -0.733925381700 0.683497090800 -0.605594737600 -0.369172638100 0.866785684700 - 0.140587330023 -0.176971633900 -0.625512739500 -0.213309789800 1.155699504700 0.217880463100 - Cl SZV-MOLOPT-SR-GTH - 1 - 2 0 1 4 1 1 - 2.379078117601 0.349064979100 0.116462270400 - 1.470718465013 0.023265903500 -0.193945393700 - 0.461213474057 -1.015492630400 -0.463529682400 - 0.150014717415 -0.402599991500 -0.299834714700 - Cl DZVP-MOLOPT-SR-GTH - 1 - 2 0 2 4 2 2 1 - 2.379078117601 0.349064979100 0.153138206200 0.116462270400 0.160067891900 0.074898027900 - 1.470718465013 0.023265903500 0.170051509900 -0.193945393700 -0.212781225800 0.303856570000 - 0.461213474057 -1.015492630400 -0.702516267300 -0.463529682400 -0.439023237200 0.766878436800 - 0.150014717415 -0.402599991500 0.681437336600 -0.299834714700 1.036634179400 0.154947398700 diff --git a/tests/TAMC/regtest/POTENTIAL b/tests/TAMC/regtest/POTENTIAL deleted file mode 100755 index 51426558e0..0000000000 --- a/tests/TAMC/regtest/POTENTIAL +++ /dev/null @@ -1,2379 +0,0 @@ -################################################################################ -# -# Potential data base file for CP2K (Quickstep) -# -# History: - Creation (12.12.1999, Matthias Krack) -# - Electronic configurations added (11.05.2000,MK) -# - GTH-PP for first-row transition metal added (18.03.2003,MK) -# - Automatic update (16.12.2003,MK) -# -################################################################################ -# -# Pseudopotentials of Goedecker, Teter and Hutter (GTH) -# ----------------------------------------------------- -# -# Literature: - S. Goedecker, M. Teter, and J. Hutter, -# Phys. Rev. B 54, 1703 (1996). -# - C. Hartwigsen, S. Goedecker, and J. Hutter, -# Phys. Rev. B 58, 3641 (1998). -# -# GTH-potential format: -# -# Element symbol Name of the potential Alias names -# n_elec(s) n_elec(p) n_elec(d) ... -# r_loc nexp_ppl cexp_ppl(1) ... cexp_ppl(nexp_ppl) -# nprj -# r(1) nprj_ppnl(1) ((hprj_ppnl(1,i,j),j=i,nprj_ppnl(1)),i=1,nprj_ppnl(1)) -# r(2) nprj_ppnl(2) ((hprj_ppnl(2,i,j),j=i,nprj_ppnl(2)),i=1,nprj_ppnl(2)) -# . . . -# . . . -# . . . -# r(nprj) nprj_ppnl(nprj) ((hprj_ppnl(nprj,i,j),j=i,nprj_ppnl(nprj)), -# i=1,nprj_ppnl(nprj)) -# -# n_elec : Number of electrons for each angular momentum quantum number -# (electronic configuration -> s p d ...) -# r_loc : Radius for the local part defined by the Gaussian function -# exponent alpha_erf -# nexp_ppl : Number of the local pseudopotential functions -# cexp_ppl : Coefficients of the local pseudopotential functions -# nprj : Number of the non-local projectors => nprj = SIZE(nprj_ppnl(:)) -# r : Radius of the non-local part for angular momentum quantum number l -# defined by the Gaussian function exponents alpha_prj_ppnl -# nprj_ppnl: Number of the non-local projectors for the angular momentum -# quantum number l -# hprj_ppnl: Coefficients of the non-local projector functions -# -################################################################################ -# -# Allelectron (full nuclear potential definitions in the GTH-format) -# -################################################################################ -# -H ALLELECTRON ALL - 1 0 0 - 0.20000000 0 -# -He ALLELECTRON ALL - 2 0 0 - 0.20000000 0 -# -Li ALLELECTRON ALL - 3 0 0 - 0.40000000 0 -# -Be ALLELECTRON ALL - 4 0 0 - 0.32500000 0 -# -B ALLELECTRON ALL - 4 1 0 - 0.43392956 0 -# -C ALLELECTRON ALL - 4 2 0 - 0.34883045 0 -# -N ALLELECTRON ALL - 4 3 0 - 0.28917923 0 -# -O ALLELECTRON ALL - 4 4 0 - 0.24762086 0 -# -F ALLELECTRON ALL - 4 5 0 - 0.21852465 0 -# -Ne ALLELECTRON ALL - 4 6 0 - 0.19000000 0 -# -Na ALLELECTRON ALL - 5 6 0 - 0.24631780 0 -# -Mg ALLELECTRON ALL - 6 6 0 - 0.21094954 0 -# -Al ALLELECTRON ALL - 6 7 0 - 0.45000000 0 -# -Si ALLELECTRON ALL - 6 8 0 - 0.44000000 0 -# -P ALLELECTRON ALL - 6 9 0 - 0.43000000 0 -# -S ALLELECTRON ALL - 6 10 0 - 0.42000000 0 -# -Cl ALLELECTRON ALL - 6 11 0 - 0.41000000 0 -# -Ar ALLELECTRON ALL - 6 12 0 - 0.40000000 0 -# -K ALLELECTRON ALL - 7 12 0 - 0.40000000 0 -# -Ca ALLELECTRON ALL - 8 12 0 - 0.39000000 -# -Sc ALLELECTRON ALL - 8 12 1 - 0.38500000 -# -Ti ALLELECTRON ALL - 8 12 2 - 0.3800000 -# -V ALLELECTRON ALL - 8 12 3 - 0.37500000 -# -Cr ALLELECTRON ALL - 8 12 4 - 0.37000000 -# -Mn ALLELECTRON ALL - 8 12 5 - 0.36500000 -# -Fe ALLELECTRON ALL - 8 12 6 - 0.36000000 -# -Co ALLELECTRON ALL - 8 12 7 - 0.35500000 -# -Ni ALLELECTRON ALL - 8 12 8 - 0.35000000 -# -Cu ALLELECTRON ALL - 8 12 9 - 0.53000000 -# -Zn ALLELECTRON ALL - 8 12 10 - 0.34000000 -# -Ga ALLELECTRON ALL - 8 13 10 - 0.49000000 -# -Ge ALLELECTRON ALL - 8 14 10 - 0.54000000 -# -As ALLELECTRON ALL - 8 15 10 - 0.52000000 -# -Se ALLELECTRON ALL - 8 16 10 - 0.51000000 -# -Br ALLELECTRON ALL - 8 17 10 - 0.50000000 -# -Kr ALLELECTRON ALL - 8 18 10 - 0.50000000 -################################################################################ -# -# Pseudopotentials of Goedecker, Teter and Hutter (GTH) -# optimized for the exchange-correlation functional -# PADE, which is the default for LDA. -# -################################################################################ -# -# BLYP functional -# -################################################################################ -# -H GTH-BLYP-q1 - 1 - 0.20000000 2 -4.19596147 0.73049821 - 0 -# -He GTH-BLYP-q2 - 2 - 0.20000000 2 -9.14737128 1.71197792 - 0 -# -Li GTH-BLYP-q3 - 3 - 0.40000000 4 -14.11679756 9.67724760 -1.79886461 0.08624957 - 0 -# -Be GTH-BLYP-q4 - 4 - 0.32500000 4 -24.08977105 17.30275720 -3.34561015 0.16601474 - 0 -# -B GTH-BLYP-q3 - 2 1 - 0.42407181 2 -6.10890761 0.98586957 - 2 - 0.37086003 1 6.34339578 - 0.34936716 0 -# -C GTH-BLYP-q4 - 2 2 - 0.33806609 2 -9.13626871 1.42925956 - 2 - 0.30232223 1 9.66551228 - 0.28637912 0 -# -N GTH-BLYP-q5 - 2 3 - 0.28287094 2 -12.73646720 1.95107926 - 2 - 0.25523449 1 13.67893172 - 0.24313253 0 -# -O GTH-BLYP-q6 - 2 4 - 0.24342026 2 -16.99189235 2.56614206 - 2 - 0.22083140 1 18.38885102 - 0.21720070 0 -# -F GTH-BLYP-q7 - 2 5 - 0.21384014 2 -21.90241518 3.27597572 - 2 - 0.19459028 1 23.79658295 - 0.18786326 0 -# -Ne GTH-BLYP-q8 - 2 6 - 0.19000000 2 -28.61959769 4.15549516 - 2 - 0.17823784 2 27.95784886 0.83365601 - -1.07624528 - 0.15276372 1 0.33116999 -# -Na GTH-BLYP-q9 - 3 6 - 0.23396502 2 -2.68948346 -0.50947769 - 2 - 0.14977690 1 32.85715860 - 0.12319901 1 -13.99900802 -# -Mg GTH-BLYP-q10 - 4 6 - 0.20098403 2 -19.33029317 2.86005812 - 2 - 0.14107967 1 40.67473040 - 0.10456134 1 -10.73617094 -# -Al GTH-BLYP-q3 - 2 1 - 0.45000000 1 -7.66683204 - 2 - 0.49773601 2 6.46303151 -1.58386957 - 2.04476682 - 0.56545785 1 1.81826715 -# -Si GTH-BLYP-q4 - 2 2 - 0.44000000 1 -6.25958674 - 2 - 0.44465247 2 8.31460936 -2.33277947 - 3.01160535 - 0.50279207 1 2.33241791 -# -P GTH-BLYP-q5 - 2 3 - 0.43000000 1 -5.92953335 - 2 - 0.40286945 2 10.41483915 -3.13168757 - 4.04299126 - 0.45245811 1 2.95358263 -# -S GTH-BLYP-q6 - 2 4 - 0.42000000 1 -5.98880045 - 2 - 0.36973266 2 12.55648450 -3.91290459 - 5.05153810 - 0.41287571 1 3.58772114 -# -Cl GTH-BLYP-q7 - 2 5 - 0.41000000 1 -6.35705212 - 2 - 0.34311864 2 14.68134781 -4.64034312 - 5.99065720 - 0.38113517 1 4.22292428 -# -Ar GTH-BLYP-q8 - 2 6 - 0.40000000 1 -7.10000000 - 2 - 0.32154985 2 16.80099893 -5.32871056 - 6.87933576 - 0.35544413 1 4.87719604 -# -Ca GTH-BLYP-q10 - 4 6 - 0.39000000 2 -4.03561119 -1.61257448 - 3 - 0.28936507 2 20.42566030 -7.23674813 - 9.34260166 - 0.31177925 2 7.53169389 -2.08537690 - 2.46745122 - 0.69141876 1 0.05522276 -# -Ti GTH-BLYP-q12 - 4 6 2 - 0.38000000 2 8.71144218 -0.70028677 - 3 - 0.33777078 2 2.57526386 3.69297065 - -4.76760461 - 0.24253135 2 -4.63054123 8.87087501 - -10.49616087 - 0.24331694 1 -9.40665268 -# -V GTH-BLYP-q13 - 4 6 3 - 0.37500000 2 7.09567441 -0.32225919 - 3 - 0.32984260 2 1.99203993 4.73916314 - -6.11823331 - 0.24621323 2 -5.54974480 8.76420181 - -10.36994343 - 0.24115328 1 -9.44436162 -# -Cr GTH-BLYP-q14 - 3 6 5 - 0.37000000 2 5.81498098 -0.67571792 - 3 - 0.31671447 2 2.60698311 5.06715750 - -6.54167220 - 0.23961308 2 -4.66668172 7.57290229 - -8.96037883 - 0.22092939 1 -11.18989241 -# -Mn GTH-BLYP-q15 - 4 6 5 - 0.36500000 2 6.17870291 -0.44450988 - 3 - 0.29784355 2 1.69433567 6.39053422 - -8.25014420 - 0.24582549 2 -6.53742440 7.84591162 - -9.28340782 - 0.22244655 1 -11.66961579 -# -Fe GTH-BLYP-q16 - 4 6 6 - 0.36000000 2 7.01102510 -0.22274667 - 3 - 0.27620533 2 0.61149598 7.99235733 - -10.31808895 - 0.24713005 2 -8.71055592 8.68416924 - -10.27524761 - 0.22353398 1 -12.41150401 -# -Co GTH-BLYP-q17 - 4 6 7 - 0.35500000 2 3.43297847 0.61491331 - 3 - 0.27555403 2 0.19362864 9.18128009 - -11.85298162 - 0.24312795 2 -8.92204873 9.23263048 - -10.92419570 - 0.22362456 1 -11.75878279 -# -Ni GTH-BLYP-q18 - 4 6 8 - 0.35000000 2 4.07602942 0.23312841 - 3 - 0.25714683 2 0.09878517 10.14864210 - -13.10184061 - 0.24975271 2 -8.34861501 7.26677121 - -8.59815964 - 0.21247761 1 -13.67293293 -# -Cu GTH-BLYP-q11 - 1 0 10 - 0.53000000 0 - 3 - 0.43078178 3 10.29852604 -6.05837033 1.70054574 - 10.58726032 -4.39079021 - 3.48508169 - 0.55080544 2 2.74458701 -0.86295510 - 1.02106225 - 0.26558610 1 -12.66158247 -# -Zn GTH-BLYP-q12 - 2 0 10 - 0.51000000 0 - 3 - 0.39855016 3 11.95945993 -8.66522085 2.80807710 - 15.75408976 -7.25042390 - 5.75484556 - 0.54556247 2 2.51050004 -0.44032483 - 0.52099937 - 0.25168465 1 -14.32309848 -# -Ge GTH-BLYP-q4 - 2 2 - 0.54000000 0 - 3 - 0.42737427 3 7.55651469 -0.07090242 -1.72596317 - -2.71574467 4.45641774 - -3.53717192 - 0.57489897 2 0.80056266 0.71307408 - -0.84372063 - 0.78547258 1 0.21870790 -# -Br GTH-BLYP-q7 - 2 5 - 0.50000000 0 - 3 - 0.43612268 3 6.23128313 0.21889262 -1.12467641 - -2.11187548 2.90390201 - -2.30490077 - 0.45379296 2 2.46574310 0.49636818 - -0.58731075 - 0.53315603 1 0.74724056 -# -Zr GTH-BLYP-q12 - 4 6 2 - 0.47000000 2 7.68287419 -1.83482397 - 3 - 0.26098833 2 22.58608773 -8.39346102 - 10.83591158 - 0.28950143 2 8.50003567 -5.29014739 - 6.25938680 - 0.57680902 2 0.04082300 0.26426022 - -0.29964293 -# -I GTH-BLYP-q7 - 2 5 - 0.56000000 1 13.73638610 - 3 - 0.58939001 3 0.21393489 0.88456526 -0.02067022 - -1.17558896 0.05337028 - -0.04236135 - 0.54232717 2 0.28721066 0.46932671 - -0.55531485 - 0.77040506 1 0.30709615 -# -Ba GTH-BLYP-q10 - 4 6 - 0.54000000 2 24.53545105 -2.47807384 - 4 - 0.48569784 2 0.09387924 1.15171729 - -1.48686063 - 0.39622579 2 0.84537359 -1.74106987 - 2.06006165 - 0.66014281 1 0.42755776 - 0.30049122 1 -19.65179380 -# -Ba GTH-BLYP-q2 - 2 - 1.20000000 0 - 3 - 1.03638675 3 1.42164527 -0.44534139 -0.07451309 - 0.45373771 0.19239197 - -0.15270639 - 1.25440147 2 0.73041014 -0.29211206 - 0.34563165 - 0.87881774 1 -0.85472852 -# -W GTH-BLYP-q14 - 4 6 4 - 0.54000000 2 6.68380890 -0.31709158 - 3 - 0.39238521 3 -1.92936041 4.30955402 2.23540296 - -1.92772713 -5.77178561 - 4.58121281 - 0.39242369 2 -5.22265341 6.11414396 - -7.23435270 - 0.37281208 2 -6.46250589 7.70934709 - -8.74157793 -# -################################################################################ -# -# BP functional -# -################################################################################ -# -H GTH-BP-q1 - 1 - 0.20000000 2 -4.18576872 0.72693955 - 0 -# -He GTH-BP-q2 - 2 - 0.20000000 2 -9.13007508 1.70547521 - 0 -# -Li GTH-BP-q3 - 3 - 0.40000000 4 -14.06056862 9.58589939 -1.77248513 0.08455183 - 0 -# -Be GTH-BP-q4 - 4 - 0.32500000 4 -24.05179710 17.25001598 -3.33397632 0.16556913 - 0 -# -B GTH-BP-q3 - 2 1 - 0.41689069 2 -5.92229378 0.92456157 - 2 - 0.37107711 1 6.29599634 - 0.35853552 0 -# -C GTH-BP-q4 - 2 2 - 0.33679692 2 -8.86848685 1.35447596 - 2 - 0.30241022 1 9.62271161 - 0.28961690 0 -# -N GTH-BP-q5 - 2 3 - 0.28309178 2 -12.45088915 1.87519554 - 2 - 0.25528977 1 13.63656889 - 0.24443710 0 -# -O GTH-BP-q6 - 2 4 - 0.24401839 2 -16.70590802 2.49292672 - 2 - 0.22086487 1 18.34759371 - 0.21290362 0 -# -F GTH-BP-q7 - 2 5 - 0.21448854 2 -21.61832219 3.20543202 - 2 - 0.19461036 1 23.75712327 - 0.18640875 0 -# -Ne GTH-BP-q8 - 2 6 - 0.19000000 2 -27.05603079 4.33563519 - 2 - 0.17609718 2 28.15075707 0.83365601 - -1.07624528 - 0.19349680 1 -0.24066336 -# -Na GTH-BP-q1 - 1 - 0.75473588 1 -2.13985326 - 2 - 0.72207334 2 2.08932802 -0.33891173 - 0.43753317 - 0.87531990 1 0.49722485 -# -Na GTH-BP-q9 - 3 6 - 0.21033221 2 1.69258850 0.50357981 - 2 - 0.13173054 1 40.12933608 - 0.14067337 1 -12.69190352 -# -Mg GTH-BP-q10 - 4 6 - 0.20344528 2 -19.14863290 2.82311627 - 2 - 0.14101308 1 40.61528144 - 0.10485644 1 -10.81236006 -# -Al GTH-BP-q3 - 2 1 - 0.45000000 1 -7.51792352 - 2 - 0.48626591 2 6.97775636 -1.91568248 - 2.47313545 - 0.56192765 1 1.85584177 -# -Si GTH-BP-q4 - 2 2 - 0.44000000 1 -6.31784112 - 2 - 0.43603553 2 8.90462481 -2.69406309 - 3.47802049 - 0.49841919 1 2.41937486 -# -P GTH-BP-q5 - 2 3 - 0.43000000 1 -5.89229627 - 2 - 0.39681575 2 10.93288778 -3.45803253 - 4.46430080 - 0.44912129 1 3.03004831 -# -S GTH-BP-q6 - 2 4 - 0.42000000 1 -6.03304243 - 2 - 0.36545997 2 13.05126503 -4.21706733 - 5.44421051 - 0.41024550 1 3.67822896 -# -Cl GTH-BP-q7 - 2 5 - 0.41000000 1 -6.39460178 - 2 - 0.34001772 2 15.11347341 -4.90811514 - 6.33634940 - 0.37914105 1 4.30633607 -# -Ar GTH-BP-q8 - 2 6 - 0.40000000 1 -7.10000000 - 2 - 0.31922565 2 17.15805529 -5.55332249 - 7.16930851 - 0.35391145 1 4.94347383 -# -Ca GTH-BP-q10 - 4 6 - 0.39000000 2 -5.15066460 -1.27635919 - 3 - 0.29180561 2 20.37501847 -6.39225402 - 8.25236446 - 0.30585091 2 8.08679088 -2.35194765 - 2.78286198 - 0.69084590 1 0.05057463 -# -Sc GTH-BP-q11 - 4 6 1 - 0.38500000 2 8.15113811 -0.54578786 - 3 - 0.36408582 2 2.63374349 3.01189542 - -3.88834027 - 0.24337293 2 -2.59643301 7.97785435 - -9.43952457 - 0.25316272 1 -8.16168667 -# -Ti GTH-BP-q12 - 4 6 2 - 0.38000000 2 8.75240544 -0.72051287 - 3 - 0.33725619 2 2.57793688 3.67192953 - -4.74044064 - 0.24244686 2 -4.63571761 8.84700754 - -10.46792049 - 0.24327738 1 -9.40815808 -# -V GTH-BP-q13 - 4 6 3 - 0.37500000 2 7.15179161 -0.34356487 - 3 - 0.32978741 2 1.96706044 4.72624160 - -6.10155167 - 0.24617385 2 -5.58236403 8.79691014 - -10.40864444 - 0.24115908 1 -9.44742960 -# -Cr GTH-BP-q14 - 3 6 5 - 0.37000000 2 5.65864275 -0.68098927 - 3 - 0.31450745 2 2.82535174 5.00194988 - -6.45748952 - 0.24079099 2 -4.43722064 7.25268232 - -8.58148945 - 0.22035720 1 -11.18549799 -# -Mn GTH-BP-q15 - 4 6 5 - 0.36500000 2 6.08697327 -0.45767881 - 3 - 0.29664936 2 1.82641604 6.37301365 - -8.22752524 - 0.24691092 2 -6.51555304 7.91051030 - -9.35984201 - 0.22235797 1 -11.61828411 -# -Fe GTH-BP-q16 - 4 6 6 - 0.36000000 2 6.76627078 -0.22960467 - 3 - 0.27801949 2 0.64092335 7.90310889 - -10.20286971 - 0.25211093 2 -7.91342590 7.66613465 - -9.07069285 - 0.22286543 1 -12.38774903 -# -Co GTH-BP-q17 - 4 6 7 - 0.35500000 2 3.11870813 0.60978675 - 3 - 0.27344715 2 0.60869990 9.05959793 - -11.69589063 - 0.24486484 2 -8.73194160 9.19441838 - -10.87898254 - 0.22321373 1 -11.65940289 -# -Ni GTH-BP-q18 - 4 6 8 - 0.35000000 2 1.98092026 0.67873534 - 3 - 0.26151729 2 0.64051423 9.97129765 - -12.87288991 - 0.22299669 2 -11.03584887 12.32415881 - -14.58214136 - 0.21531615 1 -12.60737765 -# -Cu GTH-BP-q11 - 1 0 10 - 0.53000000 0 - 3 - 0.42826021 3 9.92997278 -6.73378071 2.06123370 - 12.04587038 -5.32208253 - 4.22427205 - 0.56179993 2 2.52706517 -0.76026621 - 0.89955911 - 0.26481830 1 -12.79028986 -# -Zn GTH-BP-q12 - 2 0 10 - 0.51000000 0 - 3 - 0.39853504 3 11.71430184 -8.95271466 3.10389577 - 16.60639177 -8.01422441 - 6.36109342 - 0.54277993 2 2.59454952 -0.56410898 - 0.66746275 - 0.25119891 1 -14.42369639 -# -Zr GTH-BP-q12 - 4 6 2 - 0.47000000 2 7.71710396 -1.87349588 - 3 - 0.26012850 2 23.33316266 -8.48756302 - 10.95739674 - 0.28909449 2 8.57471102 -5.33803887 - 6.31605277 - 0.57923104 2 0.03180631 0.27415481 - -0.31086233 -# -Ru GTH-BP-q16 - 3 6 7 - 0.43000000 2 14.95348689 -0.02426473 - 3 - 0.35723814 2 -1.36117090 5.92761103 - -7.65251293 - 0.36153743 2 -4.67111662 4.55280703 - -5.38695393 - 0.47093469 2 0.51873585 -2.29176040 - 2.59861204 -# -Cs GTH-BP-q1 - 1 - 1.20000000 0 - 3 - 1.15311278 3 0.93256439 0.00814108 -0.14921814 - -0.25321342 0.38527959 - -0.30580619 - 1.29745832 2 0.63229903 -0.43114835 - 0.51014161 - 1.01147944 1 -0.69777439 -# -Cs GTH-BP-q9 - 3 6 - 0.54000000 2 33.18925821 -2.80669630 - 4 - 0.44888547 2 -3.15382781 3.31288554 - -4.27691685 - 0.36087547 2 -5.24766705 3.25354825 - -3.84965020 - 0.76171895 1 0.18517971 - 0.33862935 1 -16.82118432 -# -################################################################################ -# -# HCTH120 functional -# -################################################################################ -# -H GTH-HCTH120-q1 - 1 - 0.20000000 2 -4.17956174 0.72571934 - 0 -# -O GTH-HCTH120-q6 - 2 4 - 0.24476117 2 -16.35853832 2.42680904 - 2 - 0.22092765 1 18.29885210 - 0.21259318 0 -# -F GTH-HCTH120-q7 - 2 5 - 0.21555878 2 -21.21402136 3.11524496 - 2 - 0.19472662 1 23.68789289 - 0.18667491 0 -# -Ar GTH-HCTH120-q8 - 2 6 - 0.40000000 1 -7.01660399 - 2 - 0.31726372 2 17.43470209 -5.68655497 - 7.34131090 - 0.35199759 1 4.99753699 -# -P GTH-HCTH120-q5 - 2 3 - 0.43000000 1 -5.55967117 - 2 - 0.39982658 2 10.60103244 -3.26897992 - 4.22023494 - 0.45131904 1 2.95015425 -# -################################################################################ -# -# HCTH407 functional -# -################################################################################ -# -H GTH-HCTH407-q1 - 1 - 0.20000000 2 -4.17855435 0.72595112 - 0 -# -O GTH-HCTH407-q6 - 2 4 - 0.24634413 2 -16.39807931 2.45634724 - 2 - 0.22101140 1 18.29754812 - 0.21441275 0 -# -################################################################################ -# -# PADE functional -# -################################################################################ -# -H GTH-PADE-q1 - 1 - 0.20000000 2 -4.18023680 0.72507482 - 0 -# -He GTH-PADE-q2 - 2 - 0.20000000 2 -9.11202340 1.69836797 - 0 -# -Li GTH-PADE-q1 - 1 - 0.78755305 2 -1.89261247 0.28605968 - 2 - 0.66637518 1 1.85881111 - 1.07930561 1 -0.00589504 -# -Li GTH-PADE-q3 - 3 - 0.40000000 4 -14.03486849 9.55347627 -1.76648817 0.08436998 - 0 -# -Be GTH-PADE-q2 - 2 - 0.73900865 2 -2.59295078 0.35483893 - 2 - 0.52879656 1 3.06166591 - 0.65815348 1 0.09246196 -# -Be GTH-PADE-q4 - 4 - 0.32500000 4 -24.01504092 17.20401444 -3.32639018 0.16541943 - 0 -# -B GTH-PADE-q3 - 2 1 - 0.43392956 2 -5.57864173 0.80425145 - 2 - 0.37384326 1 6.23392822 - 0.36039317 0 -# -C GTH-PADE-q4 - 2 2 - 0.34883045 2 -8.51377110 1.22843203 - 2 - 0.30455321 1 9.52284179 - 0.23267731 0 -# -N GTH-PADE-q5 - 2 3 - 0.28917923 2 -12.23481988 1.76640728 - 2 - 0.25660487 1 13.55224272 - 0.27013369 0 -# -O GTH-PADE-q6 - 2 4 - 0.24762086 2 -16.58031797 2.39570092 - 2 - 0.22178614 1 18.26691718 - 0.25682890 0 -# -F GTH-PADE-q7 - 2 5 - 0.21852465 2 -21.30736112 3.07286942 - 2 - 0.19556721 1 23.58494211 - 0.17426832 0 -# -Ne GTH-PADE-q8 - 2 6 - 0.19000000 2 -27.69285182 4.00590585 - 2 - 0.17948804 2 28.50609828 0.41682801 - -1.07624528 - 0.21491271 1 -0.00008991 -# -Na GTH-PADE-q1 - 1 - 0.88550938 1 -1.23886713 - 2 - 0.66110390 2 1.84727135 -0.22540903 - 0.58200362 - 0.85711928 1 0.47113258 -# -Na GTH-PADE-q9 - 3 6 - 0.24631780 2 -7.54559253 1.12599671 - 2 - 0.14125125 1 36.55698653 - 0.13966840 1 -10.39208332 -# -Mg GTH-PADE-q10 - 4 6 - 0.21094954 2 -19.41900751 2.87133099 - 2 - 0.14154696 1 40.31662629 - 0.10546902 1 -10.89111329 -# -Mg GTH-PADE-q2 - 2 - 0.65181169 1 -2.86429746 - 2 - 0.55647814 2 2.97095712 -0.51508390 - 1.32994091 - 0.67756881 1 1.04988101 -# -Al GTH-PADE-q3 - 2 1 - 0.45000000 1 -8.49135116 - 2 - 0.46010427 2 5.08833953 -1.03784325 - 2.67969975 - 0.53674439 1 2.19343827 -# -Si GTH-PADE-q4 - 2 2 - 0.44000000 1 -7.33610297 - 2 - 0.42273813 2 5.90692831 -1.26189397 - 3.25819622 - 0.48427842 1 2.72701346 -# -P GTH-PADE-q5 - 2 3 - 0.43000000 1 -6.65421981 - 2 - 0.38980284 2 6.84213556 -1.49369090 - 3.85669332 - 0.44079585 1 3.28260592 -# -S GTH-PADE-q6 - 2 4 - 0.42000000 1 -6.55449184 - 2 - 0.36175665 2 7.90530250 -1.73188130 - 4.47169830 - 0.40528502 1 3.86657900 -# -Cl GTH-PADE-q7 - 2 5 - 0.41000000 1 -6.86475431 - 2 - 0.33820832 2 9.06223968 -1.96193036 - 5.06568240 - 0.37613709 1 4.46587640 -# -Ar GTH-PADE-q8 - 2 6 - 0.40000000 1 -7.10000000 - 2 - 0.31738081 2 10.24948699 -2.16984522 - 5.60251627 - 0.35161921 1 4.97880101 -# -K GTH-PADE-q1 - 1 - 0.95000000 0 - 3 - 0.95536396 3 0.91461200 -0.11136800 -0.07324712 - 0.28755094 0.18912326 - -0.30022386 - 1.08641063 2 0.31546177 -0.02881727 - 0.06819409 - 0.72060608 1 -1.52951361 -# -K GTH-PADE-q9 - 3 6 - 0.40000000 2 -4.98934751 -0.75604821 - 2 - 0.29482550 2 11.23870466 -2.73733893 - 7.06777871 - 0.32235865 2 5.25670239 -0.39677748 - 0.93894690 -# -Ca GTH-PADE-q10 - 4 6 - 0.39000000 2 -4.92814602 -1.23285409 - 3 - 0.28190948 2 12.35233956 -2.96571964 - 7.65745518 - 0.31034528 2 5.72242348 -0.39028860 - 0.92359141 - 0.90433011 1 0.01680633 -# -Ca GTH-PADE-q2 - 2 - 0.80000000 0 - 3 - 0.66973721 3 1.64501442 -0.59004546 0.07221571 - 1.52349082 -0.18646017 - 0.29599634 - 0.94647402 2 0.58547894 -0.05338365 - 0.12632878 - 0.52654998 1 -3.03232095 -# -Sc GTH-PADE-q11 - 4 6 1 - 0.38500000 2 7.42503638 -0.48985155 - 3 - 0.35970653 2 6.11958455 0.99282105 - -2.56345293 - 0.24323416 2 6.37661838 2.54239924 - -6.01641469 - 0.25294463 1 -8.02089177 -# -Sc GTH-PADE-q3 - 2 0 1 - 0.75000000 0 - 3 - 0.59707941 3 1.83576833 -0.67169514 0.34607449 - 1.73430939 -0.89356049 - 1.41848330 - 0.84799438 2 0.78412669 -0.10426371 - 0.24673297 - 0.45465318 1 -3.85924078 -# -Ti GTH-PADE-q12 - 4 6 2 - 0.38000000 2 7.54878947 -0.58837666 - 3 - 0.33423466 2 6.92573970 1.21689330 - -3.14200499 - 0.24241582 2 5.07908650 2.65559321 - -6.28428053 - 0.24294750 1 -9.12589591 -# -Ti GTH-PADE-q4 - 2 0 2 - 0.72000000 0 - 3 - 0.52841076 3 1.86661330 -0.55779994 0.89250253 - 1.44023325 -2.30443161 - 3.65817177 - 0.79114554 2 0.96791577 -0.11016023 - 0.26068669 - 0.40871178 1 -4.82645635 -# -V GTH-PADE-q13 - 4 6 3 - 0.37500000 2 4.94129058 -0.09644336 - 3 - 0.32665112 2 7.65939048 1.50745391 - -3.89222925 - 0.24640748 2 4.25623049 2.51062024 - -5.94121187 - 0.24079150 1 -8.82851757 -# -V GTH-PADE-q5 - 2 0 3 - 0.69000000 0 - 3 - 0.51470421 3 2.20866978 -0.73461318 0.75055919 - 1.89676307 -1.93793550 - 3.07637723 - 0.74350381 2 1.11575121 -0.12113126 - 0.28664887 - 0.37488959 1 -5.84163317 -# -Cr GTH-PADE-q14 - 3 6 5 - 0.37000000 2 5.11336166 -0.64681932 - 3 - 0.30601140 2 8.61783515 1.60252229 - -4.13769475 - 0.24108963 2 3.16158758 2.12679104 - -5.03290619 - 0.21957702 1 -11.15786828 -# -Cr GTH-PADE-q6 - 1 0 5 - 0.66000000 0 - 3 - 0.49857767 3 2.40075556 -0.80261251 0.72025801 - 2.07233658 -1.85969818 - 2.95217934 - 0.71976824 2 1.14555658 -0.11757619 - 0.27823604 - 0.35434060 1 -6.61587832 -# -Mn GTH-PADE-q15 - 4 6 5 - 0.36500000 2 6.74868332 -0.57656900 - 3 - 0.28075266 2 9.37953150 2.15929667 - -5.57528002 - 0.25453567 2 0.37117568 1.78710271 - -4.22905690 - 0.22142210 1 -12.11538453 -# -Mn GTH-PADE-q7 - 2 0 5 - 0.64000000 0 - 3 - 0.48124608 3 2.79903057 -0.96286281 0.62594958 - 2.48610107 -1.61619487 - 2.56562982 - 0.66930432 2 1.36877564 -0.13385695 - 0.31676337 - 0.32776314 1 -7.99541785 -# -Fe GTH-PADE-q16 - 4 6 6 - 0.36000000 2 5.39250667 -0.03006638 - 3 - 0.26926810 2 10.19372276 2.64717717 - -6.83498206 - 0.24768563 2 0.14561261 2.21217195 - -5.23495429 - 0.22302105 1 -12.02694100 -# -Fe GTH-PADE-q8 - 2 0 6 - 0.61000000 0 - 3 - 0.45448201 3 3.01664046 -1.00040646 0.79478164 - 2.58303836 -2.05211737 - 3.25763534 - 0.63890282 2 1.49964199 -0.13812935 - 0.32687369 - 0.30873177 1 -9.14535371 -# -Co GTH-PADE-q17 - 4 6 7 - 0.35500000 2 3.41839094 0.48207819 - 3 - 0.25914047 2 11.19522589 3.03867482 - -7.84582466 - 0.25142451 2 -0.55146375 1.96043557 - -4.63923731 - 0.22166454 1 -12.07535366 -# -Co GTH-PADE-q9 - 2 0 7 - 0.58000000 0 - 3 - 0.44045735 3 3.33497825 -1.11276628 0.75413363 - 2.87315017 -1.94716465 - 3.09102805 - 0.61004847 2 1.63400481 -0.15047260 - 0.35608316 - 0.29166058 1 -10.35880017 -# -Ni GTH-PADE-q10 - 2 0 8 - 0.56000000 0 - 3 - 0.42539870 3 3.61965071 -1.19635099 0.74622158 - 3.08896496 -1.92673583 - 3.05859831 - 0.58408076 2 1.74222007 -0.16325873 - 0.38634067 - 0.27811348 1 -11.60842823 -# -Ni GTH-PADE-q18 - 4 6 8 - 0.35000000 2 3.61031072 0.44963832 - 3 - 0.24510489 2 12.16113071 3.51625420 - -9.07892931 - 0.23474136 2 -0.82062357 2.54774737 - -6.02907069 - 0.21494950 1 -13.39506212 -# -Cu GTH-PADE-q1 - 1 - 0.58000000 0 - 3 - 0.84328288 3 0.97578662 0.31838619 -0.03250652 - -0.82206962 0.08393146 - -0.13323707 - 1.08954266 2 0.02457986 0.10522210 - -0.24900093 - 1.29160225 1 -0.06529208 -# -Cu GTH-PADE-q11 - 1 0 10 - 0.53000000 0 - 3 - 0.42373431 3 3.88805001 -1.26901549 0.55872509 - 3.27658391 -1.44262198 - 2.29009139 - 0.57217697 2 1.75127242 -0.15844220 - 0.37494269 - 0.26614275 1 -12.67695749 -# -Zn GTH-PADE-q12 - 2 0 10 - 0.51000000 0 - 3 - 0.40086620 3 4.27870973 -1.40486350 0.69522313 - 3.62734196 -1.79505840 - 2.84956686 - 0.53961806 2 2.02388400 -0.18244417 - 0.43174171 - 0.25215059 1 -14.33836841 -# -Zn GTH-PADE-q2 - 2 - 0.57000000 0 - 3 - 0.64071219 3 2.08855724 0.08453570 -0.22965773 - -0.21827024 0.59297371 - -0.94131659 - 0.96760483 2 0.16354600 0.09596150 - -0.22708635 - 1.33035200 1 0.01048578 -# -Zn GTH-PADE-q20 - 4 6 10 - 0.34000000 2 -0.62164886 1.27422289 - 3 - 0.23892824 2 0.30844368 12.35877752 - -15.95511318 - 0.23960139 2 -9.43744220 8.39596370 - -9.93423822 - 0.20656246 1 -14.03217427 -# -Ga GTH-PADE-q13 - 3 0 10 - 0.49000000 0 - 3 - 0.38471302 3 4.83177912 -1.64143552 0.69123928 - 4.23816829 -1.78477215 - 2.83323796 - 0.58613014 2 1.94052725 0.12666261 - -0.29973843 - 0.24080302 1 -15.79567538 -# -Ga GTH-PADE-q3 - 2 1 - 0.56000000 0 - 3 - 0.61079074 3 2.36932516 0.09644314 -0.13462450 - -0.24901512 0.34759896 - -0.55179624 - 0.70459583 2 0.74630529 0.21683799 - -0.51313234 - 0.98257967 1 0.07543656 -# -Ge GTH-PADE-q4 - 2 2 - 0.54000000 0 - 3 - 0.49374254 3 3.82689099 -0.42611775 -0.32795553 - 1.10023129 0.84677753 - -1.34421765 - 0.60106438 2 1.36251781 0.26511216 - -0.62736987 - 0.78836851 1 0.19120485 -# -As GTH-PADE-q5 - 2 3 - 0.52000000 0 - 3 - 0.45640025 3 4.56076106 -0.65545935 -0.33517391 - 1.69238876 0.86541531 - -1.37380421 - 0.55056168 2 1.81224664 0.27329186 - -0.64672658 - 0.68528272 1 0.31237276 -# -Se GTH-PADE-q6 - 2 4 - 0.51000000 0 - 3 - 0.43253108 3 5.14513084 -0.79473967 -0.33405137 - 2.05200900 0.86251693 - -1.36920317 - 0.47247252 2 2.85880607 0.24960384 - -0.59067050 - 0.61342013 1 0.43482888 -# -Br GTH-PADE-q7 - 2 5 - 0.50000000 0 - 3 - 0.42820734 3 5.39883713 -0.70499608 -0.32301656 - 1.82029205 0.83402517 - -1.32397392 - 0.45532308 2 3.10882269 0.26715405 - -0.63220188 - 0.55784727 1 0.55590294 -# -Kr GTH-PADE-q8 - 2 6 - 0.50000000 0 - 3 - 0.41075893 3 5.91119429 -0.76196004 -0.35573234 - 1.96737236 0.91849694 - -1.45806869 - 0.43025641 2 3.52435692 0.29208431 - -0.69119763 - 0.51712005 1 0.62922850 -# -Rb GTH-PADE-q1 - 1 - 1.09620685 2 0.84733274 -0.74812032 - 3 - 0.95569909 3 0.88746022 -0.34976454 -0.00164684 - 0.90308815 0.00425212 - -0.00675003 - 1.15668058 2 0.46173448 -0.14203355 - 0.33611273 - 0.66432256 1 -1.36293829 -# -Rb GTH-PADE-q9 - 3 6 - 0.49000000 2 4.50415106 -0.74101810 - 3 - 0.28230077 2 9.53632920 -3.67415744 - 9.48663373 - 0.30188614 2 2.20959243 -2.31371511 - 5.47524928 - 0.51489528 1 0.44937574 -# -Sr GTH-PADE-q10 - 4 6 - 0.48000000 2 5.57145509 -1.07996304 - 3 - 0.27544056 2 9.99513531 -3.61608019 - 9.33667892 - 0.30224313 2 3.16912572 -1.71111259 - 4.04923144 - 0.50204544 1 0.43872821 -# -Sr GTH-PADE-q2 - 2 - 1.01000000 2 0.68474888 -0.06212465 - 3 - 0.83756431 3 1.20039504 -0.35889978 -0.07706135 - 0.92667525 0.19897155 - -0.31585755 - 1.17417825 2 0.43998339 -0.00771915 - 0.01826685 - 0.74317548 1 -1.38699026 -# -Y GTH-PADE-q11 - 4 6 1 - 0.47500000 2 6.89262113 -1.44841137 - 3 - 0.25929613 2 11.06849407 -4.05874563 - 10.47963616 - 0.28851147 2 3.01907548 -1.80967898 - 4.28248210 - 0.50364209 2 0.33991901 -0.00795600 - 0.01804251 -# -Y GTH-PADE-q3 - 2 0 1 - 0.90000000 1 -0.34389132 - 3 - 0.78245699 3 1.52065466 -0.57489340 -0.04611453 - 1.48436836 0.11906721 - -0.18901334 - 1.00807397 2 0.79309422 -0.05899974 - 0.13961886 - 0.65385059 2 -1.25692979 0.03323415 - -0.07536797 -# -Zr GTH-PADE-q12 - 4 6 2 - 0.47000000 2 6.34261837 -1.73217100 - 3 - 0.26250960 2 11.10177456 -3.71411720 - 9.58980939 - 0.28881376 2 3.44681955 -1.78708731 - 4.22902044 - 0.58825239 2 0.33463695 0.08621617 - -0.19551990 -# -Zr GTH-PADE-q4 - 2 0 2 - 0.75000000 1 -0.78261098 - 3 - 0.64999821 3 1.73987747 -0.92494916 0.29407499 - 2.38820846 -0.75929835 - 1.20534876 - 0.87440769 2 1.01829381 -0.22321509 - 0.52822332 - 0.63066761 2 -1.17391058 -0.09356197 - 0.21217861 -# -Nb GTH-PADE-q13 - 3 6 4 - 0.46000000 2 6.49406426 -1.83768021 - 3 - 0.24868531 2 12.40267367 -4.40226810 - 11.36660736 - 0.27339385 2 3.77628144 -2.07243755 - 4.90428236 - 0.46303255 2 0.41535030 -0.03813977 - 0.08649287 -# -Nb GTH-PADE-q5 - 1 0 4 - 0.72400000 1 4.02105754 - 3 - 0.69970828 2 1.53265135 -0.55316427 - 1.42826399 - 0.84667164 2 0.60967518 -0.25218878 - 0.59678758 - 0.51607226 2 -2.69682992 0.74741000 - -1.69496657 -# -Mo GTH-PADE-q14 - 3 6 5 - 0.45000000 2 6.28568221 -2.23304572 - 3 - 0.25315413 2 12.32297742 -3.96895187 - 10.24778966 - 0.27580605 2 4.24039118 -1.98494381 - 4.69723438 - 0.58239730 2 0.40037465 0.13423957 - -0.30442674 -# -Mo GTH-PADE-q6 - 1 0 5 - 0.69900000 1 7.99586821 - 3 - 0.67812595 2 1.28960728 -0.38656751 - 0.99811301 - 0.80077140 2 0.30141227 -0.31338933 - 0.74161451 - 0.45338393 2 -2.80970771 3.00775463 - -6.82094635 -# -Tc GTH-PADE-q15 - 3 6 6 - 0.43000001 2 14.91001129 1.04638147 - 3 - 0.36972111 2 3.91740844 2.04044213 - -5.26839892 - 0.35777235 2 -0.27000007 1.57949660 - -3.73777116 - 0.51048733 2 -1.58670910 -0.49930056 - 1.13230724 -# -Tc GTH-PADE-q7 - 1 0 6 - 0.67300000 1 13.31538067 - 3 - 0.67761188 2 0.81921767 -0.13495785 - 0.34845968 - 0.78427538 2 0.02867266 -0.27820911 - 0.65836292 - 0.51988975 2 -5.98422427 -0.31829379 - 0.72182246 -# -Ru GTH-PADE-q16 - 3 6 7 - 0.43000000 2 13.58257130 0.59622675 - 3 - 0.36408374 2 4.48063220 2.04055059 - -5.26867898 - 0.36405317 2 -0.32037214 1.29296495 - -3.05971352 - 0.49585036 2 -1.59787017 -0.51393501 - 1.16549505 -# -Ru GTH-PADE-q8 - 1 0 7 - 0.64721429 1 8.68772333 - 3 - 0.62565612 2 1.63786602 -0.51484914 - 1.32933477 - 0.74642487 2 0.63901157 -0.27483407 - 0.65037612 - 0.44035802 2 -4.88336495 1.35098513 - -3.06374629 -# -Rh GTH-PADE-q17 - 3 6 8 - 0.42000000 2 15.22501231 0.41591144 - 3 - 0.35005185 2 4.71529244 2.24847003 - -5.80552464 - 0.35025339 2 -0.50469386 1.42536937 - -3.37303956 - 0.49694980 2 -1.68559431 -0.61192128 - 1.38770701 -# -Rh GTH-PADE-q9 - 1 0 8 - 0.62142857 1 5.39796233 - 3 - 0.59807882 2 2.24211131 -0.83330982 - 2.15159669 - 0.70958567 2 1.15527830 -0.29785195 - 0.70484635 - 0.36920687 2 -1.05305819 4.81701344 - -10.92395969 -# -Pd GTH-PADE-q10 - 0 0 10 - 0.59600000 1 5.20966476 - 3 - 0.58220422 2 2.41107608 -0.89811394 - 2.31892024 - 0.68878713 2 1.22725330 -0.32032214 - 0.75802053 - 0.44283523 2 -4.37713124 -0.18223540 - 0.41327105 -# -Pd GTH-PADE-q18 - 2 6 10 - 0.41000000 2 7.74080288 -3.49552344 - 3 - 0.22665064 2 15.68903474 -5.05860804 - 13.06126979 - 0.26538109 2 6.38482203 -1.11592132 - 2.64075183 - 0.46990217 2 0.62474589 0.10712927 - -0.24294634 -# -Ag GTH-PADE-q1 - 1 - 0.65000000 1 -2.37606096 - 3 - 1.01270456 3 0.89793134 0.28982424 0.00726736 - -0.74832297 -0.01876424 - 0.02978730 - 1.23584202 2 0.13008068 0.11726324 - -0.27749548 - 1.01615913 1 -0.03884235 -# -Ag GTH-PADE-q11 - 1 0 10 - 0.57000000 1 1.01705324 - 3 - 0.49890039 3 2.99028401 -1.51526425 0.53817162 - 3.91239548 -1.38955314 - 2.20584723 - 0.63000853 2 1.81396786 -0.55123072 - 1.30444997 - 0.38765955 2 -3.42007573 0.44975502 - -1.01994852 -# -Cd GTH-PADE-q12 - 2 0 10 - 0.55000000 1 2.38271306 - 3 - 0.49150479 3 3.20793247 -1.60378823 0.38651363 - 4.14096341 -0.99797391 - 1.58423446 - 0.59856481 2 1.94014994 -0.64058146 - 1.51589242 - 0.37787436 2 -4.19007193 0.33960669 - -0.77015558 -# -Cd GTH-PADE-q2 - 2 - 0.62500000 1 -1.79683799 - 3 - 0.82846467 3 1.48529241 0.16450606 -0.09953846 - -0.42475283 0.25700719 - -0.40798627 - 0.97287254 2 0.46920843 0.18936149 - -0.44811107 - 1.24094900 1 0.06541164 -# -In GTH-PADE-q13 - 2 1 10 - 0.53000000 1 2.39540385 - 3 - 0.47408054 3 3.55441064 -1.84126870 0.38183068 - 4.75413535 -0.98588258 - 1.56504008 - 0.55981945 2 2.22366425 -0.86006177 - 2.03527762 - 0.36048751 2 -4.56641372 0.34120718 - -0.77378515 -# -In GTH-PADE-q3 - 2 1 - 0.61000000 1 2.86577676 - 3 - 0.77060197 3 1.25619360 0.15385620 -0.06790534 - -0.39725499 0.17533083 - -0.27832906 - 0.85813160 2 0.49445864 0.16091263 - -0.38078878 - 1.08869090 1 0.12920778 -# -Sn GTH-PADE-q4 - 2 2 - 0.60500000 1 4.61091234 - 3 - 0.66354369 3 1.64879146 0.05498623 -0.14066273 - -0.14197384 0.36318961 - -0.57654563 - 0.74586492 2 0.76935544 0.18807652 - -0.44507028 - 0.94445897 1 0.22511508 -# -Sb GTH-PADE-q5 - 2 3 - 0.59000000 1 6.68022783 - 3 - 0.59768356 3 1.95147672 -0.01453812 -0.19191821 - 0.03753727 0.49553069 - -0.78663058 - 0.67212204 2 0.97031285 0.19722998 - -0.46673132 - 0.85655729 1 0.30010262 -# -Te GTH-PADE-q6 - 2 4 - 0.57500000 1 9.38708481 - 3 - 0.55645602 3 2.04689031 0.01136047 -0.21497109 - -0.02933260 0.55505297 - -0.88111927 - 0.61526187 2 1.03347754 0.20333245 - -0.48117240 - 0.80510072 1 0.31741073 -# -I GTH-PADE-q7 - 2 5 - 0.56000000 1 14.66182521 - 3 - 0.55283008 3 1.33805374 0.32333643 -0.11404312 - -0.83485108 0.29445806 - -0.46743768 - 0.56225147 2 0.67449617 0.24415947 - -0.57778677 - 0.79432495 1 0.22434543 -# -Xe GTH-PADE-q8 - 2 6 - 0.56000000 1 12.73427972 - 3 - 0.50737118 3 2.23645069 0.15629453 -0.27630330 - -0.40355073 0.71341207 - -1.13250655 - 0.54102371 2 1.13004299 0.31810090 - -0.75276413 - 0.72982111 1 0.28013078 -# -Cs GTH-PADE-q1 - 1 - 1.20000000 0 - 3 - 1.22473727 3 0.61152657 -0.09288578 -0.07173455 - 0.23983004 0.18521782 - -0.29402418 - 1.28047759 2 0.24489277 -0.09604275 - 0.22727863 - 1.10752212 1 -0.54216260 -# -Cs GTH-PADE-q9 - 3 6 - 0.54000000 2 35.23443810 -3.31807009 - 4 - 0.45682103 2 -0.28237849 1.07705949 - -2.78095565 - 0.36246700 2 -2.69673321 0.96809883 - -2.29093996 - 0.76146205 1 0.18375440 - 0.33350703 1 -17.94825944 -# -Ba GTH-PADE-q10 - 4 6 - 0.54000000 2 24.47865325 -2.50084994 - 4 - 0.51477613 2 1.04672903 0.37847454 - -0.97721707 - 0.37519011 2 -0.20243912 -0.28749217 - 0.68033065 - 0.66540319 1 0.37841850 - 0.30492043 1 -18.79520777 -# -Ba GTH-PADE-q2 - 2 - 1.20000000 0 - 3 - 1.01618684 3 0.92259259 -0.29570030 -0.08135711 - 0.76349489 0.21006316 - -0.33346493 - 1.24987991 2 0.44716819 -0.06384326 - 0.15108073 - 0.93715823 1 -0.71893382 -# -La GTH-PADE-q11 - 4 6 1 - 0.53500000 2 19.90930823 -1.47483023 - 4 - 0.55177542 2 1.29327192 0.43447877 - -1.12181937 - 0.47630806 3 1.17252682 0.35023609 0.00887640 - -0.82880986 -0.02100539 - 0.02985728 - 0.62667220 1 0.32837704 - 0.29931017 1 -18.26943896 -# -Ce GTH-PADE-q12 - 4 6 0 2 - 0.53500000 2 18.84746984 -0.76563607 - 4 - 0.52179048 2 1.32161643 0.65857911 - -1.70044394 - 0.47032440 2 0.97264078 0.61330161 - -1.45133651 - 0.70359268 1 0.07424079 - 0.30671668 1 -17.21478997 -# -Pr GTH-PADE-q13 - 4 6 0 3 - 0.53208333 2 18.42473909 -0.65766893 - 4 - 0.52684996 2 1.01262106 0.66537143 - -1.71798165 - 0.45889736 2 1.11706004 0.78265878 - -1.85210872 - 0.74760989 1 0.01757109 - 0.30077296 1 -17.89711891 -# -Nd GTH-PADE-q14 - 4 6 0 4 - 0.52916670 2 17.81503043 -0.59479767 - 4 - 0.50299986 2 1.52910988 0.83413680 - -2.15373194 - 0.46701290 2 0.72155346 0.69619548 - -1.64749920 - 0.32528958 1 -0.54324017 - 0.29474281 1 -18.52022760 -# -Pm GTH-PADE-q15 - 4 6 0 5 - 0.52625000 2 18.25172292 -0.49210744 - 4 - 0.48987856 2 1.30897757 0.97124774 - -2.50775088 - 0.47226017 2 0.16051238 0.66146221 - -1.56530528 - 0.47370914 1 -0.42995241 - 0.29152652 1 -19.30505668 -# -Sm GTH-PADE-q16 - 4 6 0 6 - 0.52333337 2 17.20679172 -0.53280292 - 4 - 0.47967676 2 1.72363519 1.02996853 - -2.65936731 - 0.49059775 2 -0.08240311 0.46948681 - -1.11100858 - 0.47084026 1 -0.41063034 - 0.28404049 1 -19.98429201 -# -Eu GTH-PADE-q17 - 4 6 0 7 - 0.52041668 2 17.37351625 -0.64846778 - 4 - 0.46904261 2 1.76363790 1.12972280 - -2.91693172 - 0.44590722 2 0.51804594 0.90228057 - -2.13518555 - 0.49003840 1 -0.42611996 - 0.27840128 1 -20.94652763 -# -Gd GTH-PADE-q18 - 4 6 0 8 - 0.51750004 2 17.51255640 -0.71953420 - 4 - 0.46201372 2 1.55185591 1.18850339 - -3.06870256 - 0.45695327 2 -0.05834713 0.71741382 - -1.69771095 - 0.48236813 1 -0.56260077 - 0.27338980 1 -21.92349011 -# -Tb GTH-PADE-q19 - 4 6 0 9 - 0.51458335 2 17.60361623 -0.82808004 - 4 - 0.44869440 2 1.71848088 1.33046245 - -3.43523929 - 0.42422013 2 0.56239978 1.17553634 - -2.78182671 - 0.48280866 1 -0.62580219 - 0.26825995 1 -22.91169709 -# -Dy GTH-PADE-q20 - 4 6 0 10 - 0.51166666 2 16.99433138 -0.95529792 - 4 - 0.44059045 2 1.94031950 1.37870375 - -3.55979777 - 0.43464206 2 0.01431536 0.86469334 - -2.04623793 - 0.46722880 1 -0.66892417 - 0.26167045 1 -23.92235817 -# -Ho GTH-PADE-q21 - 4 6 0 11 - 0.50875002 2 16.78157003 -1.17351448 - 4 - 0.43221176 2 2.05279689 1.42314101 - -3.67453429 - 0.42013792 2 0.25329464 0.99529117 - -2.35528878 - 0.44713057 1 -0.74286267 - 0.25499226 1 -25.19721081 -# -Er GTH-PADE-q22 - 4 6 0 12 - 0.50583333 2 17.10529281 -1.43095318 - 4 - 0.41994801 2 2.14450257 1.54307528 - -3.98420323 - 0.41445530 2 0.05408736 0.96959341 - -2.29447680 - 0.41838497 1 -0.99900632 - 0.24912591 1 -26.69680936 -# -Tm GTH-PADE-q23 - 4 6 0 13 - 0.50291669 2 17.24729254 -1.62769708 - 4 - 0.41337286 2 1.94719583 1.59627195 - -4.12155644 - 0.40992301 2 -0.09449281 0.93984837 - -2.22408718 - 0.39287009 1 -1.35330770 - 0.24391696 1 -28.10415875 -# -Yb GTH-PADE-q24 - 4 6 0 14 - 0.50000000 2 17.35714421 -1.77391642 - 4 - 0.40230918 2 2.12077095 1.86019003 - -4.80298999 - 0.41435774 2 -0.92321216 0.70931244 - -1.67853959 - 0.44402468 1 -0.88996733 - 0.23829829 1 -29.93285367 -# -Lu GTH-PADE-q25 - 4 6 1 14 - 0.49700000 2 17.03705292 -1.66161023 - 4 - 0.39120615 2 2.18467779 2.10393860 - -5.43234610 - 0.39389567 2 -0.71981878 1.15101512 - -2.72379890 - 0.43651827 1 -1.17324513 - 0.23262926 1 -31.85226177 -# -Hf GTH-PADE-q12 - 4 6 2 - 0.56000000 2 5.13480056 0.52919062 - 3 - 0.42281035 3 2.56444209 2.32910852 0.27075363 - -6.01373234 -0.69908286 - 1.10975964 - 0.47268130 2 -1.02527490 0.79129612 - -1.87254839 - 0.42638752 2 1.45936326 2.32948018 - -5.28276448 -# -Ta GTH-PADE-q13 - 4 6 3 - 0.55000000 2 4.54623627 0.77942234 - 3 - 0.42185350 3 2.70813558 2.24282880 0.23120613 - -5.79095906 -0.59697167 - 0.94766314 - 0.46134516 2 -0.72485277 0.93609767 - -2.21521141 - 0.41099434 2 1.34849472 2.37542018 - -5.38694662 -# -Ta GTH-PADE-q5 - 2 0 3 - 0.74400000 1 3.62311645 - 3 - 0.58180113 2 2.00533833 -1.17236605 - 3.02703613 - 0.77064628 2 0.51856664 -0.50091380 - 1.18537841 - 0.53436996 2 -2.20220040 0.73493457 - -1.66667495 -# -W GTH-PADE-q14 - 4 6 4 - 0.54000000 2 4.80025094 0.90154434 - 3 - 0.41856963 3 2.69220433 2.33255747 0.29723855 - -6.02263750 -0.76746663 - 1.21831550 - 0.44955492 2 -0.70208426 1.03602407 - -2.45168043 - 0.39960167 2 1.17743639 2.44891670 - -5.55362106 -# -W GTH-PADE-q6 - 2 0 4 - 0.71900000 1 4.05844991 - 3 - 0.58246289 2 2.16116556 -1.06177835 - 2.74149991 - 0.74230741 2 0.60097339 -0.54932611 - 1.29994284 - 0.53495887 2 -2.51706347 0.34797654 - -0.78913661 -# -Re GTH-PADE-q15 - 4 6 5 - 0.53000000 2 5.59266028 0.94395680 - 3 - 0.40325199 3 2.76072043 2.47732079 0.21194880 - -6.39641476 -0.54724946 - 0.86873158 - 0.44095069 2 -0.90054631 1.06118049 - -2.51121137 - 0.39039544 2 0.87525142 2.50135628 - -5.67254285 -# -Re GTH-PADE-q7 - 2 0 5 - 0.69300000 1 8.18081618 - 3 - 0.50981621 2 2.26937936 -1.36659354 - 3.52852934 - 0.74583906 2 0.49669329 -0.39123421 - 0.92582911 - 0.50095420 2 -3.68962967 0.83544051 - -1.89460099 -# -Os GTH-PADE-q16 - 4 6 6 - 0.52000000 2 5.61307299 0.92195476 - 3 - 0.41057830 3 2.78575826 2.59185074 0.54822025 - -6.69212983 -1.41549860 - 2.24703437 - 0.42239546 2 -0.59000550 1.27547446 - -3.01832347 - 0.38025200 2 0.88013282 2.52796761 - -5.73289168 -# -Os GTH-PADE-q8 - 2 0 6 - 0.66700000 1 9.44045936 - 3 - 0.51030708 2 2.40236688 -1.17998407 - 3.04670577 - 0.71755329 2 0.49952321 -0.44509384 - 1.05328427 - 0.48758605 2 -4.14203471 0.73468110 - -1.66610013 -# -Ir GTH-PADE-q17 - 4 6 7 - 0.51000000 2 4.90450946 1.31378645 - 3 - 0.40446887 3 3.24327835 2.83328456 0.72142882 - -7.31550927 -1.86272120 - 2.95697824 - 0.41142571 2 -0.38057445 1.48088044 - -3.50440273 - 0.37642813 2 0.75431547 2.59088743 - -5.87558042 -# -Ir GTH-PADE-q9 - 2 0 7 - 0.64100000 1 10.72001591 - 3 - 0.50996044 2 2.44599887 -1.08871009 - 2.81103736 - 0.68497052 2 0.46179182 -0.55134721 - 1.30472564 - 0.47174528 2 -4.54548411 0.72115617 - -1.63542847 -# -Pt GTH-PADE-q10 - 1 0 9 - 0.61600000 1 11.02741707 - 3 - 0.52013211 2 2.44743006 -1.02260695 - 2.64035978 - 0.65897566 2 0.40845297 -0.69628711 - 1.64771604 - 0.45124318 2 -4.55229454 0.92706936 - -2.10239568 -# -Pt GTH-PADE-q18 - 3 6 9 - 0.50000000 2 5.44583159 1.15638204 - 3 - 0.40994150 3 2.99436565 2.88489700 1.03520925 - -7.44877202 -2.67289879 - 4.24309529 - 0.39865199 2 -0.22518140 1.59606293 - -3.77697426 - 0.36796397 2 0.63206655 2.53790667 - -5.75543134 -# -Au GTH-PADE-q1 - 1 - 0.65000000 2 -1.96371223 -1.69812291 - 2 - 0.91930757 3 1.53959915 0.18155717 -0.19323771 - -0.46877861 0.49893761 - -0.79203890 - 1.14035080 3 0.47122943 0.21024830 -0.06235977 - -0.49753827 0.14757016 - -0.20975780 -# -Au GTH-PADE-q11 - 1 0 10 - 0.59000000 1 11.60442790 - 3 - 0.52117975 2 2.53861359 -1.04613664 - 2.70111320 - 0.63061306 2 0.39485270 -0.86959213 - 2.05783056 - 0.44070643 2 -4.71906966 0.72777081 - -1.65042907 -# -Hg GTH-PADE-q12 - 2 0 10 - 0.57000000 1 2.13457183 - 3 - 0.52180188 2 3.29392021 -1.80519780 - 4.66100069 - 0.62164790 2 2.10096040 -0.71415047 - 1.68998846 - 0.40189401 2 -1.66988578 1.09060737 - -2.47326503 -# -Hg GTH-PADE-q2 - 2 - 0.64000000 1 -3.29632880 - 3 - 0.81210780 3 1.76504143 0.18053035 -0.19516558 - -0.46612737 0.50391537 - -0.79994085 - 1.05371378 2 0.47405588 0.22473320 - -0.53181582 - 1.10000000 1 0.12063831 -# -Tl GTH-PADE-q13 - 2 1 10 - 0.55000000 1 7.30188582 - 3 - 0.50242266 2 3.32656022 -1.68141322 - 4.34139027 - 0.57201594 2 1.27280729 -1.26443781 - 2.99220598 - 0.39318504 2 -3.20065227 1.32653373 - -3.00829573 -# -Tl GTH-PADE-q3 - 2 1 - 0.63000000 1 -1.23584552 - 3 - 0.75400547 3 1.87576571 0.11761462 -0.19062668 - -0.30367964 0.49219597 - -0.78133689 - 0.90374170 2 0.75966830 0.24793467 - -0.58672051 - 1.06351212 1 0.24761396 -# -Pb GTH-PADE-q4 - 2 2 - 0.61750000 1 0.75314257 - 3 - 0.70525860 3 1.97992741 0.06388872 -0.19665860 - -0.16495996 0.50777033 - -0.80606040 - 0.84664105 2 0.86442030 0.22860106 - -0.54096885 - 0.97193857 1 0.37496708 -# -Bi GTH-PADE-q5 - 2 3 - 0.60500000 1 6.67943714 - 3 - 0.67885795 3 1.37763378 0.19895396 -0.11491910 - -0.51369691 0.29671983 - -0.47102814 - 0.79867267 2 0.65557809 0.17026993 - -0.40293219 - 0.93468255 1 0.37847579 -# -Po GTH-PADE-q6 - 2 4 - 0.59250000 1 10.41173070 - 3 - 0.64794961 3 1.14420296 0.28499406 -0.08280174 - -0.73585149 0.21379318 - -0.33938616 - 0.74894708 2 0.59456184 0.14942108 - -0.35359482 - 0.88046840 1 0.43323228 -# -At GTH-PADE-q7 - 2 5 - 0.58000000 1 13.52041116 - 3 - 0.62782694 3 0.94555652 0.37409257 -0.04645981 - -0.96590285 0.11995872 - -0.19042856 - 0.70982320 2 0.52707805 0.13472635 - -0.31882073 - 0.83836499 1 0.46894787 -# -Rn GTH-PADE-q8 - 2 6 - 0.57000000 1 14.62918461 - 3 - 0.61518195 3 0.98183224 0.40238854 -0.02938821 - -1.03896274 0.07588004 - -0.12045583 - 0.67669721 2 0.61227859 0.14541822 - -0.34412231 - 0.78833715 1 0.55774596 -# -################################################################################ -# -# PBE functional -# -################################################################################ -# -H GTH-PBE-q1 - 1 - 0.20000000 2 -4.17890044 0.72446331 - 0 -# -He GTH-PBE-q2 - 2 - 0.20000000 2 -9.12214383 1.70270770 - 0 -# -Li GTH-PBE-q3 - 3 - 0.40000000 4 -14.08115455 9.62621962 -1.78361605 0.08515207 - 0 -# -Be GTH-PBE-q4 - 4 - 0.32500000 4 -24.06746684 17.27902186 -3.33910629 0.16554912 - 0 -# -B GTH-PBE-q3 - 2 1 - 0.41899146 2 -5.85946171 0.90375643 - 2 - 0.37132046 1 6.29728018 - 0.36456309 0 -# -C GTH-PBE-q4 - 2 2 - 0.33847124 2 -8.80367398 1.33921085 - 2 - 0.30257575 1 9.62248665 - 0.29150694 0 -# -N GTH-PBE-q5 - 2 3 - 0.28379052 2 -12.41522559 1.86809592 - 2 - 0.25540500 1 13.63026257 - 0.24549453 0 -# -O GTH-PBE-q6 - 2 4 - 0.24455430 2 -16.66721480 2.48731132 - 2 - 0.22095592 1 18.33745811 - 0.21133247 0 -# -F GTH-PBE-q7 - 2 5 - 0.21492959 2 -21.57302836 3.19977615 - 2 - 0.19468402 1 23.74354045 - 0.18615608 0 -# -Ne GTH-PBE-q8 - 2 6 - 0.19000000 2 -27.12015973 4.36044962 - 2 - 0.17605938 2 28.17737082 0.83365601 - -1.07624528 - 0.19547452 1 -0.23629360 -# -Na GTH-PBE-q9 - 3 6 - 0.23652322 2 0.29510499 -0.91388488 - 2 - 0.14356046 1 34.60149228 - 0.12993224 1 -14.27746168 -# -Mg GTH-PBE-q10 - 4 6 - 0.19275787 2 -20.57539077 3.04016732 - 2 - 0.14140682 1 41.04729209 - 0.10293187 1 -9.98562566 -# -Mg GTH-PBE-q2 - 2 - 0.57696017 1 -2.69040744 - 2 - 0.59392350 2 3.50321099 -0.71677167 - 0.92534825 - 0.70715728 1 0.83115848 -# -Al GTH-PBE-q3 - 2 1 - 0.45000000 1 -7.55476126 - 2 - 0.48743529 2 6.95993832 -1.88883584 - 2.43847659 - 0.56218949 1 1.86529857 -# -Si GTH-PBE-q4 - 2 2 - 0.44000000 1 -6.26928833 - 2 - 0.43563383 2 8.95174150 -2.70627082 - 3.49378060 - 0.49794218 1 2.43127673 -# -P GTH-PBE-q5 - 2 3 - 0.43000000 1 -5.87594327 - 2 - 0.39637742 2 11.00886207 -3.47035607 - 4.48021042 - 0.44829838 1 3.05606416 -# -S GTH-PBE-q6 - 2 4 - 0.42000000 1 -5.98626038 - 2 - 0.36482035 2 13.14354448 -4.24183045 - 5.47617957 - 0.40948048 1 3.70089057 -# -Cl GTH-PBE-q7 - 2 5 - 0.41000000 1 -6.39208181 - 2 - 0.33953864 2 15.21898983 -4.93452321 - 6.37044208 - 0.37847416 1 4.33877527 -# -Ar GTH-PBE-q8 - 2 6 - 0.40000000 1 -7.10000000 - 2 - 0.31881468 2 17.25203807 -5.58548836 - 7.21083447 - 0.35337019 1 4.97421551 -# -Ca GTH-PBE-q10 - 4 6 - 0.39000000 2 -4.16707222 -1.58379781 - 3 - 0.28935572 2 20.53187635 -7.12978578 - 9.20451387 - 0.32788206 2 5.80560513 -0.42875336 - 0.50730782 - 0.67961713 1 0.05806826 -# -Ti GTH-PBE-q12 - 4 6 2 - 0.38000000 2 8.71144218 -0.70028677 - 3 - 0.33777078 2 2.57526386 3.69297065 - -4.76760461 - 0.24253135 2 -4.63054123 8.87087501 - -10.49616087 - 0.24331694 1 -9.40665268 -# -Zr GTH-PBE-q12 - 4 6 2 - 0.47000000 2 7.79605677 -1.89321030 - 3 - 0.25982885 2 23.38087417 -8.57193933 - 11.06632609 - 0.28896899 2 8.59276581 -5.37735808 - 6.36257589 - 0.58124504 2 0.02781064 0.27686186 - -0.31393184 -# -################################################################################ -# -# OLYP functional -# -################################################################################ -# -H GTH-OLYP-q1 - 1 - 0.20000000 2 -4.16025705 0.71696182 - 0 -# -O GTH-OLYP-q6 - 2 4 - 0.24340006 2 -16.34721549 2.41772603 - 2 - 0.22079018 1 18.31443918 - 0.22008988 0 diff --git a/tests/TAMC/regtest/TEST_FILES_RESET b/tests/TAMC/regtest/TEST_FILES_RESET index 57bb0c0d46..71848b700a 100644 --- a/tests/TAMC/regtest/TEST_FILES_RESET +++ b/tests/TAMC/regtest/TEST_FILES_RESET @@ -9,3 +9,5 @@ dimer.inp dimer.inp # MASS is now taken from psf file instead of periodic table dimer.inp +# speedup, change basis +dimer.inp diff --git a/tests/TAMC/regtest/dimer.inp b/tests/TAMC/regtest/dimer.inp index 2de8ca3405..722d9590c9 100644 --- a/tests/TAMC/regtest/dimer.inp +++ b/tests/TAMC/regtest/dimer.inp @@ -41,8 +41,8 @@ Stress_tensor analytical &DFT ! dft settings Charge 0 - BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../../../data/BASIS_SET + POTENTIAL_FILE_NAME ../../../data/POTENTIAL &QS Eps_default 1.0e-12 Extrapolation ASPC @@ -212,11 +212,11 @@ &end topology &kind O - Basis_set TZV2P-MOLOPT-GTH + Basis_set DZVP-GTH-PADE Potential GTH-HCTH120-q6 &end kind &kind H - Basis_set TZV2P-MOLOPT-GTH + Basis_set DZVP-GTH-PADE Potential GTH-HCTH120-q1 &end kind &colvar