# ================================================================================================================================================================= # # 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