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Commit 7a272fca authored by Lauri Himanen's avatar Lauri Himanen
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Fixed issue in variable resolution in input files. The regular expression that... 

Fixed issue in variable resolution in input files. The regular expression that was used for matching variables was not correct.
parent 2a1f6303
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parser/parser-cp2k/cp2kparser/versions/cp2k262/inputparser.py
View file @ 7a272fca
......@@ -630,7 +630,7 @@ class CP2KInputParser(AbstractBaseParser):
input_set_removed.append(line)
# Place the variables
variable_pattern = r"\@\{(\w+)\}|@(\w+)"
variable_pattern = r"\$\{(\w+)\}|\$(\w+)"
compiled = re.compile(variable_pattern)
reserved = ("include", "set", "if", "endif")
input_variables_replaced = []
......
regtests/cp2k_2.6.2/geometries/input_xyz_variable/BASIS_SET 0 → 100644
View file @ 7a272fca
# =================================================================================================================================================================
#
# 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 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 -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
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