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BASIS_MOLOPT
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BASIS_MOLOPT
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# =================================================================================================================================================================
#
# 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 less and thus less diffuse primitives (based on the atomic code being with 1mHt of the basis set limit)
# These are the SZV-MOLOPT-SR-GTH and DZVP-MOLOPT-SR-GTH (Shorter Range) basis sets for most of the periodic table
# These basis sets reduce the cost for medium size condensed phase systems, while most properties are only slightly 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 -qXX documents the valence of the pseudo corresponding to the basis set. Of course, a matching valence in basis and pseudo is required.
#
#
# =================================================================================================================================================================
#
# 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 SZV-MOLOPT-GTH-q1
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 DZVP-MOLOPT-GTH-q1
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 TZVP-MOLOPT-GTH-q1
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 TZV2P-MOLOPT-GTH-q1
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 TZV2PX-MOLOPT-GTH-q1
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
C SZV-MOLOPT-GTH SZV-MOLOPT-GTH-q4
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 DZVP-MOLOPT-GTH-q4
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 TZVP-MOLOPT-GTH-q4
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 TZV2P-MOLOPT-GTH-q4
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 TZV2PX-MOLOPT-GTH-q4
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
N SZV-MOLOPT-GTH SZV-MOLOPT-GTH-q5
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 DZVP-MOLOPT-GTH-q5
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 TZVP-MOLOPT-GTH-q5
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 TZV2P-MOLOPT-GTH-q5
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 TZV2PX-MOLOPT-GTH-q5
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
O SZV-MOLOPT-GTH SZV-MOLOPT-GTH-q6
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 DZVP-MOLOPT-GTH-q6
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 TZVP-MOLOPT-GTH-q6
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 TZV2P-MOLOPT-GTH-q6
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 TZV2PX-MOLOPT-GTH-q6
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
F SZV-MOLOPT-GTH SZV-MOLOPT-GTH-q7
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 DZVP-MOLOPT-GTH-q7
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 TZVP-MOLOPT-GTH-q7
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 TZV2P-MOLOPT-GTH-q7
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 TZV2PX-MOLOPT-GTH-q7
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
Si SZV-MOLOPT-GTH SZV-MOLOPT-GTH-q4
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 DZVP-MOLOPT-GTH-q4
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 TZVP-MOLOPT-GTH-q4
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 TZV2P-MOLOPT-GTH-q4
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 TZV2PX-MOLOPT-GTH-q4
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
P SZV-MOLOPT-GTH SZV-MOLOPT-GTH-q5
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 DZVP-MOLOPT-GTH-q5
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 TZVP-MOLOPT-GTH-q5
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 TZV2P-MOLOPT-GTH-q5
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 TZV2PX-MOLOPT-GTH-q5
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
S SZV-MOLOPT-GTH SZV-MOLOPT-GTH-q6
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 DZVP-MOLOPT-GTH-q6
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 TZVP-MOLOPT-GTH-q6
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 TZV2P-MOLOPT-GTH-q6
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 TZV2PX-MOLOPT-GTH-q6
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
Cl SZV-MOLOPT-GTH SZV-MOLOPT-GTH-q7
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 DZVP-MOLOPT-GTH-q7
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 TZVP-MOLOPT-GTH-q7
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 TZV2P-MOLOPT-GTH-q7
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 TZV2PX-MOLOPT-GTH-q7
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
#
#
# Shorter Range molecularly optimized basis sets (See intro)
#
#
H SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q1
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 DZVP-MOLOPT-SR-GTH-q1
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
He SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q2
1
2 0 0 4 1
11.042785405048 -0.057709039524
2.784477928537 -0.186997538114
0.777508803064 -0.356165765185
0.222222544418 -0.270871722171
He DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q2
1
2 0 1 4 2 1
11.042785405048 -0.057709039524 -0.105186433287 0.003655817482
2.784477928537 -0.186997538114 -0.390936479220 -0.189395754815
0.777508803064 -0.356165765185 -0.838063667638 -1.512867520694
0.222222544418 -0.270871722171 1.442874338563 0.670534435463
Li SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q3
1
2 0 0 5 2
7.133127574876 0.277443782336 0.081564852833
1.999997046722 0.418209986449 0.163120764751
0.612030939985 0.305912589369 0.178229873051
0.084366737836 0.210640845338 -0.467205177084
0.032613166298 0.112523830865 -0.297593804585
Li DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q3
1
2 0 1 5 3 1
7.133127574876 0.277443782336 0.081564852833 -0.186441017519 -0.057587889331
1.999997046722 0.418209986449 0.163120764751 -0.109333052536 -0.009895878526
0.612030939985 0.305912589369 0.178229873051 -0.035923579149 -0.849366496083
0.084366737836 0.210640845338 -0.467205177084 -1.930661653919 -2.366974219334
0.032613166298 0.112523830865 -0.297593804585 1.884814754037 0.117218879286
Be SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q4
1
2 0 0 6 2
14.927410410930 -0.101692281035 0.108892279587
6.934611958494 -0.211895541408 0.237670602277
2.222208384565 -0.279935231472 0.429698556888
0.732913986617 -0.091068265926 0.213557818158
0.225007132266 -0.115295308010 -0.652182396204
0.074144067364 -0.173251908170 -0.905622978118
Be DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q4
1
2 0 1 6 3 1
14.927410410930 -0.101692281035 0.108892279587 -0.013828511039 -0.043322867269
6.934611958494 -0.211895541408 0.237670602277 -0.065062052894 -0.047764533740
2.222208384565 -0.279935231472 0.429698556888 -0.515821054187 -0.217923574729
0.732913986617 -0.091068265926 0.213557818158 -0.100183446834 -1.091509212634
0.225007132266 -0.115295308010 -0.652182396204 2.012025412480 -2.124632001073
0.074144067364 -0.173251908170 -0.905622978118 -1.507944883871 -1.344316057412
B SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q3
1
2 0 1 4 1 1
3.053444073497 0.142389531583 -0.124774394633
0.915483968316 0.070304308347 -0.383517801425
0.329920053516 -0.657626233726 -0.645201457411
0.101655384143 -0.417625483973 -0.369557407831
B DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q3
1
2 0 2 4 2 2 1
3.053444073497 0.142389531583 -0.541363625050 -0.124774394633 -0.166005683397 -0.081377656373
0.915483968316 0.070304308347 -0.187885904555 -0.383517801425 -0.631934352115 -0.772292138236
0.329920053516 -0.657626233726 1.734743314732 -0.645201457411 -0.579629526633 -1.322433881793
0.101655384143 -0.417625483973 -1.647357915542 -0.369557407831 1.762122465548 -0.981970482328
C SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q4
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 DZVP-MOLOPT-SR-GTH-q4
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 SZV-MOLOPT-SR-GTH-q5
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 DZVP-MOLOPT-SR-GTH-q5
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 SZV-MOLOPT-SR-GTH-q6
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 DZVP-MOLOPT-SR-GTH-q6
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 SZV-MOLOPT-SR-GTH-q7
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 DZVP-MOLOPT-SR-GTH-q7
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
Ne SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q8
1
2 0 1 6 1 1
19.144669251814 0.069475808579 0.044323480089
7.817581633327 0.136833604284 0.141748545980
3.076395099204 -0.176240522396 0.286599690536
1.225783227767 -0.534790596391 0.369762267197
0.469438475964 -0.420816475643 0.313976275678
0.165401378033 -0.056199770547 0.129616681048
Ne DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q8
1
2 0 2 6 2 2 1
19.144669251814 0.069475808579 0.008074422113 0.044323480089 -0.019633668505 -0.016337449779
7.817581633327 0.136833604284 0.088172430797 0.141748545980 -0.051196308389 -0.013519520944
3.076395099204 -0.176240522396 -0.218906635760 0.286599690536 -0.171521562166 -0.158627528552
1.225783227767 -0.534790596391 0.130013326453 0.369762267197 0.007505219111 -0.028650976608
0.469438475964 -0.420816475643 -1.271285832759 0.313976275678 -0.568357530124 -0.982412169970
0.165401378033 -0.056199770547 1.727911777889 0.129616681048 1.298147838544 1.273253904774
Na SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q9
1
2 0 1 7 2 1
23.518800761960 0.037798268053 0.005040470618 -0.041235150854
11.135656103275 0.180415272016 0.031210048356 -0.102704065658
4.647813820246 -0.084235489885 -0.021214584887 -0.276507156374
1.866708259982 -0.502007239468 -0.088006426680 -0.405087985600
0.734683697196 -0.487454712994 -0.241562643580 -0.345669762598
0.275672995860 -0.088909855778 0.046069503612 -0.128294724774
0.049895108245 -0.000245624853 1.008694292400 -0.002074313963
Na DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q9
1
2 0 1 7 3 2
23.518800761960 0.037798268053 0.005040470618 0.037779070657 -0.041235150854 -0.005410838671
11.135656103275 0.180415272016 0.031210048356 -0.119614429319 -0.102704065658 -0.017609338317
4.647813820246 -0.084235489885 -0.021214584887 0.224302495702 -0.276507156374 -0.043803008653
1.866708259982 -0.502007239468 -0.088006426680 -0.183779813212 -0.405087985600 -0.067844235623
0.734683697196 -0.487454712994 -0.241562643580 1.641649867502 -0.345669762598 -0.085057974012
0.275672995860 -0.088909855778 0.046069503612 -2.281564821968 -0.128294724774 0.159527770719
0.049895108245 -0.000245624853 1.008694292400 0.801660990981 -0.002074313963 0.982149424568
Mg SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q10
1
2 0 1 7 2 1
30.653047963189 0.054377184080 -0.008503364657 0.041949376018
12.924389070531 0.180093043263 -0.033268853396 0.154513485142
4.968377097667 -0.183378978769 0.039287763681 0.347080006586
1.851827556019 -0.641604001295 0.169148911336 0.456042413582
0.673565331978 -0.382610049904 0.233823708921 0.275294822235
0.168626419621 -0.012877428759 -0.474103906013 0.029266033687
0.059428253135 -0.011565253116 -0.681875195374 -0.006397458869
Mg DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q10
1
2 0 1 7 3 2
30.653047963189 0.054377184080 -0.008503364657 -0.017403499711 0.041949376018 0.005685482959
12.924389070531 0.180093043263 -0.033268853396 0.019979586563 0.154513485142 0.031145413254
4.968377097667 -0.183378978769 0.039287763681 -0.035277033496 0.347080006586 0.054939424515
1.851827556019 -0.641604001295 0.169148911336 -0.203352520214 0.456042413582 0.123275320202
0.673565331978 -0.382610049904 0.233823708921 -0.348027990301 0.275294822235 -0.070548883335
0.168626419621 -0.012877428759 -0.474103906013 2.122888539507 0.029266033687 -0.608144728127
0.059428253135 -0.011565253116 -0.681875195374 -1.871583263111 -0.006397458869 -0.561501656268
Al SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q3
1
2 0 1 4 1 1
1.212902319099 0.095248915182 0.017523273525
0.454181446881 0.238368062117 0.031530615904
0.242418503788 -0.551005849330 -0.395233201731
0.078268495175 -0.241350820340 -0.270737591969
Al DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q3
1
2 0 2 4 2 2 1
1.212902319099 0.095248915182 -0.230241641025 0.017523273525 -0.081919506975 0.359233701644
0.454181446881 0.238368062117 -0.662191771394 0.031530615904 0.059600622511 0.610925184385
0.242418503788 -0.551005849330 1.692156327298 -0.395233201731 1.076271205166 1.758688383246
0.078268495175 -0.241350820340 -1.648320060523 -0.270737591969 -1.208390139070 0.735529744423
Si SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q4
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 DZVP-MOLOPT-SR-GTH-q4
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 SZV-MOLOPT-SR-GTH-q5
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 DZVP-MOLOPT-SR-GTH-q5
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 SZV-MOLOPT-SR-GTH-q6
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 DZVP-MOLOPT-SR-GTH-q6
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 SZV-MOLOPT-SR-GTH-q7
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 DZVP-MOLOPT-SR-GTH-q7
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
Ar SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q8
1
2 0 1 5 1 1
3.936450214256 -0.126876868653 0.081197313256
2.888050686108 0.488558851459 -0.050560847288
0.925305548464 -0.356808308806 -0.382285987629
0.366456608488 -0.745538702598 -0.507927770980
0.128035915977 -0.148475482748 -0.248562045384
Ar DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q8
1
2 0 2 5 2 2 1
3.936450214256 -0.126876868653 -0.120853949683 0.081197313256 0.115242855583 0.118434272495
2.888050686108 0.488558851459 0.030456012450 -0.050560847288 -0.153264749918 -0.157989713634
0.925305548464 -0.356808308806 -0.229699408013 -0.382285987629 -0.074149829187 -0.072608763447
0.366456608488 -0.745538702598 1.833670881562 -0.507927770980 -0.965020325642 -0.967474418604
0.128035915977 -0.148475482748 -1.869800022555 -0.248562045384 1.384189599695 1.358175503076
K SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q9
1
2 0 1 6 2 1
2.891270375454 -0.125588343071 0.141760377816 0.586273841257
2.714957993897 -0.332679523247 0.045797253838 -0.600247660122
0.954062644964 0.579235654863 -0.270917640330 -0.331386642719
0.407596260029 0.640286613853 -0.523435976542 -0.345162964052
0.163339876080 0.132146903359 -0.040955544362 -0.129654083334
0.036854064168 0.136961207358 1.420210199250 -0.002662514210
K DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q9
1
2 0 2 6 3 2 1
2.891270375454 -0.125588343071 0.141760377816 0.092583173658 0.586273841257 0.174577931878 -0.022072489962
2.714957993897 -0.332679523247 0.045797253838 -0.045825704377 -0.600247660122 -0.189434477232 0.113984804892
0.954062644964 0.579235654863 -0.270917640330 0.363168058178 -0.331386642719 -0.078101098846 0.234486045475
0.407596260029 0.640286613853 -0.523435976542 -2.539586038548 -0.345162964052 -0.144666151565 0.234673259721
0.163339876080 0.132146903359 -0.040955544362 2.654427110393 -0.129654083334 0.092758894460 0.452553356262
0.036854064168 0.136961207358 1.420210199250 -0.693763482649 -0.002662514210 0.780744603300 0.480095027043
Ca SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q10
1
2 0 1 6 2 1
5.284985596557 -0.416182629697 -0.083912217567 0.064960038145
4.091752229122 0.887610504052 0.216895453968 0.014546526081
1.429520321762 -0.323549926958 -0.096935550443 -0.466720491908
0.614375507986 -0.908395199325 -0.502206578258 -0.634030899528
0.242970577562 -0.208971576432 -0.096821746914 -0.251681593814
0.055000158016 0.039132482825 1.342563762693 -0.000003936848
Ca DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q10
1
2 0 2 6 3 2 1
5.284985596557 -0.416182629697 -0.083912217567 -0.208574685974 0.064960038145 0.026515439739 -0.066630752510
4.091752229122 0.887610504052 0.216895453968 0.314510703283 0.014546526081 -0.028997969950 0.197842850864
1.429520321762 -0.323549926958 -0.096935550443 -0.601923136001 -0.466720491908 -0.073243851190 0.458365171560
0.614375507986 -0.908395199325 -0.502206578258 2.853614975011 -0.634030899528 -0.218228118923 0.372585742208
0.242970577562 -0.208971576432 -0.096821746914 -3.043287352030 -0.251681593814 0.144907690867 0.820156666086
0.055000158016 0.039132482825 1.342563762693 0.887844469398 -0.000003936848 0.854082269914 0.653032075293
Sc SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q11
1
2 0 2 6 2 1 1
7.596358558474 -0.005607824648 -0.000597439424 -0.092377568763 0.045120250343
3.531908044322 0.513266691301 0.153537412458 0.071267862889 0.192728189010
1.358432991102 -0.619613224500 -0.224168885145 0.468025381136 0.336183526558
0.543348479632 -0.729328581203 -0.458469756794 0.444181247677 0.405780027669
0.197283658533 -0.063678221084 0.072089942129 0.091871138246 0.446780401537
0.054428805670 -0.076152416285 1.048240218482 -0.004061267711 0.155178106722
Sc DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q11
1
2 0 3 6 3 2 2 1
7.596358558474 -0.005607824648 -0.000597439424 -0.002143930265 -0.092377568763 0.020935300558 0.045120250343 -0.026241824143 0.005774084495
3.531908044322 0.513266691301 0.153537412458 0.228058090414 0.071267862889 -0.024159604541 0.192728189010 -0.096234745142 -0.021058205466
1.358432991102 -0.619613224500 -0.224168885145 0.050489185834 0.468025381136 -0.177053431087 0.336183526558 -0.167689255408 -0.090318610966
0.543348479632 -0.729328581203 -0.458469756794 1.714744833607 0.444181247677 -0.236101867977 0.405780027669 -0.337050099684 -0.717025179002
0.197283658533 -0.063678221084 0.072089942129 -2.748813311572 0.091871138246 0.624399910851 0.446780401537 0.338357123973 -0.806018996967
0.054428805670 -0.076152416285 1.048240218482 1.327173437956 -0.004061267711 0.798174697757 0.155178106722 0.993267553023 -0.034431734574
Ti SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q12
1
2 0 2 6 2 1 1
7.884569925997 0.004750577412 -0.002690702837 -0.108736525246 0.052842407451
3.894698463070 0.499503858222 0.103956524568 0.100912855636 0.195986532018
1.513588828959 -0.664995883766 -0.256641947580 0.527328996047 0.330343722079
0.596768079836 -0.726044574739 -0.451591547817 0.468197803110 0.396808432313
0.222222125842 -0.029011079755 0.165167622946 0.077640626075 0.347092399871
0.077078461321 0.075171747143 0.993127316430 -0.007523238420 0.132320900948
Ti DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q12
1
2 0 3 6 3 2 2 1
7.884569925997 0.004750577412 -0.002690702837 0.075105591562 -0.108736525246 0.023185061556 0.052842407451 -0.038307431199 -0.002442658125
3.894698463070 0.499503858222 0.103956524568 0.048602853477 0.100912855636 -0.027189036213 0.195986532018 -0.076880250937 0.013119020987
1.513588828959 -0.664995883766 -0.256641947580 0.079732563787 0.527328996047 -0.230044390357 0.330343722079 -0.242486488988 -0.206817889885
0.596768079836 -0.726044574739 -0.451591547817 1.660896378972 0.468197803110 -0.126795185046 0.396808432313 -0.118369379707 -0.546596492823
0.222222125842 -0.029011079755 0.165167622946 -2.748651632733 0.077640626075 0.343517279356 0.347092399871 0.038099375809 -0.279145975103
0.077078461321 0.075171747143 0.993127316430 1.368227638651 -0.007523238420 0.946960702315 0.132320900948 1.046553050597 0.934394052863
V SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q13
1
2 0 2 6 2 1 1
7.984623749528 0.020761670278 0.003472483927 -0.127318262252 0.054932269310
4.192169946044 0.491008828907 0.116393516673 0.142383719999 0.194803913356
1.674403287155 -0.682491382781 -0.215217539970 0.556224679524 0.318207922138
0.666664577236 -0.670820374730 -0.436714762412 0.483736882428 0.350513304180
0.242419878750 -0.048891386418 0.104274844115 0.086227000831 0.324484835051
0.067390273084 -0.000084103227 1.134107947863 -0.004719320688 0.134088585517
V DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q13
1
2 0 3 6 3 2 2 1
7.984623749528 0.020761670278 0.003472483927 0.004588768658 -0.127318262252 0.022347856999 0.054932269310 -0.022459138650 -0.026581274918
4.192169946044 0.491008828907 0.116393516673 0.265023422395 0.142383719999 -0.034743188380 0.194803913356 -0.101116586232 0.051515222079
1.674403287155 -0.682491382781 -0.215217539970 0.055753124298 0.556224679524 -0.168852773516 0.318207922138 -0.120777522887 -0.165483508295
0.666664577236 -0.670820374730 -0.436714762412 1.571857662805 0.483736882428 -0.212388638969 0.350513304180 -0.254635388920 -0.672649310115
0.242419878750 -0.048891386418 0.104274844115 -2.575720417590 0.086227000831 0.567082913076 0.324484835051 0.328826511242 -0.518402997758
0.067390273084 -0.000084103227 1.134107947863 1.490359925888 -0.004719320688 0.737649031611 0.134088585517 0.919495386218 0.651022121928
Cr SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q14
1
2 0 2 6 2 1 1
8.512514788173 0.044157704927 0.005521331885 -0.106538347032 0.081830853262
4.473610317347 0.611382080738 0.102717317434 0.123956998990 0.165469927086
1.935100804674 -0.806653824181 -0.230184308969 0.572145261792 0.291295712802
0.787755660544 -0.813737787488 -0.583672998554 0.518904350249 0.315064211859
0.293768118617 -0.097787236037 0.171514456916 0.104097287875 0.298491580418
0.096285158065 -0.018725934011 1.121145454028 -0.012851161685 0.091086538491
Cr DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q14
1
2 0 3 6 3 2 2 1
8.512514788173 0.044157704927 0.005521331885 0.051983958707 -0.106538347032 0.019159720527 0.081830853262 -0.086435342501 0.010065113847
4.473610317347 0.611382080738 0.102717317434 -0.056754820192 0.123956998990 -0.039826791539 0.165469927086 -0.200410712475 -0.041960450278
1.935100804674 -0.806653824181 -0.230184308969 0.286788879281 0.572145261792 -0.183705969647 0.291295712802 -0.303533420852 -0.023503174374
0.787755660544 -0.813737787488 -0.583672998554 1.450866672422 0.518904350249 -0.237503427061 0.315064211859 -0.406252982054 -0.642426781332
0.293768118617 -0.097787236037 0.171514456916 -2.505465496286 0.104097287875 0.544755601203 0.298491580418 0.671193994691 -1.002149340367
0.096285158065 -0.018725934011 1.121145454028 1.333321045479 -0.012851161685 0.728237138423 0.091086538491 1.044472107589 -0.051749578559
Mn SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q15
1
2 0 2 6 2 1 1
8.544553301652 0.073093470228 0.007737617141 -0.112356559070 0.128427483264
4.848054813373 0.524172731625 0.080999035925 0.147232813006 0.251552231081
2.164526529348 -0.728865076153 -0.168390545215 0.595364746984 0.432303419394
0.889600577579 -0.719279115513 -0.484910732725 0.547990570294 0.462243734648
0.342420014284 -0.107062868546 0.161978409160 0.112195052476 0.410033587493
0.101924225526 -0.091391408123 0.922002216513 -0.006599984929 0.104488744702
Mn DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q15
1
2 0 3 6 3 2 2 1
8.544553301652 0.073093470228 0.007737617141 0.072614715676 -0.112356559070 -0.000918247791 0.128427483264 -0.098510232939 0.011600099044
4.848054813373 0.524172731625 0.080999035925 0.243235089119 0.147232813006 -0.022563980399 0.251552231081 -0.201137346341 -0.038269110382
2.164526529348 -0.728865076153 -0.168390545215 -0.083273051926 0.595364746984 -0.222689774520 0.432303419394 -0.372206024320 -0.006930134936
0.889600577579 -0.719279115513 -0.484910732725 1.528518694896 0.547990570294 -0.223281730802 0.462243734648 -0.283875478140 -0.593864975230
0.342420014284 -0.107062868546 0.161978409160 -2.382396811600 0.112195052476 0.787892008324 0.410033587493 0.535487181225 -0.731351385550
0.101924225526 -0.091391408123 0.922002216513 1.312464873250 -0.006599984929 0.923252070662 0.104488744702 0.884777948907 -0.410551623712
Fe SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q16
1
2 0 2 6 2 1 1
8.424366035773 -0.162658565315 -0.035363017559 -0.072847050506 0.110173914394
4.825219529323 -0.376899337900 -0.052967122649 0.142729813399 0.188638090829
2.198939257455 0.782922261822 0.047770046081 0.463643359935 0.309261422382
0.891660670520 0.668791717694 -0.303745487596 0.381142099471 0.329416033612
0.316230539846 0.044155272467 0.241839701006 0.065337400672 0.286237082129
0.103474049912 -0.109124318184 1.110613962319 -0.008571808472 0.085017978924
Fe DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q16
1
2 0 3 6 3 2 2 1
8.424366035773 -0.162658565315 -0.035363017559 -0.094078593184 -0.072847050506 -0.005733704721 0.110173914394 -0.070157127293 -0.006314368438
4.825219529323 -0.376899337900 -0.052967122649 -0.123947729175 0.142729813399 -0.013789178386 0.188638090829 -0.086799612151 0.010113549442
2.198939257455 0.782922261822 0.047770046081 -0.097232244128 0.463643359935 -0.102097633738 0.309261422382 -0.268972922540 -0.073675908597
0.891660670520 0.668791717694 -0.303745487596 -1.526375946562 0.381142099471 -0.120441338124 0.329416033612 -0.034996470754 -0.417006031951
0.316230539846 0.044155272467 0.241839701006 2.582854093079 0.065337400672 0.562339049496 0.286237082129 0.429744227008 -0.588459890648
0.103474049912 -0.109124318184 1.110613962319 -1.436336658778 -0.008571808472 0.724515320284 0.085017978924 0.805064206226 0.838504572352
Co SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q17
1
2 0 2 6 2 1 1
8.365267848849 0.325640340818 0.100399284242 0.065178086481 0.161970551713
4.376457504499 0.052133097592 0.035256534659 -0.270123287267 0.258523958001
1.999997730424 -0.771768661844 -0.356022277776 -0.523181103805 0.345535423988
0.834299833692 -0.451524705474 -0.484191598528 -0.351988387737 0.343948305407
0.307481719486 -0.065898239599 0.316152225672 -0.046316455477 0.268593856293
0.095840175724 -0.089785302253 1.048143547929 0.002689603563 0.072458934329
Co DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q17
1
2 0 3 6 3 2 2 1
8.365267848849 0.325640340818 0.100399284242 -0.037272221184 0.065178086481 -0.007853810191 0.161970551713 -0.150374171995 -0.004972248652
4.376457504499 0.052133097592 0.035256534659 0.130340578991 -0.270123287267 -0.005278972597 0.258523958001 -0.233094541861 -0.027876689140
1.999997730424 -0.771768661844 -0.356022277776 0.090277112993 -0.523181103805 -0.068346693868 0.345535423988 -0.433567358235 -0.105956196731
0.834299833692 -0.451524705474 -0.484191598528 1.325070368105 -0.351988387737 -0.063077394461 0.343948305407 0.030145546706 -0.735605287383
0.307481719486 -0.065898239599 0.316152225672 -2.625301782430 -0.046316455477 0.759497959451 0.268593856293 0.599205222587 -0.912105772173
0.095840175724 -0.089785302253 1.048143547929 1.561113649398 0.002689603563 0.543915652075 0.072458934329 0.957030486546 0.577467491892
Ni SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q18
1
2 0 2 6 2 1 1
10.077427756816 -0.169086929207 0.022677528942 -0.126427871284 0.093966508982
5.847735848326 -0.313749841130 0.057292097754 0.241165311699 0.269388431386
2.494032826008 0.766489587737 -0.198532965699 0.543849904725 0.374569463127
0.988354848429 0.557414017577 -0.427662657827 0.407338672608 0.368089865298
0.344978242158 0.031729942841 0.260121348436 0.053320914508 0.281719022542
0.099465768726 -0.025637387109 0.887675876654 -0.003779723220 0.071642894272
Ni DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q18
1
2 0 3 6 3 2 2 1
10.077427756816 -0.169086929207 0.022677528942 0.008641083176 -0.126427871284 -0.005476801255 0.093966508982 -0.033098284050 -0.001956691144
5.847735848326 -0.313749841130 0.057292097754 -0.136071800928 0.241165311699 -0.010936526817 0.269388431386 -0.127029492510 0.008799010286
2.494032826008 0.766489587737 -0.198532965699 0.002540653375 0.543849904725 -0.096663192733 0.374569463127 -0.196169938991 0.006398276758
0.988354848429 0.557414017577 -0.427662657827 -1.418467855641 0.407338672608 -0.097657540866 0.368089865298 -0.053996889860 0.204329631644
0.344978242158 0.031729942841 0.260121348436 2.550221093172 0.053320914508 0.508429500180 0.281719022542 0.149590629720 0.039178572608
0.099465768726 -0.025637387109 0.887675876654 -1.335540301345 -0.003779723220 0.911795065206 0.071642894272 1.026626831833 1.055662599287
Cu SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q11
1
2 0 2 6 1 1 1
5.804051150731 0.020918100390 -0.004381592772 0.275442696345
2.947777593081 -0.106208582202 0.017185613995 0.351705110927
1.271621207972 0.307397740339 -0.089805629814 0.331635969640
0.517173767860 0.240805274553 0.054415126660 0.259386540456
0.198006620331 -0.798718095004 0.446326740476 0.151105835782
0.061684232135 -0.738671023869 0.468516012555 0.030634833418
Cu DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q11
1
2 0 3 6 2 2 2 1
5.804051150731 0.020918100390 0.045720931893 -0.004381592772 -0.021109803873 0.275442696345 -0.101811263028 -0.016523760157
2.947777593081 -0.106208582202 -0.094026024883 0.017185613995 0.020960301873 0.351705110927 -0.207670618594 0.055142365254
1.271621207972 0.307397740339 -0.110623536813 -0.089805629814 0.233442747472 0.331635969640 -0.224161904198 -0.286656089760
0.517173767860 0.240805274553 -0.742218346329 0.054415126660 0.369266430953 0.259386540456 0.176105738988 -0.502349311598
0.198006620331 -0.798718095004 2.208107372713 0.446326740476 -1.405067129701 0.151105835782 0.210534119173 -0.508940020577
0.061684232135 -0.738671023869 -1.720016262377 0.468516012555 1.042169799071 0.030634833418 0.902456275117 0.682110135764
Zn SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q12
1
2 0 2 6 1 1 1
6.400812724595 0.021801105639 0.002944311709 0.285687212506
3.167793332690 -0.095613408620 -0.010450068121 0.358913949434
1.341703542578 0.274599856591 0.109519543853 0.326076466590
0.545418416941 0.137056274402 -0.060402922899 0.224403593782
0.222221794449 -0.625184197271 -0.531920972347 0.097325359555
0.079830045424 -0.482184818124 -0.498668813865 0.009048926598
Zn DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q12
1
2 0 3 6 2 2 2 1
6.400812724595 0.021801105639 0.042720631346 0.002944311709 0.015629658082 0.285687212506 -0.088263924683 -0.000548299003
3.167793332690 -0.095613408620 -0.109242428655 -0.010450068121 -0.063967389104 0.358913949434 -0.137258994504 0.001063691080
1.341703542578 0.274599856591 -0.024734012319 0.109519543853 -0.067544866326 0.326076466590 -0.221544327713 0.030739369071
0.545418416941 0.137056274402 -1.003647707301 -0.060402922899 -0.144585524038 0.224403593782 0.258114817153 0.504509433027
0.222221794449 -0.625184197271 2.351480103434 -0.531920972347 1.553520638132 0.097325359555 0.333724215761 0.222475088124
0.079830045424 -0.482184818124 -1.671373693342 -0.498668813865 -1.253104288811 0.009048926598 0.857995942810 0.894090639367
Ga SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q13
1
2 0 2 6 1 1 1