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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 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
      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