From 2254d362dcc9e3bd6caddce84a714e48dc2b99e0 Mon Sep 17 00:00:00 2001 From: Dynamics of Condensed Matter <30792324+DCM-Uni-Paderborn@users.noreply.github.com> Date: Sat, 6 Jun 2026 20:40:16 +0200 Subject: [PATCH] Restrict PTB UZH basis aliases to matching q values (#5367) Co-authored-by: Thomas D. Kuehne --- data/BASIS_TB_UZH | 4190 +-------------------------------------------- 1 file changed, 6 insertions(+), 4184 deletions(-) diff --git a/data/BASIS_TB_UZH b/data/BASIS_TB_UZH index b95aede158..eec80a3390 100644 --- a/data/BASIS_TB_UZH +++ b/data/BASIS_TB_UZH @@ -1,8 +1,10 @@ # CP2K BASIS_TB_UZH # Generated by tools/generate_tb_basis.py on 2026-05-15 10:45:45 UTC # -# Derived from BASIS_TB. This file expands the static TB basis blocks +# Derived from BASIS_TB. Most static TB basis blocks are expanded # over all available GTH q-values found in data/POTENTIAL_UZH. +# PTB vDZP entries are restricted to the valence charges implied by +# the PTB ECP/core partitioning. # # Use with: # BASIS_SET_FILE_NAME BASIS_TB_UZH @@ -12,6 +14,9 @@ # Basis aliases end in CP2K-style -qX. The same basis alias can be # paired with the corresponding GTH-PBE-qX, GTH-SCAN-qX, or # GTH-PBE0-qX potential if that potential exists in POTENTIAL_UZH. +# PTB vDZP and vDZP auxiliary aliases are only present when X matches +# the PTB valence electron count: H-Be use no PTB ECP, B-Rn use the +# core partitioning from the PTB .ecp source file. # # Sources: # - qvSZP: https://github.com/grimme-lab/qvSZP @ cd334a8954d4 @@ -9191,29 +9196,6 @@ He vDZP-GTH-q2 vDZP-PTB-GTH-q2 vDZP-UZH-q2 vDZP-PTB-UZH-q2 vDZP-q2 vDZP-PTB-q2 1.31004171260559 0.69698798444154 0.26500872537889 0.17848862875989 # -Li vDZP-GTH-q1 vDZP-PTB-GTH-q1 vDZP-UZH-q1 vDZP-PTB-UZH-q1 vDZP-q1 vDZP-PTB-q1 - 5 - 1 0 0 5 1 - 261.50439739581600 0.00799583726755 - 39.43506061259500 0.05875334576753 - 8.90300262890217 0.25101291903217 - 2.31212853673840 0.60113693039634 - 0.67356074052229 0.47826612463372 - 1 0 0 3 1 - 0.63793791938520 -0.14647292411481 - 0.06304721566501 0.82166105567420 - 0.02013493090791 0.03477351480312 - 1 0 0 2 1 - 0.02918768367475 1.06264588349763 - 0.01476282429905 1.09550971561002 - 2 1 1 3 1 - 1.60768580895060 0.08880833920607 - 0.26131361418622 0.42406669983542 - 0.07870444173143 0.73799824472803 - 3 2 2 2 1 - 0.24857370437093 0.69474351513714 - 0.08841584908186 0.78871535345461 -# Li vDZP-GTH-q3 vDZP-PTB-GTH-q3 vDZP-UZH-q3 vDZP-PTB-UZH-q3 vDZP-q3 vDZP-PTB-q3 5 1 0 0 5 1 @@ -9237,29 +9219,6 @@ Li vDZP-GTH-q3 vDZP-PTB-GTH-q3 vDZP-UZH-q3 vDZP-PTB-UZH-q3 vDZP-q3 vDZP-PTB-q3 0.24857370437093 0.69474351513714 0.08841584908186 0.78871535345461 # -Be vDZP-GTH-q2 vDZP-PTB-GTH-q2 vDZP-UZH-q2 vDZP-PTB-UZH-q2 vDZP-q2 vDZP-PTB-q2 - 5 - 1 0 0 5 1 - 510.03239806564198 0.00580518462478 - 76.40555679742870 0.04334204612532 - 17.25525050889280 0.18890814311390 - 4.58601001828676 0.46963357221986 - 1.35643051200906 0.39589657611661 - 1 0 0 3 1 - 1.62892337145868 -0.13449306713466 - 0.15848497479145 0.94473733185514 - 0.06390289245617 0.17103201207740 - 1 0 0 2 1 - 0.05698489884012 0.89365882553566 - 0.02915465387546 1.46300049922308 - 2 1 1 3 1 - 2.65889413452842 0.02530216475914 - 0.44937980083883 0.14490912494639 - 0.11306688013306 0.20055201871709 - 3 2 2 2 1 - 0.45808208002677 0.88139592654472 - 0.11829102321686 0.99342503664421 -# Be vDZP-GTH-q4 vDZP-PTB-GTH-q4 vDZP-UZH-q4 vDZP-PTB-UZH-q4 vDZP-q4 vDZP-PTB-q4 5 1 0 0 5 1 @@ -9415,34 +9374,6 @@ Ne vDZP-GTH-q8 vDZP-PTB-GTH-q8 vDZP-UZH-q8 vDZP-PTB-UZH-q8 vDZP-q8 vDZP-PTB-q8 1.67887704976757 0.56250136896444 0.41606029001401 1.45068674612465 # -Na vDZP-GTH-q1 vDZP-PTB-GTH-q1 vDZP-UZH-q1 vDZP-PTB-UZH-q1 vDZP-q1 vDZP-PTB-q1 - 6 - 1 0 0 4 1 - 17.85946997981430 -0.09463939536492 - 1.74158949195129 0.45436809475866 - 0.67121666241948 0.32611021963361 - 0.35674867988370 0.09973334828796 - 1 0 0 3 1 - 1.04053223861911 1.12892845996114 - 0.36358648117377 0.97127025441557 - 0.03078866998041 0.72502127786566 - 1 0 0 2 1 - 0.06338859472303 0.46107470631247 - 0.02788658995683 0.86521796775284 - 2 1 1 5 1 - 94.40890090774080 0.02228552040412 - 22.83303534391110 0.14109481433581 - 7.39230858998783 0.45645293583181 - 2.70048152381410 0.81193170113891 - 0.98004146972943 0.86563715920960 - 2 1 1 3 1 - 2.66729152820851 -0.00582446687886 - 0.33696084315213 0.52476934210516 - 0.05529798619057 0.01176723474665 - 3 2 2 2 1 - 0.31773628146180 0.21630574463780 - 0.05039944891191 1.08452052835648 -# Na vDZP-GTH-q9 vDZP-PTB-GTH-q9 vDZP-UZH-q9 vDZP-PTB-UZH-q9 vDZP-q9 vDZP-PTB-q9 6 1 0 0 4 1 @@ -9471,34 +9402,6 @@ Na vDZP-GTH-q9 vDZP-PTB-GTH-q9 vDZP-UZH-q9 vDZP-PTB-UZH-q9 vDZP-q9 vDZP-PTB-q9 0.31773628146180 0.21630574463780 0.05039944891191 1.08452052835648 # -Mg vDZP-GTH-q2 vDZP-PTB-GTH-q2 vDZP-UZH-q2 vDZP-PTB-UZH-q2 vDZP-q2 vDZP-PTB-q2 - 6 - 1 0 0 4 1 - 21.74607800086330 -0.10771241541720 - 2.05469396368200 0.60503994512868 - 0.77537820188092 0.35825321869125 - 0.64675505340166 0.12445658744773 - 1 0 0 3 1 - 1.51803587406501 0.95332530352338 - 0.62664847240920 0.88505284670920 - 0.06134246905614 0.66320059740563 - 1 0 0 2 1 - 0.11452578174218 1.10282115370117 - 0.04914379866761 1.26282719703476 - 2 1 1 5 1 - 98.14992157777129 0.02003053229727 - 22.98690177462540 0.13064596160131 - 7.07370441331353 0.41630590343910 - 2.35746336033344 0.66462157493623 - 0.77673708159032 0.46095327426371 - 2 1 1 3 1 - 3.77130181095380 -0.00803293456203 - 0.18916687464179 0.34036968859709 - 0.06841987929329 0.26012785633008 - 3 2 2 2 1 - 0.40180662503999 0.84662289296596 - 0.10244113400095 1.53389345856966 -# Mg vDZP-GTH-q10 vDZP-PTB-GTH-q10 vDZP-UZH-q10 vDZP-PTB-UZH-q10 vDZP-q10 vDZP-PTB-q10 6 1 0 0 4 1 @@ -9659,33 +9562,6 @@ Ar vDZP-GTH-q8 vDZP-PTB-GTH-q8 vDZP-UZH-q8 vDZP-PTB-UZH-q8 vDZP-q8 vDZP-PTB-q8 1.46781303780062 0.64446135417555 0.39939640339119 1.40142058317382 # -K vDZP-GTH-q1 vDZP-PTB-GTH-q1 vDZP-UZH-q1 vDZP-PTB-UZH-q1 vDZP-q1 vDZP-PTB-q1 - 6 - 1 0 0 4 1 - 2.71268213186389 -0.13812051119136 - 0.95952715923748 0.18364778713961 - 0.41586139628557 0.05450415142759 - 0.22242831782016 0.07999307219833 - 1 0 0 3 1 - 0.74583010869989 -0.01368488452055 - 0.44773652202939 0.50756962484200 - 0.02724296719349 0.91253620540386 - 1 0 0 2 1 - 0.03266068070296 0.73967270047434 - 0.02435181022705 1.10428898000803 - 2 1 1 4 1 - 10.06549914453940 -0.03849153742757 - 0.97401948104263 0.67433239386191 - 0.37459637225509 0.61253823587090 - 0.15692152090301 0.17252094323315 - 2 1 1 3 1 - 4.04201208801782 -0.00705982310044 - 0.08725909260753 0.07780637442196 - 0.05471425780053 0.68853753377834 - 3 2 2 2 1 - 0.86663859289364 0.50204010896671 - 0.15708599785399 1.05527187844400 -# K vDZP-GTH-q9 vDZP-PTB-GTH-q9 vDZP-UZH-q9 vDZP-PTB-UZH-q9 vDZP-q9 vDZP-PTB-q9 6 1 0 0 4 1 @@ -9713,33 +9589,6 @@ K vDZP-GTH-q9 vDZP-PTB-GTH-q9 vDZP-UZH-q9 vDZP-PTB-UZH-q9 vDZP-q9 vDZP-PTB-q9 0.86663859289364 0.50204010896671 0.15708599785399 1.05527187844400 # -Ca vDZP-GTH-q2 vDZP-PTB-GTH-q2 vDZP-UZH-q2 vDZP-PTB-UZH-q2 vDZP-q2 vDZP-PTB-q2 - 6 - 1 0 0 4 1 - 2.71930135153458 -0.07897864482061 - 1.88327565136819 0.18711586344335 - 0.64216390359787 0.58957864172118 - 0.33648786731667 0.37080423463247 - 1 0 0 3 1 - 3.02632432033794 -0.23362181761313 - 1.24228322650867 0.16601101841554 - 0.05348834828340 0.03585105567509 - 1 0 0 2 1 - 0.05837336749375 1.09442698040036 - 0.02992164232577 0.43115660500722 - 2 1 1 4 1 - 10.41151303960340 -0.02176110522196 - 1.18120185294167 0.30781915463470 - 0.47280654519721 0.26925698533868 - 0.20636367131387 0.06840670192198 - 2 1 1 3 1 - 1.10396352552999 -0.00936677856047 - 0.09221062601395 0.58863517499775 - 0.00765505912495 0.02865501889190 - 3 2 2 2 1 - 1.46657234954632 0.33301087727369 - 0.26154728943136 0.74033984673259 -# Ca vDZP-GTH-q10 vDZP-PTB-GTH-q10 vDZP-UZH-q10 vDZP-PTB-UZH-q10 vDZP-q10 vDZP-PTB-q10 6 1 0 0 4 1 @@ -9767,37 +9616,6 @@ Ca vDZP-GTH-q10 vDZP-PTB-GTH-q10 vDZP-UZH-q10 vDZP-PTB-UZH-q10 vDZP-q10 vDZP-PTB 1.46657234954632 0.33301087727369 0.26154728943136 0.74033984673259 # -Sc vDZP-GTH-q3 vDZP-PTB-GTH-q3 vDZP-UZH-q3 vDZP-PTB-UZH-q3 vDZP-q3 vDZP-PTB-q3 - 7 - 1 0 0 5 1 - 12.89452114022200 0.07923699646347 - 5.07168627418082 -0.45807862567480 - 1.16718189957694 0.33641287674614 - 0.66394201322798 0.33273637780030 - 0.30965457970730 0.21145691530569 - 1 0 0 2 1 - 1.04088576779648 0.46397829100782 - 0.56809700164918 0.43514857722701 - 1 0 0 2 1 - 0.07061769277942 1.48251591467513 - 0.02724840621890 0.63934811170800 - 2 1 1 4 1 - 6.36857849626273 -0.09354587372662 - 1.94900409744236 0.34123805016260 - 0.81530169456139 0.60118000938959 - 0.31381595982668 0.26960349575556 - 2 1 1 2 1 - 0.03771043051692 0.93603716388850 - 0.02684170477774 1.28831616027965 - 3 2 2 4 1 - 11.68722591127100 0.04865778335300 - 3.31475837972588 0.20222502882277 - 1.04633673839655 0.39678723176428 - 0.31396807314404 0.45851268200358 - 3 2 2 2 1 - 0.09636953522382 0.70504143649812 - 0.03105405678271 0.57836089330312 -# Sc vDZP-GTH-q11 vDZP-PTB-GTH-q11 vDZP-UZH-q11 vDZP-PTB-UZH-q11 vDZP-q11 vDZP-PTB-q11 7 1 0 0 5 1 @@ -9829,37 +9647,6 @@ Sc vDZP-GTH-q11 vDZP-PTB-GTH-q11 vDZP-UZH-q11 vDZP-PTB-UZH-q11 vDZP-q11 vDZP-PTB 0.09636953522382 0.70504143649812 0.03105405678271 0.57836089330312 # -Ti vDZP-GTH-q4 vDZP-PTB-GTH-q4 vDZP-UZH-q4 vDZP-PTB-UZH-q4 vDZP-q4 vDZP-PTB-q4 - 7 - 1 0 0 5 1 - 16.46134788675210 0.08201677493479 - 5.37138681552348 -0.65048044085125 - 1.44898575691435 0.53870653793520 - 0.63891955934770 0.45044095315703 - 0.24161915133880 0.15499586634672 - 1 0 0 2 1 - 1.05173644251615 0.62775679474626 - 0.58992828825718 0.48716457489837 - 1 0 0 2 1 - 0.07525074581042 1.66378052718901 - 0.02660202523021 0.39968906395030 - 2 1 1 4 1 - 7.12242965550207 -0.03787369172284 - 2.38315383662594 0.11497528075335 - 1.02887854776570 0.22123330808835 - 0.41606996153588 0.11754220011222 - 2 1 1 2 1 - 0.17944071963401 1.26989374712469 - 0.07670428426546 0.58524657878037 - 3 2 2 4 1 - 16.28552309723140 0.05771735967735 - 4.90318642998702 0.25338842870901 - 1.64428901493411 0.54586269955500 - 0.52528154771509 0.67460179985786 - 3 2 2 2 1 - 0.17009663919737 1.16623284190010 - 0.06410352526669 0.62264213138316 -# Ti vDZP-GTH-q12 vDZP-PTB-GTH-q12 vDZP-UZH-q12 vDZP-PTB-UZH-q12 vDZP-q12 vDZP-PTB-q12 7 1 0 0 5 1 @@ -9891,37 +9678,6 @@ Ti vDZP-GTH-q12 vDZP-PTB-GTH-q12 vDZP-UZH-q12 vDZP-PTB-UZH-q12 vDZP-q12 vDZP-PTB 0.17009663919737 1.16623284190010 0.06410352526669 0.62264213138316 # -V vDZP-GTH-q5 vDZP-PTB-GTH-q5 vDZP-UZH-q5 vDZP-PTB-UZH-q5 vDZP-q5 vDZP-PTB-q5 - 7 - 1 0 0 5 1 - 16.25531926521180 0.09402370898305 - 6.40506312769583 -0.53718705694831 - 1.45716362496246 0.52025892664288 - 0.49992642466690 0.12252074137193 - 0.30118541702128 0.07273667420759 - 1 0 0 2 1 - 1.01260541604380 1.09855032467762 - 0.54788695292482 0.60730336181495 - 1 0 0 2 1 - 0.09093367929907 1.59518955219796 - 0.03674429261580 0.94850869678013 - 2 1 1 4 1 - 8.10309857226256 -0.08123431841579 - 2.62983655913050 0.26700427583099 - 1.11220239039225 0.48598245814955 - 0.42981251093676 0.23801739651105 - 2 1 1 2 1 - 0.13417034420797 0.86531921156491 - 0.04554173170442 1.00151212422183 - 3 2 2 4 1 - 20.99185214759670 0.04794070901416 - 6.48297379515194 0.21806836847764 - 2.25960797765775 0.48300862482201 - 0.78738846133006 0.59600556861363 - 3 2 2 2 1 - 0.26629963537684 0.87332200929533 - 0.08584877524188 0.41245536803659 -# V vDZP-GTH-q13 vDZP-PTB-GTH-q13 vDZP-UZH-q13 vDZP-PTB-UZH-q13 vDZP-q13 vDZP-PTB-q13 7 1 0 0 5 1 @@ -9953,37 +9709,6 @@ V vDZP-GTH-q13 vDZP-PTB-GTH-q13 vDZP-UZH-q13 vDZP-PTB-UZH-q13 vDZP-q13 vDZP-PTB- 0.26629963537684 0.87332200929533 0.08584877524188 0.41245536803659 # -Cr vDZP-GTH-q6 vDZP-PTB-GTH-q6 vDZP-UZH-q6 vDZP-PTB-UZH-q6 vDZP-q6 vDZP-PTB-q6 - 7 - 1 0 0 5 1 - 19.32680787292250 0.11592874651912 - 6.89535208009382 -0.78998158930167 - 1.86964026714073 0.56370733898981 - 0.84380644554559 0.44519726797582 - 0.31158687748316 0.07064862014291 - 1 0 0 2 1 - 1.22614416711021 1.43041269371650 - 0.53678436167190 0.81720056104164 - 1 0 0 2 1 - 0.10368745519101 1.27836223651230 - 0.04045394357016 0.99883813719587 - 2 1 1 4 1 - 9.27497330456402 -0.06762688213562 - 2.83480321710681 0.24849124843791 - 1.18867190475823 0.41830925099012 - 0.45267245247641 0.19064323795998 - 2 1 1 2 1 - 0.09994344191099 0.57280581745567 - 0.02069064988174 0.82984610927155 - 3 2 2 4 1 - 25.34351844331460 0.04340925018928 - 7.83719467408049 0.20857175145185 - 2.70373099074046 0.48128031587781 - 0.92332933226103 0.60016772944583 - 3 2 2 2 1 - 0.30172903723061 1.14871930649289 - 0.09565911822765 0.61042813438153 -# Cr vDZP-GTH-q14 vDZP-PTB-GTH-q14 vDZP-UZH-q14 vDZP-PTB-UZH-q14 vDZP-q14 vDZP-PTB-q14 7 1 0 0 5 1 @@ -10015,37 +9740,6 @@ Cr vDZP-GTH-q14 vDZP-PTB-GTH-q14 vDZP-UZH-q14 vDZP-PTB-UZH-q14 vDZP-q14 vDZP-PTB 0.30172903723061 1.14871930649289 0.09565911822765 0.61042813438153 # -Mn vDZP-GTH-q7 vDZP-PTB-GTH-q7 vDZP-UZH-q7 vDZP-PTB-UZH-q7 vDZP-q7 vDZP-PTB-q7 - 7 - 1 0 0 5 1 - 20.84322807999790 0.10340237715420 - 7.76041941914538 -0.65614163775938 - 1.90451641354455 0.66579878807813 - 1.00132043389870 0.39652242850330 - 0.48193747251495 0.29202415473311 - 1 0 0 2 1 - 1.26826842040354 1.56549703836760 - 0.85724121387644 1.20132318880764 - 1 0 0 2 1 - 0.10914002879329 1.45774187387780 - 0.04531899244631 1.35768054818473 - 2 1 1 4 1 - 10.51243686814350 -0.09755699918071 - 3.09907313576863 0.37516917268618 - 1.32294883198538 0.59722785164620 - 0.52705531006680 0.27972639246436 - 2 1 1 2 1 - 0.34450706025663 0.62379051234458 - 0.11836136129767 1.25085230963117 - 3 2 2 4 1 - 31.81822745699660 0.04704772648557 - 10.03742166665480 0.23835879351996 - 3.53451641789282 0.57957695805034 - 1.24976177337415 0.75547266621107 - 3 2 2 2 1 - 0.41966381216195 1.10745664921737 - 0.13148965843529 0.62590728369744 -# Mn vDZP-GTH-q15 vDZP-PTB-GTH-q15 vDZP-UZH-q15 vDZP-PTB-UZH-q15 vDZP-q15 vDZP-PTB-q15 7 1 0 0 5 1 @@ -10077,37 +9771,6 @@ Mn vDZP-GTH-q15 vDZP-PTB-GTH-q15 vDZP-UZH-q15 vDZP-PTB-UZH-q15 vDZP-q15 vDZP-PTB 0.41966381216195 1.10745664921737 0.13148965843529 0.62590728369744 # -Fe vDZP-GTH-q8 vDZP-PTB-GTH-q8 vDZP-UZH-q8 vDZP-PTB-UZH-q8 vDZP-q8 vDZP-PTB-q8 - 7 - 1 0 0 5 1 - 22.35865515118280 0.09287154036702 - 8.72672225604981 -0.54317568789946 - 1.88351134604455 0.78800819137279 - 0.89809882976288 0.50611833990866 - 0.49914149535421 0.15146793789376 - 1 0 0 2 1 - 1.41467273311613 1.04809087853283 - 0.83896996170349 0.70194470861747 - 1 0 0 2 1 - 0.12696718990040 1.11058466398698 - 0.04829768698887 0.96018311442435 - 2 1 1 4 1 - 11.73733579650450 -0.08745707152439 - 3.49174055835389 0.32119493033926 - 1.51967031405616 0.52591423049659 - 0.61223024503663 0.26369095476061 - 2 1 1 2 1 - 0.27074051274984 0.80289064629775 - 0.11095652050469 0.61497188931359 - 3 2 2 4 1 - 37.60243651355110 0.03578806279288 - 11.98046902143030 0.18525683650375 - 4.31586284795567 0.45551803442694 - 1.58381766186133 0.61035560022035 - 3 2 2 2 1 - 0.54835725627918 1.54496607678618 - 0.17147736060513 0.81047684997795 -# Fe vDZP-GTH-q16 vDZP-PTB-GTH-q16 vDZP-UZH-q16 vDZP-PTB-UZH-q16 vDZP-q16 vDZP-PTB-q16 7 1 0 0 5 1 @@ -10139,37 +9802,6 @@ Fe vDZP-GTH-q16 vDZP-PTB-GTH-q16 vDZP-UZH-q16 vDZP-PTB-UZH-q16 vDZP-q16 vDZP-PTB 0.54835725627918 1.54496607678618 0.17147736060513 0.81047684997795 # -Co vDZP-GTH-q9 vDZP-PTB-GTH-q9 vDZP-UZH-q9 vDZP-PTB-UZH-q9 vDZP-q9 vDZP-PTB-q9 - 7 - 1 0 0 5 1 - 25.33531569447650 0.08776685596088 - 9.48835505477761 -0.55069271662884 - 2.10577086610054 0.73120856924089 - 1.15274156309727 0.43559123122510 - 0.60013465190793 0.26097232685217 - 1 0 0 2 1 - 1.72859304839944 0.74373875233590 - 0.96513540878636 0.94414997295050 - 1 0 0 2 1 - 0.13821753788742 1.15225617871082 - 0.04879961952518 1.32278851401508 - 2 1 1 4 1 - 13.01984682559910 -0.10668776882248 - 3.89856912823919 0.37928721119862 - 1.69191204174019 0.64607046769059 - 0.66319432699957 0.32108002284182 - 2 1 1 2 1 - 0.26623373627113 0.51671355194193 - 0.08768260228564 0.61054482275711 - 3 2 2 4 1 - 46.46718650209140 0.03673893665689 - 14.84472796296420 0.20640098691930 - 5.32478191031256 0.54596470396213 - 1.94619301996447 0.77231395163112 - 3 2 2 2 1 - 0.66369776655582 1.76484125813582 - 0.19753870309246 0.98195944623687 -# Co vDZP-GTH-q17 vDZP-PTB-GTH-q17 vDZP-UZH-q17 vDZP-PTB-UZH-q17 vDZP-q17 vDZP-PTB-q17 7 1 0 0 5 1 @@ -10201,37 +9833,6 @@ Co vDZP-GTH-q17 vDZP-PTB-GTH-q17 vDZP-UZH-q17 vDZP-PTB-UZH-q17 vDZP-q17 vDZP-PTB 0.66369776655582 1.76484125813582 0.19753870309246 0.98195944623687 # -Ni vDZP-GTH-q10 vDZP-PTB-GTH-q10 vDZP-UZH-q10 vDZP-PTB-UZH-q10 vDZP-q10 vDZP-PTB-q10 - 7 - 1 0 0 5 1 - 28.11730732894420 0.09505420404104 - 10.32311414620670 -0.61935237895683 - 2.26650133474259 0.90304606755268 - 1.03169833800425 0.57266997193393 - 0.42976311647691 0.10793611213821 - 1 0 0 2 1 - 1.58509611644903 0.53647182118217 - 0.92768842598673 0.46647052779655 - 1 0 0 2 1 - 0.14272398169983 1.05293513267987 - 0.05228856232057 0.85222907122763 - 2 1 1 4 1 - 14.64926342737870 -0.12357223482610 - 4.48724855527863 0.37304939848460 - 1.92652220191562 0.66661869449638 - 0.75557118236434 0.33435769229532 - 2 1 1 2 1 - 0.32092333803000 1.10979690050587 - 0.12459743876234 1.06398612524992 - 3 2 2 4 1 - 55.79559687333020 0.03201625499259 - 17.67171344282220 0.20655852433551 - 6.45888437059916 0.57688073656840 - 2.37544958031449 0.85363297804915 - 3 2 2 2 1 - 0.80859790677381 1.57700498329423 - 0.23925620943067 0.90405726655559 -# Ni vDZP-GTH-q18 vDZP-PTB-GTH-q18 vDZP-UZH-q18 vDZP-PTB-UZH-q18 vDZP-q18 vDZP-PTB-q18 7 1 0 0 5 1 @@ -10263,68 +9864,6 @@ Ni vDZP-GTH-q18 vDZP-PTB-GTH-q18 vDZP-UZH-q18 vDZP-PTB-UZH-q18 vDZP-q18 vDZP-PTB 0.80859790677381 1.57700498329423 0.23925620943067 0.90405726655559 # -Cu vDZP-GTH-q1 vDZP-PTB-GTH-q1 vDZP-UZH-q1 vDZP-PTB-UZH-q1 vDZP-q1 vDZP-PTB-q1 - 7 - 1 0 0 5 1 - 30.09565446477430 0.08811100245007 - 11.18946541511800 -0.56686461828878 - 2.54145211839000 0.69060161301736 - 1.29051076402860 0.52664298701505 - 0.60896181565802 0.13222784236211 - 1 0 0 2 1 - 2.01843047851479 0.94619474434395 - 0.84913897488191 0.96185281588315 - 1 0 0 2 1 - 0.15560925102827 1.20550559118007 - 0.05510026391554 1.04027558121653 - 2 1 1 4 1 - 16.19791689693360 -0.10594597322005 - 4.48790831337277 0.42541791364921 - 1.92836607764851 0.64263277956942 - 0.76394323655501 0.29231792166928 - 2 1 1 2 1 - 0.29984022763203 1.29285682139400 - 0.11677340339326 1.06120557154719 - 3 2 2 4 1 - 60.48729793891020 0.03202632734980 - 19.23304640566050 0.18697491741799 - 6.96509068982110 0.51938775298484 - 2.56890337251232 0.76242581965170 - 3 2 2 2 1 - 0.87580962813436 0.87787766351299 - 0.25769050917147 0.51299172870086 -# -Cu vDZP-GTH-q11 vDZP-PTB-GTH-q11 vDZP-UZH-q11 vDZP-PTB-UZH-q11 vDZP-q11 vDZP-PTB-q11 - 7 - 1 0 0 5 1 - 30.09565446477430 0.08811100245007 - 11.18946541511800 -0.56686461828878 - 2.54145211839000 0.69060161301736 - 1.29051076402860 0.52664298701505 - 0.60896181565802 0.13222784236211 - 1 0 0 2 1 - 2.01843047851479 0.94619474434395 - 0.84913897488191 0.96185281588315 - 1 0 0 2 1 - 0.15560925102827 1.20550559118007 - 0.05510026391554 1.04027558121653 - 2 1 1 4 1 - 16.19791689693360 -0.10594597322005 - 4.48790831337277 0.42541791364921 - 1.92836607764851 0.64263277956942 - 0.76394323655501 0.29231792166928 - 2 1 1 2 1 - 0.29984022763203 1.29285682139400 - 0.11677340339326 1.06120557154719 - 3 2 2 4 1 - 60.48729793891020 0.03202632734980 - 19.23304640566050 0.18697491741799 - 6.96509068982110 0.51938775298484 - 2.56890337251232 0.76242581965170 - 3 2 2 2 1 - 0.87580962813436 0.87787766351299 - 0.25769050917147 0.51299172870086 -# Cu vDZP-GTH-q19 vDZP-PTB-GTH-q19 vDZP-UZH-q19 vDZP-PTB-UZH-q19 vDZP-q19 vDZP-PTB-q19 7 1 0 0 5 1 @@ -10356,68 +9895,6 @@ Cu vDZP-GTH-q19 vDZP-PTB-GTH-q19 vDZP-UZH-q19 vDZP-PTB-UZH-q19 vDZP-q19 vDZP-PTB 0.87580962813436 0.87787766351299 0.25769050917147 0.51299172870086 # -Zn vDZP-GTH-q2 vDZP-PTB-GTH-q2 vDZP-UZH-q2 vDZP-PTB-UZH-q2 vDZP-q2 vDZP-PTB-q2 - 7 - 1 0 0 5 1 - 33.87447371437470 0.07127761693686 - 11.97262295636660 -0.50675872975392 - 2.96171439597715 0.49337899869900 - 1.82998191248983 0.30731214036636 - 0.87055473573161 0.24910839786817 - 1 0 0 2 1 - 1.73920386067503 1.18912658403212 - 0.78495810680974 0.34049714968923 - 1 0 0 2 1 - 0.17377748283136 1.05616686670472 - 0.05893615761193 0.87558410260792 - 2 1 1 4 1 - 18.42885273653570 -0.07278325437048 - 4.75782851619193 0.32048700618572 - 2.05150491110326 0.46495512339692 - 0.81129009016039 0.20207242769481 - 2 1 1 2 1 - 0.28032952742908 0.29068071343548 - 0.07496762940887 0.34083269265429 - 3 2 2 4 1 - 69.34578392022691 0.03889447576834 - 22.34464346303680 0.22593676000861 - 8.23007374675793 0.62519911729520 - 3.12960763764773 0.94243031594423 - 3 2 2 2 1 - 1.11544534423824 1.30003906394749 - 0.35043843385345 0.72542857805596 -# -Zn vDZP-GTH-q12 vDZP-PTB-GTH-q12 vDZP-UZH-q12 vDZP-PTB-UZH-q12 vDZP-q12 vDZP-PTB-q12 - 7 - 1 0 0 5 1 - 33.87447371437470 0.07127761693686 - 11.97262295636660 -0.50675872975392 - 2.96171439597715 0.49337899869900 - 1.82998191248983 0.30731214036636 - 0.87055473573161 0.24910839786817 - 1 0 0 2 1 - 1.73920386067503 1.18912658403212 - 0.78495810680974 0.34049714968923 - 1 0 0 2 1 - 0.17377748283136 1.05616686670472 - 0.05893615761193 0.87558410260792 - 2 1 1 4 1 - 18.42885273653570 -0.07278325437048 - 4.75782851619193 0.32048700618572 - 2.05150491110326 0.46495512339692 - 0.81129009016039 0.20207242769481 - 2 1 1 2 1 - 0.28032952742908 0.29068071343548 - 0.07496762940887 0.34083269265429 - 3 2 2 4 1 - 69.34578392022691 0.03889447576834 - 22.34464346303680 0.22593676000861 - 8.23007374675793 0.62519911729520 - 3.12960763764773 0.94243031594423 - 3 2 2 2 1 - 1.11544534423824 1.30003906394749 - 0.35043843385345 0.72542857805596 -# Zn vDZP-GTH-q20 vDZP-PTB-GTH-q20 vDZP-UZH-q20 vDZP-PTB-UZH-q20 vDZP-q20 vDZP-PTB-q20 7 1 0 0 5 1 @@ -10471,50 +9948,6 @@ Ga vDZP-GTH-q3 vDZP-PTB-GTH-q3 vDZP-UZH-q3 vDZP-PTB-UZH-q3 vDZP-q3 vDZP-PTB-q3 0.43413675870495 0.63072429303666 0.13643695079330 1.73537644005718 # -Ga vDZP-GTH-q13 vDZP-PTB-GTH-q13 vDZP-UZH-q13 vDZP-PTB-UZH-q13 vDZP-q13 vDZP-PTB-q13 - 5 - 1 0 0 4 1 - 3.46185109971212 0.08659663469784 - 1.67337427182544 -0.27058736269094 - 0.21131836801432 0.35181939401313 - 0.09782815329546 0.28541668684396 - 1 0 0 2 1 - 0.15162701073289 0.29790265007581 - 0.05560437627029 0.81145921232639 - 2 1 1 4 1 - 1.22407219691830 -0.14233424735505 - 0.57034068702107 0.15630095727994 - 0.17634218191662 0.41423347326142 - 0.06933812705901 0.18720256434825 - 2 1 1 2 1 - 0.10320214866793 0.78168020065060 - 0.03252136206804 1.13990410234366 - 3 2 2 2 1 - 0.43413675870495 0.63072429303666 - 0.13643695079330 1.73537644005718 -# -Ga vDZP-GTH-q21 vDZP-PTB-GTH-q21 vDZP-UZH-q21 vDZP-PTB-UZH-q21 vDZP-q21 vDZP-PTB-q21 - 5 - 1 0 0 4 1 - 3.46185109971212 0.08659663469784 - 1.67337427182544 -0.27058736269094 - 0.21131836801432 0.35181939401313 - 0.09782815329546 0.28541668684396 - 1 0 0 2 1 - 0.15162701073289 0.29790265007581 - 0.05560437627029 0.81145921232639 - 2 1 1 4 1 - 1.22407219691830 -0.14233424735505 - 0.57034068702107 0.15630095727994 - 0.17634218191662 0.41423347326142 - 0.06933812705901 0.18720256434825 - 2 1 1 2 1 - 0.10320214866793 0.78168020065060 - 0.03252136206804 1.13990410234366 - 3 2 2 2 1 - 0.43413675870495 0.63072429303666 - 0.13643695079330 1.73537644005718 -# Ge vDZP-GTH-q4 vDZP-PTB-GTH-q4 vDZP-UZH-q4 vDZP-PTB-UZH-q4 vDZP-q4 vDZP-PTB-q4 5 1 0 0 4 1 @@ -10537,50 +9970,6 @@ Ge vDZP-GTH-q4 vDZP-PTB-GTH-q4 vDZP-UZH-q4 vDZP-PTB-UZH-q4 vDZP-q4 vDZP-PTB-q4 0.37000963311976 1.07125850340278 0.13297620139785 1.06036050672317 # -Ge vDZP-GTH-q14 vDZP-PTB-GTH-q14 vDZP-UZH-q14 vDZP-PTB-UZH-q14 vDZP-q14 vDZP-PTB-q14 - 5 - 1 0 0 4 1 - 3.21749610168837 0.22095701343811 - 1.91816657264174 -0.51168375371952 - 0.21490386425982 0.83162235501322 - 0.06758993032021 0.20501895867410 - 1 0 0 2 1 - 0.46569625876095 0.24271531618674 - 0.06017402512043 1.57035045611352 - 2 1 1 4 1 - 3.91417955704658 0.07144887754424 - 2.34646863055538 -0.19601425378984 - 0.27386111194410 0.72247797662707 - 0.10599007127312 0.31980908157058 - 2 1 1 2 1 - 0.20213506516904 0.21931759624270 - 0.06121468711745 1.97374282491186 - 3 2 2 2 1 - 0.37000963311976 1.07125850340278 - 0.13297620139785 1.06036050672317 -# -Ge vDZP-GTH-q22 vDZP-PTB-GTH-q22 vDZP-UZH-q22 vDZP-PTB-UZH-q22 vDZP-q22 vDZP-PTB-q22 - 5 - 1 0 0 4 1 - 3.21749610168837 0.22095701343811 - 1.91816657264174 -0.51168375371952 - 0.21490386425982 0.83162235501322 - 0.06758993032021 0.20501895867410 - 1 0 0 2 1 - 0.46569625876095 0.24271531618674 - 0.06017402512043 1.57035045611352 - 2 1 1 4 1 - 3.91417955704658 0.07144887754424 - 2.34646863055538 -0.19601425378984 - 0.27386111194410 0.72247797662707 - 0.10599007127312 0.31980908157058 - 2 1 1 2 1 - 0.20213506516904 0.21931759624270 - 0.06121468711745 1.97374282491186 - 3 2 2 2 1 - 0.37000963311976 1.07125850340278 - 0.13297620139785 1.06036050672317 -# As vDZP-GTH-q5 vDZP-PTB-GTH-q5 vDZP-UZH-q5 vDZP-PTB-UZH-q5 vDZP-q5 vDZP-PTB-q5 5 1 0 0 4 1 @@ -10603,50 +9992,6 @@ As vDZP-GTH-q5 vDZP-PTB-GTH-q5 vDZP-UZH-q5 vDZP-PTB-UZH-q5 vDZP-q5 vDZP-PTB-q5 0.31448793886867 0.83154753912943 0.21849396522834 1.03342386774801 # -As vDZP-GTH-q15 vDZP-PTB-GTH-q15 vDZP-UZH-q15 vDZP-PTB-UZH-q15 vDZP-q15 vDZP-PTB-q15 - 5 - 1 0 0 4 1 - 3.50769364294998 0.15803185398044 - 1.88838302598839 -0.49080579597433 - 0.28811124045649 0.72954089315857 - 0.14318008806770 0.32667357975918 - 1 0 0 2 1 - 0.35243851422572 0.16879237413168 - 0.07312649850488 1.05877971083647 - 2 1 1 4 1 - 1.35825540905118 -0.16506103856338 - 0.93464770281400 0.15411956845017 - 0.29265443765106 0.26975277091687 - 0.12292731860645 0.17450922823786 - 2 1 1 2 1 - 0.11876753713984 0.87868099769832 - 0.04760510369711 1.16234289218782 - 3 2 2 2 1 - 0.31448793886867 0.83154753912943 - 0.21849396522834 1.03342386774801 -# -As vDZP-GTH-q23 vDZP-PTB-GTH-q23 vDZP-UZH-q23 vDZP-PTB-UZH-q23 vDZP-q23 vDZP-PTB-q23 - 5 - 1 0 0 4 1 - 3.50769364294998 0.15803185398044 - 1.88838302598839 -0.49080579597433 - 0.28811124045649 0.72954089315857 - 0.14318008806770 0.32667357975918 - 1 0 0 2 1 - 0.35243851422572 0.16879237413168 - 0.07312649850488 1.05877971083647 - 2 1 1 4 1 - 1.35825540905118 -0.16506103856338 - 0.93464770281400 0.15411956845017 - 0.29265443765106 0.26975277091687 - 0.12292731860645 0.17450922823786 - 2 1 1 2 1 - 0.11876753713984 0.87868099769832 - 0.04760510369711 1.16234289218782 - 3 2 2 2 1 - 0.31448793886867 0.83154753912943 - 0.21849396522834 1.03342386774801 -# Se vDZP-GTH-q6 vDZP-PTB-GTH-q6 vDZP-UZH-q6 vDZP-PTB-UZH-q6 vDZP-q6 vDZP-PTB-q6 5 1 0 0 4 1 @@ -10669,50 +10014,6 @@ Se vDZP-GTH-q6 vDZP-PTB-GTH-q6 vDZP-UZH-q6 vDZP-PTB-UZH-q6 vDZP-q6 vDZP-PTB-q6 0.36759750262963 1.06090973518118 0.22301318743399 0.89301458429176 # -Se vDZP-GTH-q16 vDZP-PTB-GTH-q16 vDZP-UZH-q16 vDZP-PTB-UZH-q16 vDZP-q16 vDZP-PTB-q16 - 5 - 1 0 0 4 1 - 3.65086573059395 0.23145744496794 - 2.21090360918759 -0.56353385515515 - 0.33517092815025 0.72986207384507 - 0.15163883673408 0.31565716524495 - 1 0 0 2 1 - 0.59963882217341 0.12602515734170 - 0.07558213426426 1.06925257904117 - 2 1 1 4 1 - 1.50714825743864 -0.16260542240832 - 0.91336741463632 0.18349991828310 - 0.34122197869817 0.37223532153097 - 0.15043258727079 0.27195900360554 - 2 1 1 2 1 - 0.15708285449003 0.53081630571170 - 0.06127242688510 1.59839118385804 - 3 2 2 2 1 - 0.36759750262963 1.06090973518118 - 0.22301318743399 0.89301458429176 -# -Se vDZP-GTH-q24 vDZP-PTB-GTH-q24 vDZP-UZH-q24 vDZP-PTB-UZH-q24 vDZP-q24 vDZP-PTB-q24 - 5 - 1 0 0 4 1 - 3.65086573059395 0.23145744496794 - 2.21090360918759 -0.56353385515515 - 0.33517092815025 0.72986207384507 - 0.15163883673408 0.31565716524495 - 1 0 0 2 1 - 0.59963882217341 0.12602515734170 - 0.07558213426426 1.06925257904117 - 2 1 1 4 1 - 1.50714825743864 -0.16260542240832 - 0.91336741463632 0.18349991828310 - 0.34122197869817 0.37223532153097 - 0.15043258727079 0.27195900360554 - 2 1 1 2 1 - 0.15708285449003 0.53081630571170 - 0.06127242688510 1.59839118385804 - 3 2 2 2 1 - 0.36759750262963 1.06090973518118 - 0.22301318743399 0.89301458429176 -# Br vDZP-GTH-q7 vDZP-PTB-GTH-q7 vDZP-UZH-q7 vDZP-PTB-UZH-q7 vDZP-q7 vDZP-PTB-q7 5 1 0 0 4 1 @@ -10735,50 +10036,6 @@ Br vDZP-GTH-q7 vDZP-PTB-GTH-q7 vDZP-UZH-q7 vDZP-PTB-UZH-q7 vDZP-q7 vDZP-PTB-q7 0.44243814664273 1.15867276826642 0.24584901879465 1.02136622781895 # -Br vDZP-GTH-q17 vDZP-PTB-GTH-q17 vDZP-UZH-q17 vDZP-PTB-UZH-q17 vDZP-q17 vDZP-PTB-q17 - 5 - 1 0 0 4 1 - 4.21401463500795 0.16569202846995 - 2.41218869859389 -0.47687719321811 - 0.39106702701028 0.71029960203002 - 0.16467425270450 0.36209303636074 - 1 0 0 2 1 - 0.48559966469697 0.14582587759269 - 0.07459899460523 0.76808735869010 - 2 1 1 4 1 - 1.78994725314441 -0.20735682820073 - 1.29203618741253 0.18610796920433 - 0.44938325215957 0.33252433319548 - 0.19459016732936 0.30377872105373 - 2 1 1 2 1 - 0.12275975996677 0.80413473419575 - 0.06673862573068 1.31991952670031 - 3 2 2 2 1 - 0.44243814664273 1.15867276826642 - 0.24584901879465 1.02136622781895 -# -Br vDZP-GTH-q25 vDZP-PTB-GTH-q25 vDZP-UZH-q25 vDZP-PTB-UZH-q25 vDZP-q25 vDZP-PTB-q25 - 5 - 1 0 0 4 1 - 4.21401463500795 0.16569202846995 - 2.41218869859389 -0.47687719321811 - 0.39106702701028 0.71029960203002 - 0.16467425270450 0.36209303636074 - 1 0 0 2 1 - 0.48559966469697 0.14582587759269 - 0.07459899460523 0.76808735869010 - 2 1 1 4 1 - 1.78994725314441 -0.20735682820073 - 1.29203618741253 0.18610796920433 - 0.44938325215957 0.33252433319548 - 0.19459016732936 0.30377872105373 - 2 1 1 2 1 - 0.12275975996677 0.80413473419575 - 0.06673862573068 1.31991952670031 - 3 2 2 2 1 - 0.44243814664273 1.15867276826642 - 0.24584901879465 1.02136622781895 -# Kr vDZP-GTH-q8 vDZP-PTB-GTH-q8 vDZP-UZH-q8 vDZP-PTB-UZH-q8 vDZP-q8 vDZP-PTB-q8 5 1 0 0 4 1 @@ -10801,77 +10058,6 @@ Kr vDZP-GTH-q8 vDZP-PTB-GTH-q8 vDZP-UZH-q8 vDZP-PTB-UZH-q8 vDZP-q8 vDZP-PTB-q8 0.52630128530986 1.17441832861239 0.20310026678650 0.97530288483346 # -Kr vDZP-GTH-q18 vDZP-PTB-GTH-q18 vDZP-UZH-q18 vDZP-PTB-UZH-q18 vDZP-q18 vDZP-PTB-q18 - 5 - 1 0 0 4 1 - 3.98651144063636 0.29055995702397 - 2.94390174479250 -0.51611102992428 - 0.42990186672738 0.56497158669987 - 0.15182183889992 0.27235169491091 - 1 0 0 2 1 - 0.33471181296761 0.19305421033490 - 0.11174516891054 0.89754636177110 - 2 1 1 4 1 - 2.15395768619348 -0.17856542389596 - 1.28374868554691 0.17271544361119 - 0.50168556173059 0.40070071592933 - 0.23752026797651 0.31652819861337 - 2 1 1 2 1 - 0.14011316117246 0.94035713814503 - 0.08920490864238 0.84692222477523 - 3 2 2 2 1 - 0.52630128530986 1.17441832861239 - 0.20310026678650 0.97530288483346 -# -Kr vDZP-GTH-q26 vDZP-PTB-GTH-q26 vDZP-UZH-q26 vDZP-PTB-UZH-q26 vDZP-q26 vDZP-PTB-q26 - 5 - 1 0 0 4 1 - 3.98651144063636 0.29055995702397 - 2.94390174479250 -0.51611102992428 - 0.42990186672738 0.56497158669987 - 0.15182183889992 0.27235169491091 - 1 0 0 2 1 - 0.33471181296761 0.19305421033490 - 0.11174516891054 0.89754636177110 - 2 1 1 4 1 - 2.15395768619348 -0.17856542389596 - 1.28374868554691 0.17271544361119 - 0.50168556173059 0.40070071592933 - 0.23752026797651 0.31652819861337 - 2 1 1 2 1 - 0.14011316117246 0.94035713814503 - 0.08920490864238 0.84692222477523 - 3 2 2 2 1 - 0.52630128530986 1.17441832861239 - 0.20310026678650 0.97530288483346 -# -Rb vDZP-GTH-q1 vDZP-PTB-GTH-q1 vDZP-UZH-q1 vDZP-PTB-UZH-q1 vDZP-q1 vDZP-PTB-q1 - 6 - 1 0 0 4 1 - 3.86999959984632 0.12231988858184 - 2.13090463610438 -0.66684683108045 - 0.73800202678327 0.41804690608718 - 0.40952874283887 0.51612189822251 - 1 0 0 3 1 - 1.35058072675788 0.44122899316401 - 0.67212346140712 -0.18018319114277 - 0.21502604019343 0.94098889720967 - 1 0 0 2 1 - 0.04172757369765 0.19482323237311 - 0.01817308536683 0.24078490810816 - 2 1 1 4 1 - 2.76741041751077 -0.10099146105584 - 0.69027927251483 0.52310211233006 - 0.27213468648757 0.50958615625713 - 0.09986131422309 0.10528135689940 - 2 1 1 3 1 - 0.48386842591808 -0.02196731939275 - 0.06499033909308 0.19219856324390 - 0.02634416703649 0.25477880308736 - 3 2 2 2 1 - 0.48295290859184 0.81491894565440 - 0.11859968012606 1.16027248170116 -# Rb vDZP-GTH-q9 vDZP-PTB-GTH-q9 vDZP-UZH-q9 vDZP-PTB-UZH-q9 vDZP-q9 vDZP-PTB-q9 6 1 0 0 4 1 @@ -10899,33 +10085,6 @@ Rb vDZP-GTH-q9 vDZP-PTB-GTH-q9 vDZP-UZH-q9 vDZP-PTB-UZH-q9 vDZP-q9 vDZP-PTB-q9 0.48295290859184 0.81491894565440 0.11859968012606 1.16027248170116 # -Sr vDZP-GTH-q2 vDZP-PTB-GTH-q2 vDZP-UZH-q2 vDZP-PTB-UZH-q2 vDZP-q2 vDZP-PTB-q2 - 6 - 1 0 0 4 1 - 1.69270663745913 -0.39334174806658 - 1.14979578577212 0.20840781014777 - 0.66913147793161 0.41056047376593 - 0.24822007672481 0.22356894003551 - 1 0 0 3 1 - 1.88626651140734 0.40323519358777 - 0.40016439015645 -0.07724477489898 - 0.08792861720296 0.26402051584613 - 1 0 0 2 1 - 0.05944319681039 1.17340953385752 - 0.02858468610238 1.21411471117826 - 2 1 1 4 1 - 2.80664769930485 -0.05921092742353 - 0.81937652470222 0.26353148300848 - 0.34815826779669 0.25383919808324 - 0.14600364696159 0.05472601882252 - 2 1 1 3 1 - 0.93515049825408 -0.00991794392130 - 0.08778635697440 0.73145492127529 - 0.04542099313277 0.22791628350655 - 3 2 2 2 1 - 0.68840635289951 0.49090353771225 - 0.19270464701530 0.76366268445169 -# Sr vDZP-GTH-q10 vDZP-PTB-GTH-q10 vDZP-UZH-q10 vDZP-PTB-UZH-q10 vDZP-q10 vDZP-PTB-q10 6 1 0 0 4 1 @@ -10953,37 +10112,6 @@ Sr vDZP-GTH-q10 vDZP-PTB-GTH-q10 vDZP-UZH-q10 vDZP-PTB-UZH-q10 vDZP-q10 vDZP-PTB 0.68840635289951 0.49090353771225 0.19270464701530 0.76366268445169 # -Y vDZP-GTH-q3 vDZP-PTB-GTH-q3 vDZP-UZH-q3 vDZP-PTB-UZH-q3 vDZP-q3 vDZP-PTB-q3 - 7 - 1 0 0 5 1 - 7.29654989194619 0.19534178978411 - 2.68842218559690 -1.83835917184801 - 2.17764257238795 1.02395089889483 - 0.65909068358307 0.67761251620615 - 0.31800031309769 0.28680325376023 - 1 0 0 2 1 - 0.67481295746716 0.58566528548773 - 0.29035336261769 0.29207205207443 - 1 0 0 2 1 - 0.06166782374830 1.47113978437390 - 0.02567351221369 0.43408928593016 - 2 1 1 4 1 - 2.41307390589255 -0.89610990134957 - 1.99111833544543 0.92091488321138 - 0.64488502899150 0.74724980099414 - 0.26215814951495 0.35896757824514 - 2 1 1 2 1 - 0.09025183444311 1.58769459978120 - 0.03873454087454 1.12498916980766 - 3 2 2 4 1 - 2.64066708228761 -0.05141032946211 - 1.37723169328023 0.25969160973762 - 0.52117030350539 0.64767013497710 - 0.19131794567712 0.72277203217054 - 3 2 2 2 1 - 0.06656117195178 0.63557553406114 - 0.02105871401347 0.21319885282143 -# Y vDZP-GTH-q11 vDZP-PTB-GTH-q11 vDZP-UZH-q11 vDZP-PTB-UZH-q11 vDZP-q11 vDZP-PTB-q11 7 1 0 0 5 1 @@ -11015,37 +10143,6 @@ Y vDZP-GTH-q11 vDZP-PTB-GTH-q11 vDZP-UZH-q11 vDZP-PTB-UZH-q11 vDZP-q11 vDZP-PTB- 0.06656117195178 0.63557553406114 0.02105871401347 0.21319885282143 # -Zr vDZP-GTH-q4 vDZP-PTB-GTH-q4 vDZP-UZH-q4 vDZP-PTB-UZH-q4 vDZP-q4 vDZP-PTB-q4 - 7 - 1 0 0 5 1 - 7.63675545943527 0.22559438781648 - 3.05946060471512 -2.02177093459625 - 2.73428946974456 1.04398776152413 - 0.97403052983096 0.64948151364621 - 0.32123776818539 0.27197854275399 - 1 0 0 2 1 - 0.66611831332791 0.61009837266847 - 0.38200492999908 0.27936680171962 - 1 0 0 2 1 - 0.07863898503707 1.57300006927570 - 0.03097770783604 0.59116947872910 - 2 1 1 4 1 - 2.63530453671629 -0.85120362833934 - 2.13970167296543 0.89212046900265 - 0.70127026188674 0.71047775331723 - 0.29411757582580 0.29252821350465 - 2 1 1 2 1 - 0.15396346103806 1.43856000940763 - 0.08826210119058 0.99572538749440 - 3 2 2 4 1 - 3.20104757766065 -0.03889249843554 - 1.48504872798750 0.27569246819648 - 0.55957425351659 0.64643650954368 - 0.19661886886770 0.66653611342300 - 3 2 2 2 1 - 0.06245181540084 0.64994800435071 - 0.02032592875613 0.19480984560693 -# Zr vDZP-GTH-q12 vDZP-PTB-GTH-q12 vDZP-UZH-q12 vDZP-PTB-UZH-q12 vDZP-q12 vDZP-PTB-q12 7 1 0 0 5 1 @@ -11077,37 +10174,6 @@ Zr vDZP-GTH-q12 vDZP-PTB-GTH-q12 vDZP-UZH-q12 vDZP-PTB-UZH-q12 vDZP-q12 vDZP-PTB 0.06245181540084 0.64994800435071 0.02032592875613 0.19480984560693 # -Nb vDZP-GTH-q5 vDZP-PTB-GTH-q5 vDZP-UZH-q5 vDZP-PTB-UZH-q5 vDZP-q5 vDZP-PTB-q5 - 7 - 1 0 0 5 1 - 8.22690767236979 0.17386921456277 - 5.25885393823949 0.40071642161065 - 4.02490900299962 -1.29244288314349 - 1.19512996322882 0.47428687238234 - 0.35966573446372 0.27291898570743 - 1 0 0 2 1 - 0.78097211161377 0.60945662482697 - 0.46814978991361 0.30991052896299 - 1 0 0 2 1 - 0.08433029999932 1.27084805125266 - 0.03491866662395 0.59118963113149 - 2 1 1 4 1 - 2.87135159000081 -0.87321747392709 - 2.28093559668165 0.94054348226076 - 0.74355149074568 0.76023725835376 - 0.29806925026679 0.26955648551301 - 2 1 1 2 1 - 0.15259560550424 1.40168766194748 - 0.06832745466076 1.01058269664647 - 3 2 2 4 1 - 3.36788030634544 -0.05167260587218 - 1.75656478130190 0.28451625178874 - 0.65873501769308 0.66423293358170 - 0.23105939639702 0.65882532179388 - 3 2 2 2 1 - 0.07221622637410 0.69696674973301 - 0.02480109991976 0.19662414764575 -# Nb vDZP-GTH-q13 vDZP-PTB-GTH-q13 vDZP-UZH-q13 vDZP-PTB-UZH-q13 vDZP-q13 vDZP-PTB-q13 7 1 0 0 5 1 @@ -11139,37 +10205,6 @@ Nb vDZP-GTH-q13 vDZP-PTB-GTH-q13 vDZP-UZH-q13 vDZP-PTB-UZH-q13 vDZP-q13 vDZP-PTB 0.07221622637410 0.69696674973301 0.02480109991976 0.19662414764575 # -Mo vDZP-GTH-q6 vDZP-PTB-GTH-q6 vDZP-UZH-q6 vDZP-PTB-UZH-q6 vDZP-q6 vDZP-PTB-q6 - 7 - 1 0 0 5 1 - 9.67375251286961 0.29363953979115 - 3.57228214673257 -1.85761487110836 - 1.53084975489364 1.22486412851556 - 0.63199683983881 0.66045610615251 - 0.28883932947259 0.29615335223903 - 1 0 0 2 1 - 0.77841799693620 0.60363241442915 - 0.53417265281335 0.30187130604015 - 1 0 0 2 1 - 0.08762652515148 1.31708778367169 - 0.03356268185884 0.58074317936252 - 2 1 1 4 1 - 3.09370767336553 -0.82663157747408 - 2.40364187335152 0.90067486079013 - 0.81824031490288 0.71182851769390 - 0.33620587998724 0.26948992931805 - 2 1 1 2 1 - 0.14193616200258 1.30312958917723 - 0.05114205787154 1.26288165576363 - 3 2 2 4 1 - 4.24870663770851 -0.05604742198312 - 2.04307670113320 0.26048207887917 - 0.81921959919475 0.64589177845706 - 0.30062328717601 0.68075817071301 - 3 2 2 2 1 - 0.09992493985919 0.93416755248897 - 0.03383758535234 0.22596285555592 -# Mo vDZP-GTH-q14 vDZP-PTB-GTH-q14 vDZP-UZH-q14 vDZP-PTB-UZH-q14 vDZP-q14 vDZP-PTB-q14 7 1 0 0 5 1 @@ -11201,37 +10236,6 @@ Mo vDZP-GTH-q14 vDZP-PTB-GTH-q14 vDZP-UZH-q14 vDZP-PTB-UZH-q14 vDZP-q14 vDZP-PTB 0.09992493985919 0.93416755248897 0.03383758535234 0.22596285555592 # -Tc vDZP-GTH-q7 vDZP-PTB-GTH-q7 vDZP-UZH-q7 vDZP-PTB-UZH-q7 vDZP-q7 vDZP-PTB-q7 - 7 - 1 0 0 5 1 - 8.73448823153519 0.19182914156267 - 3.83589909506826 -2.10577511652423 - 3.46975174468470 1.51846664758605 - 0.96712451616488 0.73229268559988 - 0.42418260399305 0.27413963335353 - 1 0 0 2 1 - 1.00392452722883 0.60161333201991 - 0.54301311632525 0.29514500985930 - 1 0 0 2 1 - 0.08809423699338 1.30125653582761 - 0.03368277486031 0.53782365393398 - 2 1 1 4 1 - 3.40502398494387 -0.85498299673350 - 2.56426507400282 0.95931900957471 - 0.86358162517156 0.82884661520619 - 0.33741102999526 0.25514452607012 - 2 1 1 2 1 - 0.09179551766702 1.10146698778283 - 0.02987928277402 1.93711548462029 - 3 2 2 4 1 - 5.09773211075838 -0.05466767994065 - 2.18713833316195 0.26418241009227 - 0.97662447591317 0.62383100140671 - 0.39605193495866 0.66336165080726 - 3 2 2 2 1 - 0.14811004054181 1.02980235572100 - 0.05968869159526 0.26139356025834 -# Tc vDZP-GTH-q15 vDZP-PTB-GTH-q15 vDZP-UZH-q15 vDZP-PTB-UZH-q15 vDZP-q15 vDZP-PTB-q15 7 1 0 0 5 1 @@ -11263,37 +10267,6 @@ Tc vDZP-GTH-q15 vDZP-PTB-GTH-q15 vDZP-UZH-q15 vDZP-PTB-UZH-q15 vDZP-q15 vDZP-PTB 0.14811004054181 1.02980235572100 0.05968869159526 0.26139356025834 # -Ru vDZP-GTH-q8 vDZP-PTB-GTH-q8 vDZP-UZH-q8 vDZP-PTB-UZH-q8 vDZP-q8 vDZP-PTB-q8 - 7 - 1 0 0 5 1 - 9.69650048143034 0.17636899594412 - 3.98649020767744 -1.98131183005159 - 3.50727055421684 1.41377078134131 - 1.04439863803745 0.65725409085250 - 0.44875191998693 0.25239337413815 - 1 0 0 2 1 - 1.06440304555683 0.56676164870850 - 0.62777998281916 0.30281158764011 - 1 0 0 2 1 - 0.10179318395279 1.33489381771574 - 0.03477641198216 0.60596716743439 - 2 1 1 4 1 - 3.76340429509214 -0.85944447104669 - 2.77087245796112 0.95552623177589 - 0.98857243100516 0.89394024527631 - 0.40859785445827 0.33456401818876 - 2 1 1 2 1 - 0.18768700429037 1.56674918523529 - 0.05150473962668 0.91352524128139 - 3 2 2 4 1 - 5.55003209032165 -0.05784676103848 - 2.44635581938185 0.25363847865258 - 1.07334202551574 0.58349087835445 - 0.42938940489029 0.58959213043987 - 3 2 2 2 1 - 0.16505264516680 1.11629629718284 - 0.06884489728870 0.26525710622331 -# Ru vDZP-GTH-q16 vDZP-PTB-GTH-q16 vDZP-UZH-q16 vDZP-PTB-UZH-q16 vDZP-q16 vDZP-PTB-q16 7 1 0 0 5 1 @@ -11325,37 +10298,6 @@ Ru vDZP-GTH-q16 vDZP-PTB-GTH-q16 vDZP-UZH-q16 vDZP-PTB-UZH-q16 vDZP-q16 vDZP-PTB 0.16505264516680 1.11629629718284 0.06884489728870 0.26525710622331 # -Rh vDZP-GTH-q9 vDZP-PTB-GTH-q9 vDZP-UZH-q9 vDZP-PTB-UZH-q9 vDZP-q9 vDZP-PTB-q9 - 7 - 1 0 0 5 1 - 10.61227715996830 0.16850310245998 - 4.17571135756162 -1.84733883660643 - 3.54019826470641 1.31106735015494 - 1.05471245757350 0.69799386830301 - 0.46347694182681 0.18586553115802 - 1 0 0 2 1 - 1.12098788559612 0.63095370306726 - 0.50535444019671 0.26316593415755 - 1 0 0 2 1 - 0.10779905575112 0.89505830901478 - 0.03559370831610 0.45771413191511 - 2 1 1 4 1 - 3.91576276010694 -1.15544593145038 - 3.21494627268575 1.20303067206900 - 1.13839001431618 0.79207491642498 - 0.48390020651210 0.36195596999608 - 2 1 1 2 1 - 0.17380179070341 1.46777654571461 - 0.05895508377935 1.88869983397481 - 3 2 2 4 1 - 6.39682745880457 -0.04840930022491 - 2.90832476834207 0.26703553016171 - 1.36766612062141 0.69402058336551 - 0.57307457299760 0.79296189037396 - 3 2 2 2 1 - 0.21541798487179 1.16615184937692 - 0.07469447562003 0.26493753121633 -# Rh vDZP-GTH-q17 vDZP-PTB-GTH-q17 vDZP-UZH-q17 vDZP-PTB-UZH-q17 vDZP-q17 vDZP-PTB-q17 7 1 0 0 5 1 @@ -11387,37 +10329,6 @@ Rh vDZP-GTH-q17 vDZP-PTB-GTH-q17 vDZP-UZH-q17 vDZP-PTB-UZH-q17 vDZP-q17 vDZP-PTB 0.21541798487179 1.16615184937692 0.07469447562003 0.26493753121633 # -Pd vDZP-GTH-q10 vDZP-PTB-GTH-q10 vDZP-UZH-q10 vDZP-PTB-UZH-q10 vDZP-q10 vDZP-PTB-q10 - 7 - 1 0 0 5 1 - 11.26004220523050 0.16409757705564 - 4.44755440793674 -1.86672250252735 - 3.79895042991320 1.35973686267111 - 1.12519123980090 0.56553004617781 - 0.45255602926000 0.18877288764321 - 1 0 0 2 1 - 1.15150596150734 0.94465262486835 - 0.75802288725444 0.20435104931318 - 1 0 0 2 1 - 0.11434110690842 0.95443721993976 - 0.04162207160516 0.47120858506515 - 2 1 1 4 1 - 4.28020233090925 -1.17737734053395 - 3.25839393793078 1.28873573870838 - 1.16545499028153 1.06068570291479 - 0.48822109938985 0.40995387072130 - 2 1 1 2 1 - 0.20127539480129 1.77571712096043 - 0.05705358425568 1.17393556109297 - 3 2 2 4 1 - 6.93933503903740 -0.04562614946586 - 3.00413061016028 0.31183941097614 - 1.36559004961465 0.71805555738026 - 0.57051882259155 0.70973934564284 - 3 2 2 2 1 - 0.23521130633529 0.76154463762621 - 0.09854861474328 0.25265080191696 -# Pd vDZP-GTH-q18 vDZP-PTB-GTH-q18 vDZP-UZH-q18 vDZP-PTB-UZH-q18 vDZP-q18 vDZP-PTB-q18 7 1 0 0 5 1 @@ -11449,68 +10360,6 @@ Pd vDZP-GTH-q18 vDZP-PTB-GTH-q18 vDZP-UZH-q18 vDZP-PTB-UZH-q18 vDZP-q18 vDZP-PTB 0.23521130633529 0.76154463762621 0.09854861474328 0.25265080191696 # -Ag vDZP-GTH-q1 vDZP-PTB-GTH-q1 vDZP-UZH-q1 vDZP-PTB-UZH-q1 vDZP-q1 vDZP-PTB-q1 - 7 - 1 0 0 5 1 - 11.13738018575380 0.17011339408957 - 4.98968629393956 -1.88773545956666 - 4.47592019405193 1.43435681270576 - 1.20148634317478 0.86852861266859 - 0.51039266788550 0.19212260144310 - 1 0 0 2 1 - 1.16886529447267 0.98123966445693 - 0.70389250851789 0.30122144027631 - 1 0 0 2 1 - 0.10937417285488 1.05399397907229 - 0.03377658400264 0.41152198350819 - 2 1 1 4 1 - 4.55637268460979 -1.20293335593501 - 3.51316626133765 1.31329658885021 - 1.24479486398560 1.03631291022647 - 0.51204773855290 0.38329427044917 - 2 1 1 2 1 - 0.17641680012895 0.97370356012761 - 0.05237203283625 0.91291048748886 - 3 2 2 4 1 - 7.44645339176443 -0.04568584883564 - 3.25592797616383 0.33432121761223 - 1.45817738575535 0.75903714547399 - 0.59630571847878 0.72966874336847 - 3 2 2 2 1 - 0.22982551350926 1.45800445330810 - 0.09015196987088 0.26910101069650 -# -Ag vDZP-GTH-q11 vDZP-PTB-GTH-q11 vDZP-UZH-q11 vDZP-PTB-UZH-q11 vDZP-q11 vDZP-PTB-q11 - 7 - 1 0 0 5 1 - 11.13738018575380 0.17011339408957 - 4.98968629393956 -1.88773545956666 - 4.47592019405193 1.43435681270576 - 1.20148634317478 0.86852861266859 - 0.51039266788550 0.19212260144310 - 1 0 0 2 1 - 1.16886529447267 0.98123966445693 - 0.70389250851789 0.30122144027631 - 1 0 0 2 1 - 0.10937417285488 1.05399397907229 - 0.03377658400264 0.41152198350819 - 2 1 1 4 1 - 4.55637268460979 -1.20293335593501 - 3.51316626133765 1.31329658885021 - 1.24479486398560 1.03631291022647 - 0.51204773855290 0.38329427044917 - 2 1 1 2 1 - 0.17641680012895 0.97370356012761 - 0.05237203283625 0.91291048748886 - 3 2 2 4 1 - 7.44645339176443 -0.04568584883564 - 3.25592797616383 0.33432121761223 - 1.45817738575535 0.75903714547399 - 0.59630571847878 0.72966874336847 - 3 2 2 2 1 - 0.22982551350926 1.45800445330810 - 0.09015196987088 0.26910101069650 -# Ag vDZP-GTH-q19 vDZP-PTB-GTH-q19 vDZP-UZH-q19 vDZP-PTB-UZH-q19 vDZP-q19 vDZP-PTB-q19 7 1 0 0 5 1 @@ -11542,68 +10391,6 @@ Ag vDZP-GTH-q19 vDZP-PTB-GTH-q19 vDZP-UZH-q19 vDZP-PTB-UZH-q19 vDZP-q19 vDZP-PTB 0.22982551350926 1.45800445330810 0.09015196987088 0.26910101069650 # -Cd vDZP-GTH-q2 vDZP-PTB-GTH-q2 vDZP-UZH-q2 vDZP-PTB-UZH-q2 vDZP-q2 vDZP-PTB-q2 - 7 - 1 0 0 5 1 - 12.01724450480540 0.16933996625051 - 5.11421782555931 -1.89854344311818 - 4.44694011542972 1.45085379486522 - 1.21662834922767 0.93352398448325 - 0.53205212674715 0.19396846398445 - 1 0 0 2 1 - 1.05510598741113 1.27280825408294 - 0.60414832930649 0.22914263786907 - 1 0 0 2 1 - 0.14638339432580 0.69675421120105 - 0.04704647943946 0.35896090592862 - 2 1 1 4 1 - 4.75723324663366 -1.07691068748833 - 3.86737240805002 1.15177972970544 - 1.35882307713677 0.72143213782031 - 0.57709877934146 0.27879009725715 - 2 1 1 2 1 - 0.18236081583022 0.80498841998162 - 0.06241927598375 0.59819334598038 - 3 2 2 4 1 - 8.11002005904231 -0.02522241280673 - 3.45172676856943 0.21188529727955 - 1.58170828179463 0.44754235048682 - 0.67340797566372 0.41866816604031 - 3 2 2 2 1 - 0.27263446891220 1.11644884788553 - 0.11333986732187 0.17532713675150 -# -Cd vDZP-GTH-q12 vDZP-PTB-GTH-q12 vDZP-UZH-q12 vDZP-PTB-UZH-q12 vDZP-q12 vDZP-PTB-q12 - 7 - 1 0 0 5 1 - 12.01724450480540 0.16933996625051 - 5.11421782555931 -1.89854344311818 - 4.44694011542972 1.45085379486522 - 1.21662834922767 0.93352398448325 - 0.53205212674715 0.19396846398445 - 1 0 0 2 1 - 1.05510598741113 1.27280825408294 - 0.60414832930649 0.22914263786907 - 1 0 0 2 1 - 0.14638339432580 0.69675421120105 - 0.04704647943946 0.35896090592862 - 2 1 1 4 1 - 4.75723324663366 -1.07691068748833 - 3.86737240805002 1.15177972970544 - 1.35882307713677 0.72143213782031 - 0.57709877934146 0.27879009725715 - 2 1 1 2 1 - 0.18236081583022 0.80498841998162 - 0.06241927598375 0.59819334598038 - 3 2 2 4 1 - 8.11002005904231 -0.02522241280673 - 3.45172676856943 0.21188529727955 - 1.58170828179463 0.44754235048682 - 0.67340797566372 0.41866816604031 - 3 2 2 2 1 - 0.27263446891220 1.11644884788553 - 0.11333986732187 0.17532713675150 -# Cd vDZP-GTH-q20 vDZP-PTB-GTH-q20 vDZP-UZH-q20 vDZP-PTB-UZH-q20 vDZP-q20 vDZP-PTB-q20 7 1 0 0 5 1 @@ -11657,50 +10444,6 @@ In vDZP-GTH-q3 vDZP-PTB-GTH-q3 vDZP-UZH-q3 vDZP-PTB-UZH-q3 vDZP-q3 vDZP-PTB-q3 0.13824200513846 0.57339563706756 0.07977730044141 1.01621980615533 # -In vDZP-GTH-q13 vDZP-PTB-GTH-q13 vDZP-UZH-q13 vDZP-PTB-UZH-q13 vDZP-q13 vDZP-PTB-q13 - 5 - 1 0 0 4 1 - 1.42475320483522 0.19521636956358 - 0.96777651827790 -0.39033591837345 - 0.18931658023632 0.33206651239327 - 0.06968298669269 0.48191220446694 - 1 0 0 2 1 - 0.26206402353892 0.05192877447641 - 0.06445877098554 0.80190631716924 - 2 1 1 4 1 - 1.81044902714695 0.06134492240344 - 1.04664349668178 -0.19315712982543 - 0.18498757809570 0.45839009660822 - 0.07186161982420 0.19415813093013 - 2 1 1 2 1 - 0.13809817085574 0.10463173386408 - 0.04124758088868 0.86849324491158 - 3 2 2 2 1 - 0.13824200513846 0.57339563706756 - 0.07977730044141 1.01621980615533 -# -In vDZP-GTH-q21 vDZP-PTB-GTH-q21 vDZP-UZH-q21 vDZP-PTB-UZH-q21 vDZP-q21 vDZP-PTB-q21 - 5 - 1 0 0 4 1 - 1.42475320483522 0.19521636956358 - 0.96777651827790 -0.39033591837345 - 0.18931658023632 0.33206651239327 - 0.06968298669269 0.48191220446694 - 1 0 0 2 1 - 0.26206402353892 0.05192877447641 - 0.06445877098554 0.80190631716924 - 2 1 1 4 1 - 1.81044902714695 0.06134492240344 - 1.04664349668178 -0.19315712982543 - 0.18498757809570 0.45839009660822 - 0.07186161982420 0.19415813093013 - 2 1 1 2 1 - 0.13809817085574 0.10463173386408 - 0.04124758088868 0.86849324491158 - 3 2 2 2 1 - 0.13824200513846 0.57339563706756 - 0.07977730044141 1.01621980615533 -# Sn vDZP-GTH-q4 vDZP-PTB-GTH-q4 vDZP-UZH-q4 vDZP-PTB-UZH-q4 vDZP-q4 vDZP-PTB-q4 5 1 0 0 4 1 @@ -11723,50 +10466,6 @@ Sn vDZP-GTH-q4 vDZP-PTB-GTH-q4 vDZP-UZH-q4 vDZP-PTB-UZH-q4 vDZP-q4 vDZP-PTB-q4 0.24110238601728 1.10109030996696 0.11655133599817 1.47446573540032 # -Sn vDZP-GTH-q14 vDZP-PTB-GTH-q14 vDZP-UZH-q14 vDZP-PTB-UZH-q14 vDZP-q14 vDZP-PTB-q14 - 5 - 1 0 0 4 1 - 2.40106207885046 0.14952719710328 - 1.15331611552832 -0.50278133236028 - 0.22691476438787 0.51524215919187 - 0.11003794849691 0.38362082945925 - 1 0 0 2 1 - 0.31722548721518 0.15735314538475 - 0.06105399717805 0.98240576232517 - 2 1 1 4 1 - 2.56689842548758 0.05505120086400 - 1.49926043598471 -0.16973876985844 - 0.22703474764525 0.49318321072512 - 0.09217949893447 0.32703378631326 - 2 1 1 2 1 - 0.17340734706624 0.22560687702120 - 0.04867454971076 2.06530046413178 - 3 2 2 2 1 - 0.24110238601728 1.10109030996696 - 0.11655133599817 1.47446573540032 -# -Sn vDZP-GTH-q22 vDZP-PTB-GTH-q22 vDZP-UZH-q22 vDZP-PTB-UZH-q22 vDZP-q22 vDZP-PTB-q22 - 5 - 1 0 0 4 1 - 2.40106207885046 0.14952719710328 - 1.15331611552832 -0.50278133236028 - 0.22691476438787 0.51524215919187 - 0.11003794849691 0.38362082945925 - 1 0 0 2 1 - 0.31722548721518 0.15735314538475 - 0.06105399717805 0.98240576232517 - 2 1 1 4 1 - 2.56689842548758 0.05505120086400 - 1.49926043598471 -0.16973876985844 - 0.22703474764525 0.49318321072512 - 0.09217949893447 0.32703378631326 - 2 1 1 2 1 - 0.17340734706624 0.22560687702120 - 0.04867454971076 2.06530046413178 - 3 2 2 2 1 - 0.24110238601728 1.10109030996696 - 0.11655133599817 1.47446573540032 -# Sb vDZP-GTH-q5 vDZP-PTB-GTH-q5 vDZP-UZH-q5 vDZP-PTB-UZH-q5 vDZP-q5 vDZP-PTB-q5 5 1 0 0 4 1 @@ -11789,50 +10488,6 @@ Sb vDZP-GTH-q5 vDZP-PTB-GTH-q5 vDZP-UZH-q5 vDZP-PTB-UZH-q5 vDZP-q5 vDZP-PTB-q5 0.20528424887171 1.92344883142467 0.16119468511114 1.08407527677881 # -Sb vDZP-GTH-q15 vDZP-PTB-GTH-q15 vDZP-UZH-q15 vDZP-PTB-UZH-q15 vDZP-q15 vDZP-PTB-q15 - 5 - 1 0 0 4 1 - 1.90129149643421 0.37239098671745 - 1.44947512029410 -0.58982166452783 - 0.25517966338832 0.23802052501169 - 0.15955730137510 0.28260207454587 - 1 0 0 2 1 - 0.35511412659106 0.12670179395118 - 0.06739314185934 1.04662080052824 - 2 1 1 4 1 - 2.37568985170905 0.05112258423850 - 1.34806277439836 -0.16107577928868 - 0.24374463681885 0.40576515273200 - 0.10716699000890 0.18648653297769 - 2 1 1 2 1 - 0.20541944872198 0.14029156970485 - 0.06291629134387 1.92693432850263 - 3 2 2 2 1 - 0.20528424887171 1.92344883142467 - 0.16119468511114 1.08407527677881 -# -Sb vDZP-GTH-q23 vDZP-PTB-GTH-q23 vDZP-UZH-q23 vDZP-PTB-UZH-q23 vDZP-q23 vDZP-PTB-q23 - 5 - 1 0 0 4 1 - 1.90129149643421 0.37239098671745 - 1.44947512029410 -0.58982166452783 - 0.25517966338832 0.23802052501169 - 0.15955730137510 0.28260207454587 - 1 0 0 2 1 - 0.35511412659106 0.12670179395118 - 0.06739314185934 1.04662080052824 - 2 1 1 4 1 - 2.37568985170905 0.05112258423850 - 1.34806277439836 -0.16107577928868 - 0.24374463681885 0.40576515273200 - 0.10716699000890 0.18648653297769 - 2 1 1 2 1 - 0.20541944872198 0.14029156970485 - 0.06291629134387 1.92693432850263 - 3 2 2 2 1 - 0.20528424887171 1.92344883142467 - 0.16119468511114 1.08407527677881 -# Te vDZP-GTH-q6 vDZP-PTB-GTH-q6 vDZP-UZH-q6 vDZP-PTB-UZH-q6 vDZP-q6 vDZP-PTB-q6 5 1 0 0 4 1 @@ -11855,50 +10510,6 @@ Te vDZP-GTH-q6 vDZP-PTB-GTH-q6 vDZP-UZH-q6 vDZP-PTB-UZH-q6 vDZP-q6 vDZP-PTB-q6 0.19201818297806 1.57139765565271 0.06443786485448 0.96977750919690 # -Te vDZP-GTH-q16 vDZP-PTB-GTH-q16 vDZP-UZH-q16 vDZP-PTB-UZH-q16 vDZP-q16 vDZP-PTB-q16 - 5 - 1 0 0 4 1 - 2.08351413068471 0.80228557837051 - 1.71450790160407 -1.14743200231690 - 0.24372185703899 0.70937279949778 - 0.13068137045010 0.12696508468297 - 1 0 0 2 1 - 0.31579440507890 0.19060037470760 - 0.08822133123985 0.83670422418475 - 2 1 1 4 1 - 2.48101281064376 0.07390169205076 - 1.39916920547657 -0.23878362766152 - 0.22994630823613 0.34045550086613 - 0.12743463829796 0.24795129980497 - 2 1 1 2 1 - 0.50381641943537 0.91967671609539 - 0.05680962337400 0.79757126454194 - 3 2 2 2 1 - 0.19201818297806 1.57139765565271 - 0.06443786485448 0.96977750919690 -# -Te vDZP-GTH-q24 vDZP-PTB-GTH-q24 vDZP-UZH-q24 vDZP-PTB-UZH-q24 vDZP-q24 vDZP-PTB-q24 - 5 - 1 0 0 4 1 - 2.08351413068471 0.80228557837051 - 1.71450790160407 -1.14743200231690 - 0.24372185703899 0.70937279949778 - 0.13068137045010 0.12696508468297 - 1 0 0 2 1 - 0.31579440507890 0.19060037470760 - 0.08822133123985 0.83670422418475 - 2 1 1 4 1 - 2.48101281064376 0.07390169205076 - 1.39916920547657 -0.23878362766152 - 0.22994630823613 0.34045550086613 - 0.12743463829796 0.24795129980497 - 2 1 1 2 1 - 0.50381641943537 0.91967671609539 - 0.05680962337400 0.79757126454194 - 3 2 2 2 1 - 0.19201818297806 1.57139765565271 - 0.06443786485448 0.96977750919690 -# I vDZP-GTH-q7 vDZP-PTB-GTH-q7 vDZP-UZH-q7 vDZP-PTB-UZH-q7 vDZP-q7 vDZP-PTB-q7 5 1 0 0 4 1 @@ -11921,50 +10532,6 @@ I vDZP-GTH-q7 vDZP-PTB-GTH-q7 vDZP-UZH-q7 vDZP-PTB-UZH-q7 vDZP-q7 vDZP-PTB-q7 0.32794162356537 0.15962688042706 0.22851454592179 1.06491073150809 # -I vDZP-GTH-q17 vDZP-PTB-GTH-q17 vDZP-UZH-q17 vDZP-PTB-UZH-q17 vDZP-q17 vDZP-PTB-q17 - 5 - 1 0 0 4 1 - 2.46763775591826 0.27019103938286 - 1.69692816235658 -0.51485358190174 - 0.29883621532812 0.44603197452609 - 0.13919922703120 0.19399329143249 - 1 0 0 2 1 - 0.24143761279295 0.21406032541844 - 0.07820990642457 0.85332611366061 - 2 1 1 4 1 - 0.95441786604895 -0.26789044974814 - 0.66358985951919 0.29430719491964 - 0.23675013421207 0.24602197965254 - 0.13058473950737 0.13877337780575 - 2 1 1 2 1 - 0.22916824246265 0.06310584973216 - 0.06722088462944 2.03005652065806 - 3 2 2 2 1 - 0.32794162356537 0.15962688042706 - 0.22851454592179 1.06491073150809 -# -I vDZP-GTH-q25 vDZP-PTB-GTH-q25 vDZP-UZH-q25 vDZP-PTB-UZH-q25 vDZP-q25 vDZP-PTB-q25 - 5 - 1 0 0 4 1 - 2.46763775591826 0.27019103938286 - 1.69692816235658 -0.51485358190174 - 0.29883621532812 0.44603197452609 - 0.13919922703120 0.19399329143249 - 1 0 0 2 1 - 0.24143761279295 0.21406032541844 - 0.07820990642457 0.85332611366061 - 2 1 1 4 1 - 0.95441786604895 -0.26789044974814 - 0.66358985951919 0.29430719491964 - 0.23675013421207 0.24602197965254 - 0.13058473950737 0.13877337780575 - 2 1 1 2 1 - 0.22916824246265 0.06310584973216 - 0.06722088462944 2.03005652065806 - 3 2 2 2 1 - 0.32794162356537 0.15962688042706 - 0.22851454592179 1.06491073150809 -# Xe vDZP-GTH-q8 vDZP-PTB-GTH-q8 vDZP-UZH-q8 vDZP-PTB-UZH-q8 vDZP-q8 vDZP-PTB-q8 5 1 0 0 4 1 @@ -11987,77 +10554,6 @@ Xe vDZP-GTH-q8 vDZP-PTB-GTH-q8 vDZP-UZH-q8 vDZP-PTB-UZH-q8 vDZP-q8 vDZP-PTB-q8 0.40278020851110 0.16137859615603 0.24363282692561 1.04374483574107 # -Xe vDZP-GTH-q18 vDZP-PTB-GTH-q18 vDZP-UZH-q18 vDZP-PTB-UZH-q18 vDZP-q18 vDZP-PTB-q18 - 5 - 1 0 0 4 1 - 2.75509592482670 0.24989692702291 - 1.73831236699465 -0.53763166073228 - 0.35804665046733 0.48910173886153 - 0.14212460362501 0.26800603772730 - 1 0 0 2 1 - 0.27547885022076 0.19332270035025 - 0.10090705759761 0.88785927184152 - 2 1 1 4 1 - 1.11783971930001 -0.27636707942913 - 0.69126791007402 0.32317875600964 - 0.27926771306109 0.29835862877949 - 0.15595549885960 0.22688522936860 - 2 1 1 2 1 - 0.26535202698158 0.06733676589567 - 0.07589274431246 1.83024378138774 - 3 2 2 2 1 - 0.40278020851110 0.16137859615603 - 0.24363282692561 1.04374483574107 -# -Xe vDZP-GTH-q26 vDZP-PTB-GTH-q26 vDZP-UZH-q26 vDZP-PTB-UZH-q26 vDZP-q26 vDZP-PTB-q26 - 5 - 1 0 0 4 1 - 2.75509592482670 0.24989692702291 - 1.73831236699465 -0.53763166073228 - 0.35804665046733 0.48910173886153 - 0.14212460362501 0.26800603772730 - 1 0 0 2 1 - 0.27547885022076 0.19332270035025 - 0.10090705759761 0.88785927184152 - 2 1 1 4 1 - 1.11783971930001 -0.27636707942913 - 0.69126791007402 0.32317875600964 - 0.27926771306109 0.29835862877949 - 0.15595549885960 0.22688522936860 - 2 1 1 2 1 - 0.26535202698158 0.06733676589567 - 0.07589274431246 1.83024378138774 - 3 2 2 2 1 - 0.40278020851110 0.16137859615603 - 0.24363282692561 1.04374483574107 -# -Cs vDZP-GTH-q1 vDZP-PTB-GTH-q1 vDZP-UZH-q1 vDZP-PTB-UZH-q1 vDZP-q1 vDZP-PTB-q1 - 6 - 1 0 0 4 1 - 2.17243332334312 0.09394489713645 - 1.21355942986731 -0.57487685188440 - 0.91307418103759 0.38029335066284 - 0.31388049817961 0.27553912587776 - 1 0 0 3 1 - 1.29443439025071 -0.24688200831498 - 1.08875626351396 0.35249353701830 - 0.14199020190619 1.01388442039574 - 1 0 0 2 1 - 0.11048681862939 0.14294819157470 - 0.02103622615519 0.28995517747406 - 2 1 1 4 1 - 1.29661206281324 -0.15820527038683 - 0.51158764950597 0.41148081311413 - 0.20155009232928 0.41426255828087 - 0.06533847807522 0.07230217582307 - 2 1 1 3 1 - 0.29967572233189 -0.09735552329440 - 0.06347084330549 0.07006429755797 - 0.02936375353157 0.66022157618674 - 3 2 2 2 1 - 0.28801315296364 1.13041770831029 - 0.09477615326285 0.95669754710698 -# Cs vDZP-GTH-q9 vDZP-PTB-GTH-q9 vDZP-UZH-q9 vDZP-PTB-UZH-q9 vDZP-q9 vDZP-PTB-q9 6 1 0 0 4 1 @@ -12085,33 +10581,6 @@ Cs vDZP-GTH-q9 vDZP-PTB-GTH-q9 vDZP-UZH-q9 vDZP-PTB-UZH-q9 vDZP-q9 vDZP-PTB-q9 0.28801315296364 1.13041770831029 0.09477615326285 0.95669754710698 # -Ba vDZP-GTH-q2 vDZP-PTB-GTH-q2 vDZP-UZH-q2 vDZP-PTB-UZH-q2 vDZP-q2 vDZP-PTB-q2 - 6 - 1 0 0 4 1 - 2.16522443957251 0.17212697266854 - 1.56360666301505 -0.41249852067833 - 0.46838866009412 0.40343379250073 - 0.18249063032947 0.15393591497681 - 1 0 0 3 1 - 0.96981188119938 0.33217393271779 - 0.43833580757056 -0.09359871281010 - 0.05141392751414 0.27582947581437 - 1 0 0 2 1 - 0.03842068546814 0.34824920663309 - 0.03482715662764 1.04922299327412 - 2 1 1 4 1 - 1.24686767725796 -0.09071335217622 - 0.61971910416621 0.18606534686066 - 0.31472219197007 0.05334591733781 - 0.21821487264063 0.12403888645625 - 2 1 1 3 1 - 0.88882323800378 -0.00926690173611 - 0.11233942495550 0.52002915373903 - 0.04891725154183 0.29475365405569 - 3 2 2 2 1 - 0.37636279837515 0.74074730006807 - 0.12267839109061 0.54408554784236 -# Ba vDZP-GTH-q10 vDZP-PTB-GTH-q10 vDZP-UZH-q10 vDZP-PTB-UZH-q10 vDZP-q10 vDZP-PTB-q10 6 1 0 0 4 1 @@ -12206,43 +10675,6 @@ Ce vDZP-GTH-q12 vDZP-PTB-GTH-q12 vDZP-UZH-q12 vDZP-PTB-UZH-q12 vDZP-q12 vDZP-PTB 0.54519939730000 0.89984480505000 0.16190740048000 0.96684920740000 # -Ce vDZP-GTH-q30 vDZP-PTB-GTH-q30 vDZP-UZH-q30 vDZP-PTB-UZH-q30 vDZP-q30 vDZP-PTB-q30 - 9 - 1 0 0 4 1 - 2.33870826940000 0.13042319193000 - 1.32193805990000 -0.94540743539000 - 0.93665343051000 0.57866012997000 - 0.43317450783000 0.19922843248000 - 1 0 0 2 1 - 0.78716138519000 0.61399977932000 - 0.25614102871000 0.97494473290000 - 1 0 0 2 1 - 0.04286244037800 1.45004460390000 - 0.01952135270800 0.34746965573000 - 2 1 1 4 1 - 2.21977493380000 0.19603088989000 - 2.01891250710000 -0.32025752375000 - 0.59208736304000 0.40620759267000 - 0.27715890834000 0.24351774688000 - 2 1 1 1 1 - 0.15606258029000 1.00000000000000 - 3 2 2 3 1 - 1.08422138550000 -0.01435288034900 - 0.44854017505000 0.58846622273000 - 0.15196094511000 0.14755321786000 - 3 2 2 2 1 - 0.13954925920000 1.53934400790000 - 0.04087402578300 0.36900964488000 - 4 3 3 5 1 - 34.14539926200000 0.03217050940200 - 12.06542899800000 0.14007121521000 - 4.45011120560000 0.28422046329000 - 1.67640322960000 0.34240233416000 - 0.65208463631000 0.12381738303000 - 4 3 3 2 1 - 0.54519939730000 0.89984480505000 - 0.16190740048000 0.96684920740000 -# Pr vDZP-GTH-q13 vDZP-PTB-GTH-q13 vDZP-UZH-q13 vDZP-PTB-UZH-q13 vDZP-q13 vDZP-PTB-q13 9 1 0 0 4 1 @@ -12754,36 +11186,6 @@ Hf vDZP-GTH-q12 vDZP-PTB-GTH-q12 vDZP-UZH-q12 vDZP-PTB-UZH-q12 vDZP-q12 vDZP-PTB 0.07250379749097 0.79471926925543 0.02706182127800 0.34228568908248 # -Ta vDZP-GTH-q5 vDZP-PTB-GTH-q5 vDZP-UZH-q5 vDZP-PTB-UZH-q5 vDZP-q5 vDZP-PTB-q5 - 7 - 1 0 0 4 1 - 5.96380370765734 0.27936407305803 - 3.96111667779907 -0.85026080920577 - 3.08576663261786 0.47956884029387 - 0.66580870139536 0.19339418736722 - 1 0 0 2 1 - 0.80597231984188 1.68824684835804 - 0.26893053203350 0.37913366047932 - 1 0 0 2 1 - 0.08655342974312 2.59526352921979 - 0.02779115733534 0.53338309943748 - 2 1 1 4 1 - 8.18290420839394 0.13662520686910 - 5.41901072772955 -0.31709105015021 - 1.08089730536229 0.58746321056745 - 0.42710185896918 0.43598898125470 - 2 1 1 2 1 - 0.12366516652199 1.34811785761304 - 0.07463139146557 0.77982928676571 - 3 2 2 4 1 - 3.93878085795117 -0.05790076852868 - 1.36749913821919 0.22589454581276 - 0.62993594540544 0.37921903076241 - 0.27309240785972 0.50838193898210 - 3 2 2 2 1 - 0.09992568304084 0.81291131218652 - 0.03794385263462 0.33239958028769 -# Ta vDZP-GTH-q13 vDZP-PTB-GTH-q13 vDZP-UZH-q13 vDZP-PTB-UZH-q13 vDZP-q13 vDZP-PTB-q13 7 1 0 0 4 1 @@ -12814,36 +11216,6 @@ Ta vDZP-GTH-q13 vDZP-PTB-GTH-q13 vDZP-UZH-q13 vDZP-PTB-UZH-q13 vDZP-q13 vDZP-PTB 0.09992568304084 0.81291131218652 0.03794385263462 0.33239958028769 # -W vDZP-GTH-q6 vDZP-PTB-GTH-q6 vDZP-UZH-q6 vDZP-PTB-UZH-q6 vDZP-q6 vDZP-PTB-q6 - 7 - 1 0 0 4 1 - 6.10612594709169 0.27702534081878 - 4.12770257021217 -0.84473032199855 - 3.27497081732984 0.48314224488284 - 0.73300447290106 0.15800659899698 - 1 0 0 2 1 - 0.84144406722837 1.64490988336330 - 0.27178021268392 0.40956882801719 - 1 0 0 2 1 - 0.10033181273647 1.86958981512116 - 0.02963273276056 0.52892993206215 - 2 1 1 4 1 - 8.28555352980038 0.15735421188907 - 5.61567818757921 -0.35285495260726 - 1.15857304681256 0.61242093488989 - 0.46761738031237 0.44672297843317 - 2 1 1 2 1 - 0.13727062765993 0.96487503988691 - 0.08229367870115 0.24658645590464 - 3 2 2 4 1 - 4.19212684700718 -0.05489921560109 - 1.44841356241523 0.21699789223141 - 0.62662782511441 0.43298241441083 - 0.24912467022499 0.42312382590235 - 3 2 2 2 1 - 0.09742139034328 1.09026629068790 - 0.03644705481378 0.47878905828081 -# W vDZP-GTH-q14 vDZP-PTB-GTH-q14 vDZP-UZH-q14 vDZP-PTB-UZH-q14 vDZP-q14 vDZP-PTB-q14 7 1 0 0 4 1 @@ -12874,36 +11246,6 @@ W vDZP-GTH-q14 vDZP-PTB-GTH-q14 vDZP-UZH-q14 vDZP-PTB-UZH-q14 vDZP-q14 vDZP-PTB- 0.09742139034328 1.09026629068790 0.03644705481378 0.47878905828081 # -Re vDZP-GTH-q7 vDZP-PTB-GTH-q7 vDZP-UZH-q7 vDZP-PTB-UZH-q7 vDZP-q7 vDZP-PTB-q7 - 7 - 1 0 0 4 1 - 6.48878200339561 0.25773621544478 - 4.21756845963194 -0.82287562007046 - 3.26287942822036 0.47906703283332 - 0.75478422283108 0.20314724089359 - 1 0 0 2 1 - 0.94108173461851 1.88176410312861 - 0.27271235573945 0.42934114177026 - 1 0 0 2 1 - 0.11112686014086 2.25532222640026 - 0.04000935513662 1.25953176837750 - 2 1 1 4 1 - 7.52049768168477 0.49692735984427 - 6.49825850618508 -0.67680919532838 - 1.21642739418647 0.57236468992675 - 0.49515843828891 0.39634049887198 - 2 1 1 2 1 - 0.13618644146995 4.16534154565347 - 0.08244135768759 0.90863927154306 - 3 2 2 4 1 - 4.42427609062115 -0.07541696461219 - 1.53752864387202 0.28974069276775 - 0.72085071043293 0.51167449948587 - 0.31237770341310 0.54302674680657 - 3 2 2 2 1 - 0.12272309571917 0.41913023472879 - 0.05034464546079 0.12483135709429 -# Re vDZP-GTH-q15 vDZP-PTB-GTH-q15 vDZP-UZH-q15 vDZP-PTB-UZH-q15 vDZP-q15 vDZP-PTB-q15 7 1 0 0 4 1 @@ -12934,36 +11276,6 @@ Re vDZP-GTH-q15 vDZP-PTB-GTH-q15 vDZP-UZH-q15 vDZP-PTB-UZH-q15 vDZP-q15 vDZP-PTB 0.12272309571917 0.41913023472879 0.05034464546079 0.12483135709429 # -Os vDZP-GTH-q8 vDZP-PTB-GTH-q8 vDZP-UZH-q8 vDZP-PTB-UZH-q8 vDZP-q8 vDZP-PTB-q8 - 7 - 1 0 0 4 1 - 6.58930152103062 0.26232401489473 - 4.48341082640627 -0.82415154275868 - 3.59878474760008 0.48823688333840 - 0.83048287389238 0.14895928985014 - 1 0 0 2 1 - 0.97440198590051 1.70427640413529 - 0.33709988020752 0.41993936580751 - 1 0 0 2 1 - 0.11937147790104 1.19041617071212 - 0.04033465277357 0.41509840789099 - 2 1 1 4 1 - 8.01886850809541 0.36699198068376 - 6.51633308821277 -0.57251245998586 - 1.29866160499165 0.63439974450045 - 0.53704700806014 0.43729612370305 - 2 1 1 2 1 - 0.16342559532932 2.84686353070877 - 0.04675245701936 0.34946420702262 - 3 2 2 4 1 - 4.56202288689347 -0.07584539909918 - 1.70049817042018 0.26201241827437 - 0.78396350548096 0.48925305100869 - 0.33303441933857 0.48060705100261 - 3 2 2 2 1 - 0.12832031142062 1.94652775177620 - 0.05149469001027 0.29134173289003 -# Os vDZP-GTH-q16 vDZP-PTB-GTH-q16 vDZP-UZH-q16 vDZP-PTB-UZH-q16 vDZP-q16 vDZP-PTB-q16 7 1 0 0 4 1 @@ -12994,36 +11306,6 @@ Os vDZP-GTH-q16 vDZP-PTB-GTH-q16 vDZP-UZH-q16 vDZP-PTB-UZH-q16 vDZP-q16 vDZP-PTB 0.12832031142062 1.94652775177620 0.05149469001027 0.29134173289003 # -Ir vDZP-GTH-q9 vDZP-PTB-GTH-q9 vDZP-UZH-q9 vDZP-PTB-UZH-q9 vDZP-q9 vDZP-PTB-q9 - 7 - 1 0 0 4 1 - 6.99069648086938 0.23856594129448 - 4.65762882662065 -0.82442574189955 - 3.82213324032349 0.50761335692682 - 0.88882562234527 0.11915738769546 - 1 0 0 2 1 - 1.02379377016244 1.45742728612680 - 0.30919931563528 0.28154351288553 - 1 0 0 2 1 - 0.12796747942605 1.17139136246654 - 0.04008856093303 0.52190156638556 - 2 1 1 4 1 - 8.68908818508205 0.24311932284141 - 6.57736655856483 -0.44454436060722 - 1.35641335436438 0.64565524859470 - 0.54492809362419 0.40270463043161 - 2 1 1 2 1 - 0.14079438174118 0.98320226978938 - 0.04885162691587 0.53570840216031 - 3 2 2 4 1 - 4.66517866468553 -0.08106028515923 - 1.80605042412078 0.27453180598858 - 0.78739462525121 0.50931296201054 - 0.32137398755428 0.42190734016249 - 3 2 2 2 1 - 0.12162529920021 1.54203214594935 - 0.04910569895729 0.21535595227882 -# Ir vDZP-GTH-q17 vDZP-PTB-GTH-q17 vDZP-UZH-q17 vDZP-PTB-UZH-q17 vDZP-q17 vDZP-PTB-q17 7 1 0 0 4 1 @@ -13054,36 +11336,6 @@ Ir vDZP-GTH-q17 vDZP-PTB-GTH-q17 vDZP-UZH-q17 vDZP-PTB-UZH-q17 vDZP-q17 vDZP-PTB 0.12162529920021 1.54203214594935 0.04910569895729 0.21535595227882 # -Pt vDZP-GTH-q10 vDZP-PTB-GTH-q10 vDZP-UZH-q10 vDZP-PTB-UZH-q10 vDZP-q10 vDZP-PTB-q10 - 7 - 1 0 0 4 1 - 7.67941261588119 0.23087790869182 - 4.70908775958692 -0.86165478281420 - 3.64531351768757 0.54190455735273 - 0.95342095084098 0.47255312527695 - 1 0 0 2 1 - 1.02776977051872 1.54381633319250 - 0.89582716951995 0.27617532056831 - 1 0 0 2 1 - 0.13955529740954 1.21193397106255 - 0.04934052287004 0.54797173804473 - 2 1 1 4 1 - 8.28914453880136 0.71284803960709 - 7.31631114027094 -0.94041436767058 - 1.44910998034942 0.71030977667333 - 0.60924338805223 0.45691997994283 - 2 1 1 2 1 - 0.19368311974132 2.29250014433594 - 0.04416614440857 0.22421008938267 - 3 2 2 4 1 - 4.91033294987176 -0.07962514942177 - 1.93869142650574 0.26781313639441 - 0.86474756155712 0.49253575700623 - 0.35733228362954 0.41503650157015 - 3 2 2 2 1 - 0.13794633664354 2.00606003846707 - 0.05024282969501 0.26207560830127 -# Pt vDZP-GTH-q18 vDZP-PTB-GTH-q18 vDZP-UZH-q18 vDZP-PTB-UZH-q18 vDZP-q18 vDZP-PTB-q18 7 1 0 0 4 1 @@ -13114,66 +11366,6 @@ Pt vDZP-GTH-q18 vDZP-PTB-GTH-q18 vDZP-UZH-q18 vDZP-PTB-UZH-q18 vDZP-q18 vDZP-PTB 0.13794633664354 2.00606003846707 0.05024282969501 0.26207560830127 # -Au vDZP-GTH-q1 vDZP-PTB-GTH-q1 vDZP-UZH-q1 vDZP-PTB-UZH-q1 vDZP-q1 vDZP-PTB-q1 - 7 - 1 0 0 4 1 - 8.48224732975403 0.22903700716588 - 5.00888737139091 -0.90740520908186 - 3.95346308043245 0.53272946304136 - 1.01667428075330 0.28871941214168 - 1 0 0 2 1 - 1.24453231770661 1.10276928438823 - 0.30988582532909 0.34391202206325 - 1 0 0 2 1 - 0.14759639748741 1.09936715340156 - 0.04771964678134 0.52267491917184 - 2 1 1 4 1 - 8.83155469051288 0.50947513802170 - 7.56628279434469 -0.72107477636037 - 1.50670040983191 0.69838806741241 - 0.61282269306964 0.40907409760568 - 2 1 1 2 1 - 0.17622196508193 2.73027327247244 - 0.06199401216936 1.12289511856164 - 3 2 2 4 1 - 5.14988837397943 -0.07694068436151 - 2.03828781775849 0.26614848883956 - 0.89801720686022 0.47991252119059 - 0.36263585849246 0.37747136846857 - 3 2 2 2 1 - 0.13845874056238 2.46211118097863 - 0.04671559126566 0.25073824897358 -# -Au vDZP-GTH-q11 vDZP-PTB-GTH-q11 vDZP-UZH-q11 vDZP-PTB-UZH-q11 vDZP-q11 vDZP-PTB-q11 - 7 - 1 0 0 4 1 - 8.48224732975403 0.22903700716588 - 5.00888737139091 -0.90740520908186 - 3.95346308043245 0.53272946304136 - 1.01667428075330 0.28871941214168 - 1 0 0 2 1 - 1.24453231770661 1.10276928438823 - 0.30988582532909 0.34391202206325 - 1 0 0 2 1 - 0.14759639748741 1.09936715340156 - 0.04771964678134 0.52267491917184 - 2 1 1 4 1 - 8.83155469051288 0.50947513802170 - 7.56628279434469 -0.72107477636037 - 1.50670040983191 0.69838806741241 - 0.61282269306964 0.40907409760568 - 2 1 1 2 1 - 0.17622196508193 2.73027327247244 - 0.06199401216936 1.12289511856164 - 3 2 2 4 1 - 5.14988837397943 -0.07694068436151 - 2.03828781775849 0.26614848883956 - 0.89801720686022 0.47991252119059 - 0.36263585849246 0.37747136846857 - 3 2 2 2 1 - 0.13845874056238 2.46211118097863 - 0.04671559126566 0.25073824897358 -# Au vDZP-GTH-q19 vDZP-PTB-GTH-q19 vDZP-UZH-q19 vDZP-PTB-UZH-q19 vDZP-q19 vDZP-PTB-q19 7 1 0 0 4 1 @@ -13204,66 +11396,6 @@ Au vDZP-GTH-q19 vDZP-PTB-GTH-q19 vDZP-UZH-q19 vDZP-PTB-UZH-q19 vDZP-q19 vDZP-PTB 0.13845874056238 2.46211118097863 0.04671559126566 0.25073824897358 # -Hg vDZP-GTH-q2 vDZP-PTB-GTH-q2 vDZP-UZH-q2 vDZP-PTB-UZH-q2 vDZP-q2 vDZP-PTB-q2 - 7 - 1 0 0 4 1 - 9.56230022936654 0.18125077112859 - 5.07939553202002 -0.86935044398099 - 3.98285047147501 0.48637618126686 - 0.96112740089326 0.25898330515331 - 1 0 0 2 1 - 1.37780305999034 1.72210639436028 - 0.38144067117235 0.25045572670250 - 1 0 0 2 1 - 0.17235143439937 1.10033494167289 - 0.06394384069286 0.67782398034667 - 2 1 1 4 1 - 9.89310193249503 0.21806732095901 - 7.42381243966155 -0.42028076309939 - 1.60073860598398 0.66930565839640 - 0.65267709618342 0.38678192550182 - 2 1 1 2 1 - 0.18349808706594 2.46643366390129 - 0.06459285863785 1.56175963052175 - 3 2 2 4 1 - 5.31569244290237 -0.07857415290986 - 2.24555459847449 0.24355994518747 - 1.00194726639410 0.45115180048466 - 0.41390288647948 0.34592382741051 - 3 2 2 2 1 - 0.16721364256363 2.30077941280629 - 0.06709816168639 0.21068586376532 -# -Hg vDZP-GTH-q12 vDZP-PTB-GTH-q12 vDZP-UZH-q12 vDZP-PTB-UZH-q12 vDZP-q12 vDZP-PTB-q12 - 7 - 1 0 0 4 1 - 9.56230022936654 0.18125077112859 - 5.07939553202002 -0.86935044398099 - 3.98285047147501 0.48637618126686 - 0.96112740089326 0.25898330515331 - 1 0 0 2 1 - 1.37780305999034 1.72210639436028 - 0.38144067117235 0.25045572670250 - 1 0 0 2 1 - 0.17235143439937 1.10033494167289 - 0.06394384069286 0.67782398034667 - 2 1 1 4 1 - 9.89310193249503 0.21806732095901 - 7.42381243966155 -0.42028076309939 - 1.60073860598398 0.66930565839640 - 0.65267709618342 0.38678192550182 - 2 1 1 2 1 - 0.18349808706594 2.46643366390129 - 0.06459285863785 1.56175963052175 - 3 2 2 4 1 - 5.31569244290237 -0.07857415290986 - 2.24555459847449 0.24355994518747 - 1.00194726639410 0.45115180048466 - 0.41390288647948 0.34592382741051 - 3 2 2 2 1 - 0.16721364256363 2.30077941280629 - 0.06709816168639 0.21068586376532 -# Hg vDZP-GTH-q20 vDZP-PTB-GTH-q20 vDZP-UZH-q20 vDZP-PTB-UZH-q20 vDZP-q20 vDZP-PTB-q20 7 1 0 0 4 1 @@ -13316,50 +11448,6 @@ Tl vDZP-GTH-q3 vDZP-PTB-GTH-q3 vDZP-UZH-q3 vDZP-PTB-UZH-q3 vDZP-q3 vDZP-PTB-q3 0.11731483704821 0.60417824568872 0.05445903625004 0.88601382583276 # -Tl vDZP-GTH-q13 vDZP-PTB-GTH-q13 vDZP-UZH-q13 vDZP-PTB-UZH-q13 vDZP-q13 vDZP-PTB-q13 - 5 - 1 0 0 4 1 - 1.50531304942800 0.31366263499522 - 0.92640663890584 -0.72274614509868 - 0.19547244187732 0.63424926512863 - 0.07919757153951 0.61644733853180 - 1 0 0 2 1 - 0.17942336704157 0.14478186822135 - 0.07206184621555 0.89005933768692 - 2 1 1 4 1 - 1.34044539089508 0.09097839530089 - 0.86660478509295 -0.25954380688750 - 0.21712344096658 0.36215955627690 - 0.09140867279870 0.36531570940830 - 2 1 1 2 1 - 0.59181727468396 0.01884804979372 - 0.04368249642536 1.41610394451844 - 3 2 2 2 1 - 0.11731483704821 0.60417824568872 - 0.05445903625004 0.88601382583276 -# -Tl vDZP-GTH-q21 vDZP-PTB-GTH-q21 vDZP-UZH-q21 vDZP-PTB-UZH-q21 vDZP-q21 vDZP-PTB-q21 - 5 - 1 0 0 4 1 - 1.50531304942800 0.31366263499522 - 0.92640663890584 -0.72274614509868 - 0.19547244187732 0.63424926512863 - 0.07919757153951 0.61644733853180 - 1 0 0 2 1 - 0.17942336704157 0.14478186822135 - 0.07206184621555 0.89005933768692 - 2 1 1 4 1 - 1.34044539089508 0.09097839530089 - 0.86660478509295 -0.25954380688750 - 0.21712344096658 0.36215955627690 - 0.09140867279870 0.36531570940830 - 2 1 1 2 1 - 0.59181727468396 0.01884804979372 - 0.04368249642536 1.41610394451844 - 3 2 2 2 1 - 0.11731483704821 0.60417824568872 - 0.05445903625004 0.88601382583276 -# Pb vDZP-GTH-q4 vDZP-PTB-GTH-q4 vDZP-UZH-q4 vDZP-PTB-UZH-q4 vDZP-q4 vDZP-PTB-q4 5 1 0 0 4 1 @@ -13382,50 +11470,6 @@ Pb vDZP-GTH-q4 vDZP-PTB-GTH-q4 vDZP-UZH-q4 vDZP-PTB-UZH-q4 vDZP-q4 vDZP-PTB-q4 0.20049367199591 0.83502337229076 0.08826212303161 1.09540560499395 # -Pb vDZP-GTH-q14 vDZP-PTB-GTH-q14 vDZP-UZH-q14 vDZP-PTB-UZH-q14 vDZP-q14 vDZP-PTB-q14 - 5 - 1 0 0 4 1 - 1.34175300424060 0.77557861089797 - 1.10549768954605 -1.20276530893468 - 0.21169900150679 0.72370567062165 - 0.12954785569091 0.25676126806581 - 1 0 0 2 1 - 0.54970603400906 0.13188638706674 - 0.06328484951761 1.51048598761501 - 2 1 1 4 1 - 1.41480398918653 0.15275010408036 - 1.02406921514473 -0.28887712543931 - 0.18602900578223 0.43721997283876 - 0.08279630098808 0.11852227375266 - 2 1 1 2 1 - 0.33108826957954 0.20176823986290 - 0.04648291616914 3.75048882022991 - 3 2 2 2 1 - 0.20049367199591 0.83502337229076 - 0.08826212303161 1.09540560499395 -# -Pb vDZP-GTH-q22 vDZP-PTB-GTH-q22 vDZP-UZH-q22 vDZP-PTB-UZH-q22 vDZP-q22 vDZP-PTB-q22 - 5 - 1 0 0 4 1 - 1.34175300424060 0.77557861089797 - 1.10549768954605 -1.20276530893468 - 0.21169900150679 0.72370567062165 - 0.12954785569091 0.25676126806581 - 1 0 0 2 1 - 0.54970603400906 0.13188638706674 - 0.06328484951761 1.51048598761501 - 2 1 1 4 1 - 1.41480398918653 0.15275010408036 - 1.02406921514473 -0.28887712543931 - 0.18602900578223 0.43721997283876 - 0.08279630098808 0.11852227375266 - 2 1 1 2 1 - 0.33108826957954 0.20176823986290 - 0.04648291616914 3.75048882022991 - 3 2 2 2 1 - 0.20049367199591 0.83502337229076 - 0.08826212303161 1.09540560499395 -# Bi vDZP-GTH-q5 vDZP-PTB-GTH-q5 vDZP-UZH-q5 vDZP-PTB-UZH-q5 vDZP-q5 vDZP-PTB-q5 5 1 0 0 4 1 @@ -13448,50 +11492,6 @@ Bi vDZP-GTH-q5 vDZP-PTB-GTH-q5 vDZP-UZH-q5 vDZP-PTB-UZH-q5 vDZP-q5 vDZP-PTB-q5 0.12564296739384 1.00943899937621 0.09280945334908 0.73993427110054 # -Bi vDZP-GTH-q15 vDZP-PTB-GTH-q15 vDZP-UZH-q15 vDZP-PTB-UZH-q15 vDZP-q15 vDZP-PTB-q15 - 5 - 1 0 0 4 1 - 1.59845235496009 0.09050538313500 - 1.02403193420120 -0.50555606492699 - 0.21169436187413 0.73371685659288 - 0.18831532522349 0.11202608194721 - 1 0 0 2 1 - 0.30242575223288 0.20951057355885 - 0.08499405206959 0.59724858940490 - 2 1 1 4 1 - 1.49470834605789 0.39595381064317 - 1.25436740987897 -0.56593184838731 - 0.20717531603253 0.63855902244031 - 0.07503952998793 0.14179787360372 - 2 1 1 2 1 - 0.19998513118126 0.11680662458728 - 0.06237321551959 3.08600711795465 - 3 2 2 2 1 - 0.12564296739384 1.00943899937621 - 0.09280945334908 0.73993427110054 -# -Bi vDZP-GTH-q23 vDZP-PTB-GTH-q23 vDZP-UZH-q23 vDZP-PTB-UZH-q23 vDZP-q23 vDZP-PTB-q23 - 5 - 1 0 0 4 1 - 1.59845235496009 0.09050538313500 - 1.02403193420120 -0.50555606492699 - 0.21169436187413 0.73371685659288 - 0.18831532522349 0.11202608194721 - 1 0 0 2 1 - 0.30242575223288 0.20951057355885 - 0.08499405206959 0.59724858940490 - 2 1 1 4 1 - 1.49470834605789 0.39595381064317 - 1.25436740987897 -0.56593184838731 - 0.20717531603253 0.63855902244031 - 0.07503952998793 0.14179787360372 - 2 1 1 2 1 - 0.19998513118126 0.11680662458728 - 0.06237321551959 3.08600711795465 - 3 2 2 2 1 - 0.12564296739384 1.00943899937621 - 0.09280945334908 0.73993427110054 -# Po vDZP-GTH-q6 vDZP-PTB-GTH-q6 vDZP-UZH-q6 vDZP-PTB-UZH-q6 vDZP-q6 vDZP-PTB-q6 5 1 0 0 4 1 @@ -13514,50 +11514,6 @@ Po vDZP-GTH-q6 vDZP-PTB-GTH-q6 vDZP-UZH-q6 vDZP-PTB-UZH-q6 vDZP-q6 vDZP-PTB-q6 0.16543394192754 0.96030026173057 0.06267404911583 0.78631822941379 # -Po vDZP-GTH-q16 vDZP-PTB-GTH-q16 vDZP-UZH-q16 vDZP-PTB-UZH-q16 vDZP-q16 vDZP-PTB-q16 - 5 - 1 0 0 4 1 - 1.89931541220888 0.39880209925750 - 1.33020568430947 -0.81981043896110 - 0.29544902990459 0.53026667062275 - 0.19945192242151 0.18343296426936 - 1 0 0 2 1 - 0.31502529952287 0.22451641180361 - 0.10498841122615 0.81876495880888 - 2 1 1 4 1 - 1.61190963878185 0.15549939589914 - 1.09986776311420 -0.39912221148899 - 0.20661789993471 0.54778301985863 - 0.12099013258280 0.20718032606165 - 2 1 1 2 1 - 0.47119770417431 0.77885406070291 - 0.06260353229710 1.06639792322562 - 3 2 2 2 1 - 0.16543394192754 0.96030026173057 - 0.06267404911583 0.78631822941379 -# -Po vDZP-GTH-q24 vDZP-PTB-GTH-q24 vDZP-UZH-q24 vDZP-PTB-UZH-q24 vDZP-q24 vDZP-PTB-q24 - 5 - 1 0 0 4 1 - 1.89931541220888 0.39880209925750 - 1.33020568430947 -0.81981043896110 - 0.29544902990459 0.53026667062275 - 0.19945192242151 0.18343296426936 - 1 0 0 2 1 - 0.31502529952287 0.22451641180361 - 0.10498841122615 0.81876495880888 - 2 1 1 4 1 - 1.61190963878185 0.15549939589914 - 1.09986776311420 -0.39912221148899 - 0.20661789993471 0.54778301985863 - 0.12099013258280 0.20718032606165 - 2 1 1 2 1 - 0.47119770417431 0.77885406070291 - 0.06260353229710 1.06639792322562 - 3 2 2 2 1 - 0.16543394192754 0.96030026173057 - 0.06267404911583 0.78631822941379 -# At vDZP-GTH-q7 vDZP-PTB-GTH-q7 vDZP-UZH-q7 vDZP-PTB-UZH-q7 vDZP-q7 vDZP-PTB-q7 5 1 0 0 4 1 @@ -13580,50 +11536,6 @@ At vDZP-GTH-q7 vDZP-PTB-GTH-q7 vDZP-UZH-q7 vDZP-PTB-UZH-q7 vDZP-q7 vDZP-PTB-q7 0.28619549090604 0.17410979376391 0.16875802583314 1.04897836888767 # -At vDZP-GTH-q17 vDZP-PTB-GTH-q17 vDZP-UZH-q17 vDZP-PTB-UZH-q17 vDZP-q17 vDZP-PTB-q17 - 5 - 1 0 0 4 1 - 1.92414858074914 0.52585666115586 - 1.34668870512057 -1.06772062113143 - 0.35943911322600 0.63872377476208 - 0.18878211668035 0.50295381784023 - 1 0 0 2 1 - 0.43673304614334 0.08692638955382 - 0.08666020265079 0.94350326257150 - 2 1 1 4 1 - 2.08254435370062 0.06257467662430 - 1.16029571262260 -0.25845527622364 - 0.35056346351829 0.45825780930301 - 0.16022069511223 0.51568327294871 - 2 1 1 2 1 - 0.19131469438111 0.10470403733554 - 0.06924093485824 0.92928411824138 - 3 2 2 2 1 - 0.28619549090604 0.17410979376391 - 0.16875802583314 1.04897836888767 -# -At vDZP-GTH-q25 vDZP-PTB-GTH-q25 vDZP-UZH-q25 vDZP-PTB-UZH-q25 vDZP-q25 vDZP-PTB-q25 - 5 - 1 0 0 4 1 - 1.92414858074914 0.52585666115586 - 1.34668870512057 -1.06772062113143 - 0.35943911322600 0.63872377476208 - 0.18878211668035 0.50295381784023 - 1 0 0 2 1 - 0.43673304614334 0.08692638955382 - 0.08666020265079 0.94350326257150 - 2 1 1 4 1 - 2.08254435370062 0.06257467662430 - 1.16029571262260 -0.25845527622364 - 0.35056346351829 0.45825780930301 - 0.16022069511223 0.51568327294871 - 2 1 1 2 1 - 0.19131469438111 0.10470403733554 - 0.06924093485824 0.92928411824138 - 3 2 2 2 1 - 0.28619549090604 0.17410979376391 - 0.16875802583314 1.04897836888767 -# Rn vDZP-GTH-q8 vDZP-PTB-GTH-q8 vDZP-UZH-q8 vDZP-PTB-UZH-q8 vDZP-q8 vDZP-PTB-q8 5 1 0 0 4 1 @@ -13646,50 +11558,6 @@ Rn vDZP-GTH-q8 vDZP-PTB-GTH-q8 vDZP-UZH-q8 vDZP-PTB-UZH-q8 vDZP-q8 vDZP-PTB-q8 0.33306555801957 0.24571888790948 0.21410862647938 1.21989720124417 # -Rn vDZP-GTH-q18 vDZP-PTB-GTH-q18 vDZP-UZH-q18 vDZP-PTB-UZH-q18 vDZP-q18 vDZP-PTB-q18 - 5 - 1 0 0 4 1 - 1.97401978255487 0.65875850313258 - 1.47835650062080 -1.20401293638925 - 0.33829271959307 0.97677234338510 - 0.13805066199862 0.21524723337105 - 1 0 0 2 1 - 0.23923852240862 0.07855697441265 - 0.11515673444024 1.15223879817998 - 2 1 1 4 1 - 1.86604611265494 0.25537876765073 - 1.57233484081815 -0.37768125006842 - 0.31771624709567 0.53147580674879 - 0.14123987398526 0.28507231855736 - 2 1 1 2 1 - 0.20035395127604 0.10179947033569 - 0.07719005793582 0.88190720855429 - 3 2 2 2 1 - 0.33306555801957 0.24571888790948 - 0.21410862647938 1.21989720124417 -# -Rn vDZP-GTH-q26 vDZP-PTB-GTH-q26 vDZP-UZH-q26 vDZP-PTB-UZH-q26 vDZP-q26 vDZP-PTB-q26 - 5 - 1 0 0 4 1 - 1.97401978255487 0.65875850313258 - 1.47835650062080 -1.20401293638925 - 0.33829271959307 0.97677234338510 - 0.13805066199862 0.21524723337105 - 1 0 0 2 1 - 0.23923852240862 0.07855697441265 - 0.11515673444024 1.15223879817998 - 2 1 1 4 1 - 1.86604611265494 0.25537876765073 - 1.57233484081815 -0.37768125006842 - 0.31771624709567 0.53147580674879 - 0.14123987398526 0.28507231855736 - 2 1 1 2 1 - 0.20035395127604 0.10179947033569 - 0.07719005793582 0.88190720855429 - 3 2 2 2 1 - 0.33306555801957 0.24571888790948 - 0.21410862647938 1.21989720124417 -# # ---- PTB vDZP auxiliary basis for UZH GTH potentials ---- H vDZP-AUX-GTH-q1 vDZP-AUX-PTB-GTH-q1 vDZP-AUX-UZH-q1 vDZP-AUX-PTB-UZH-q1 vDZP-AUX-q1 vDZP-AUX-PTB-q1 @@ -13718,29 +11586,6 @@ He vDZP-AUX-GTH-q2 vDZP-AUX-PTB-GTH-q2 vDZP-AUX-UZH-q2 vDZP-AUX-PTB-UZH-q2 vDZP- 2 1 1 1 1 0.61112870168021 1.00000000000000 # -Li vDZP-AUX-GTH-q1 vDZP-AUX-PTB-GTH-q1 vDZP-AUX-UZH-q1 vDZP-AUX-PTB-UZH-q1 vDZP-AUX-q1 vDZP-AUX-PTB-q1 - 10 - 1 0 0 1 1 - 46.97759060251800 1.00000000000000 - 1 0 0 1 1 - 9.55222114861910 1.00000000000000 - 1 0 0 1 1 - 2.75936225353081 1.00000000000000 - 1 0 0 1 1 - 0.11002379266295 1.00000000000000 - 1 0 0 1 1 - 0.04617080293662 1.00000000000000 - 2 1 1 1 1 - 2.04564231937789 1.00000000000000 - 2 1 1 1 1 - 0.43760045207133 1.00000000000000 - 2 1 1 1 1 - 0.14780763982791 1.00000000000000 - 3 2 2 1 1 - 0.21023075065127 1.00000000000000 - 4 3 3 1 1 - 0.24726883559043 1.00000000000000 -# Li vDZP-AUX-GTH-q3 vDZP-AUX-PTB-GTH-q3 vDZP-AUX-UZH-q3 vDZP-AUX-PTB-UZH-q3 vDZP-AUX-q3 vDZP-AUX-PTB-q3 10 1 0 0 1 1 @@ -13764,29 +11609,6 @@ Li vDZP-AUX-GTH-q3 vDZP-AUX-PTB-GTH-q3 vDZP-AUX-UZH-q3 vDZP-AUX-PTB-UZH-q3 vDZP- 4 3 3 1 1 0.24726883559043 1.00000000000000 # -Be vDZP-AUX-GTH-q2 vDZP-AUX-PTB-GTH-q2 vDZP-AUX-UZH-q2 vDZP-AUX-PTB-UZH-q2 vDZP-AUX-q2 vDZP-AUX-PTB-q2 - 10 - 1 0 0 1 1 - 97.97800850951749 1.25469412000000 - 1 0 0 1 1 - 20.06618132031040 1.12042389000000 - 1 0 0 1 1 - 5.92008480152038 0.21171185100000 - 1 0 0 1 1 - 0.26793924148258 -0.08387090120000 - 1 0 0 1 1 - 0.09055085033374 0.10149228500000 - 2 1 1 1 1 - 3.31680139086155 -0.03355593070000 - 2 1 1 1 1 - 0.37129636876516 -0.03355593070000 - 2 1 1 1 1 - 0.11010179550441 0.01077840090000 - 3 2 2 1 1 - 0.50298752987506 -0.00415890587000 - 4 3 3 1 1 - 0.57823016296138 -0.00415890587000 -# Be vDZP-AUX-GTH-q4 vDZP-AUX-PTB-GTH-q4 vDZP-AUX-UZH-q4 vDZP-AUX-PTB-UZH-q4 vDZP-AUX-q4 vDZP-AUX-PTB-q4 10 1 0 0 1 1 @@ -13936,31 +11758,6 @@ Ne vDZP-AUX-GTH-q8 vDZP-AUX-PTB-GTH-q8 vDZP-AUX-UZH-q8 vDZP-AUX-PTB-UZH-q8 vDZP- 4 3 3 1 1 1.85157979874978 1.00000000000000 # -Na vDZP-AUX-GTH-q1 vDZP-AUX-PTB-GTH-q1 vDZP-AUX-UZH-q1 vDZP-AUX-PTB-UZH-q1 vDZP-AUX-q1 vDZP-AUX-PTB-q1 - 11 - 1 0 0 1 1 - 32.13976124484110 1.00000000000000 - 1 0 0 1 1 - 4.62472071692686 1.00000000000000 - 1 0 0 1 1 - 2.41126360292320 1.00000000000000 - 1 0 0 1 1 - 1.11730681358157 1.00000000000000 - 1 0 0 1 1 - 0.17562546029207 1.00000000000000 - 1 0 0 1 1 - 0.06688457861071 1.00000000000000 - 2 1 1 1 1 - 3.92876579324768 1.00000000000000 - 2 1 1 1 1 - 0.71911133277535 1.00000000000000 - 2 1 1 1 1 - 0.08888739350112 1.00000000000000 - 3 2 2 1 1 - 0.09890795805935 1.00000000000000 - 4 3 3 1 1 - 0.50300165468959 1.00000000000000 -# Na vDZP-AUX-GTH-q9 vDZP-AUX-PTB-GTH-q9 vDZP-AUX-UZH-q9 vDZP-AUX-PTB-UZH-q9 vDZP-AUX-q9 vDZP-AUX-PTB-q9 11 1 0 0 1 1 @@ -13986,33 +11783,6 @@ Na vDZP-AUX-GTH-q9 vDZP-AUX-PTB-GTH-q9 vDZP-AUX-UZH-q9 vDZP-AUX-PTB-UZH-q9 vDZP- 4 3 3 1 1 0.50300165468959 1.00000000000000 # -Mg vDZP-AUX-GTH-q2 vDZP-AUX-PTB-GTH-q2 vDZP-AUX-UZH-q2 vDZP-AUX-PTB-UZH-q2 vDZP-AUX-q2 vDZP-AUX-PTB-q2 - 12 - 1 0 0 1 1 - 40.44201548257920 1.00000000000000 - 1 0 0 1 1 - 7.64559489965376 1.00000000000000 - 1 0 0 1 1 - 4.57639629587145 1.00000000000000 - 1 0 0 1 1 - 1.98162869326216 1.00000000000000 - 1 0 0 1 1 - 0.17052989712062 1.00000000000000 - 1 0 0 1 1 - 0.07093675763650 1.00000000000000 - 2 1 1 1 1 - 2.42520282834780 1.00000000000000 - 2 1 1 1 1 - 0.77802813701430 1.00000000000000 - 2 1 1 1 1 - 0.21265950892324 1.00000000000000 - 3 2 2 1 1 - 0.57296571534278 1.00000000000000 - 3 2 2 1 1 - 0.26183827474429 1.00000000000000 - 4 3 3 1 1 - 0.28714940531237 1.00000000000000 -# Mg vDZP-AUX-GTH-q10 vDZP-AUX-PTB-GTH-q10 vDZP-AUX-UZH-q10 vDZP-AUX-PTB-UZH-q10 vDZP-AUX-q10 vDZP-AUX-PTB-q10 12 1 0 0 1 1 @@ -14166,31 +11936,6 @@ Ar vDZP-AUX-GTH-q8 vDZP-AUX-PTB-GTH-q8 vDZP-AUX-UZH-q8 vDZP-AUX-PTB-UZH-q8 vDZP- 4 3 3 1 1 0.78015862045926 1.00000000000000 # -K vDZP-AUX-GTH-q1 vDZP-AUX-PTB-GTH-q1 vDZP-AUX-UZH-q1 vDZP-AUX-PTB-UZH-q1 vDZP-AUX-q1 vDZP-AUX-PTB-q1 - 11 - 1 0 0 1 1 - 13.42966064051830 1.00000000000000 - 1 0 0 1 1 - 6.90501739981524 1.00000000000000 - 1 0 0 1 1 - 3.05278015085674 1.00000000000000 - 1 0 0 1 1 - 1.07888104124449 1.00000000000000 - 1 0 0 1 1 - 0.47239417919225 1.00000000000000 - 1 0 0 1 1 - 0.05648650193665 1.00000000000000 - 2 1 1 1 1 - 1.15069515257005 1.00000000000000 - 2 1 1 1 1 - 0.44962172710438 1.00000000000000 - 2 1 1 1 1 - 0.07288460757424 1.00000000000000 - 3 2 2 1 1 - 0.09092855513034 1.00000000000000 - 4 3 3 1 1 - 0.94931660797322 1.00000000000000 -# K vDZP-AUX-GTH-q9 vDZP-AUX-PTB-GTH-q9 vDZP-AUX-UZH-q9 vDZP-AUX-PTB-UZH-q9 vDZP-AUX-q9 vDZP-AUX-PTB-q9 11 1 0 0 1 1 @@ -14216,31 +11961,6 @@ K vDZP-AUX-GTH-q9 vDZP-AUX-PTB-GTH-q9 vDZP-AUX-UZH-q9 vDZP-AUX-PTB-UZH-q9 vDZP-A 4 3 3 1 1 0.94931660797322 1.00000000000000 # -Ca vDZP-AUX-GTH-q2 vDZP-AUX-PTB-GTH-q2 vDZP-AUX-UZH-q2 vDZP-AUX-PTB-UZH-q2 vDZP-AUX-q2 vDZP-AUX-PTB-q2 - 11 - 1 0 0 1 1 - 10.31100216902990 1.00000000000000 - 1 0 0 1 1 - 3.78058885588809 1.00000000000000 - 1 0 0 1 1 - 1.27106305507056 1.00000000000000 - 1 0 0 1 1 - 0.53321456747430 1.00000000000000 - 1 0 0 1 1 - 0.09523742985254 1.00000000000000 - 2 1 1 1 1 - 1.25305208012304 1.00000000000000 - 2 1 1 1 1 - 0.64242181851285 1.00000000000000 - 2 1 1 1 1 - 0.12471956521799 1.00000000000000 - 3 2 2 1 1 - 0.57305890272131 1.00000000000000 - 3 2 2 1 1 - 0.24772956474292 1.00000000000000 - 4 3 3 1 1 - 0.23275174081779 1.00000000000000 -# Ca vDZP-AUX-GTH-q10 vDZP-AUX-PTB-GTH-q10 vDZP-AUX-UZH-q10 vDZP-AUX-PTB-UZH-q10 vDZP-AUX-q10 vDZP-AUX-PTB-q10 11 1 0 0 1 1 @@ -14266,37 +11986,6 @@ Ca vDZP-AUX-GTH-q10 vDZP-AUX-PTB-GTH-q10 vDZP-AUX-UZH-q10 vDZP-AUX-PTB-UZH-q10 v 4 3 3 1 1 0.23275174081779 1.00000000000000 # -Sc vDZP-AUX-GTH-q3 vDZP-AUX-PTB-GTH-q3 vDZP-AUX-UZH-q3 vDZP-AUX-PTB-UZH-q3 vDZP-AUX-q3 vDZP-AUX-PTB-q3 - 14 - 1 0 0 1 1 - 18.78391451583960 1.00000000000000 - 1 0 0 1 1 - 10.13512048987460 1.00000000000000 - 1 0 0 1 1 - 7.96218181851953 1.00000000000000 - 1 0 0 1 1 - 1.27857417068206 1.00000000000000 - 1 0 0 1 1 - 0.26156025243032 1.00000000000000 - 1 0 0 1 1 - 0.06053107287005 1.00000000000000 - 2 1 1 1 1 - 1.36668809063904 1.00000000000000 - 2 1 1 1 1 - 0.52282016443027 1.00000000000000 - 2 1 1 1 1 - 0.29085508012480 1.00000000000000 - 3 2 2 1 1 - 1.38582269331986 1.00000000000000 - 3 2 2 1 1 - 0.19254502428530 1.00000000000000 - 4 3 3 1 1 - 2.69876069000621 1.00000000000000 - 4 3 3 1 1 - 0.15781720180937 1.00000000000000 - 5 4 4 1 1 - 1.20394200855426 1.00000000000000 -# Sc vDZP-AUX-GTH-q11 vDZP-AUX-PTB-GTH-q11 vDZP-AUX-UZH-q11 vDZP-AUX-PTB-UZH-q11 vDZP-AUX-q11 vDZP-AUX-PTB-q11 14 1 0 0 1 1 @@ -14328,37 +12017,6 @@ Sc vDZP-AUX-GTH-q11 vDZP-AUX-PTB-GTH-q11 vDZP-AUX-UZH-q11 vDZP-AUX-PTB-UZH-q11 v 5 4 4 1 1 1.20394200855426 1.00000000000000 # -Ti vDZP-AUX-GTH-q4 vDZP-AUX-PTB-GTH-q4 vDZP-AUX-UZH-q4 vDZP-AUX-PTB-UZH-q4 vDZP-AUX-q4 vDZP-AUX-PTB-q4 - 14 - 1 0 0 1 1 - 13.99142569515290 1.00000000000000 - 1 0 0 1 1 - 10.94067053862730 1.00000000000000 - 1 0 0 1 1 - 7.84681781318056 1.00000000000000 - 1 0 0 1 1 - 1.68918951281582 1.00000000000000 - 1 0 0 1 1 - 0.66511946056686 1.00000000000000 - 1 0 0 1 1 - 0.13014318455331 1.00000000000000 - 2 1 1 1 1 - 1.50577570511247 1.00000000000000 - 2 1 1 1 1 - 0.68626771585730 1.00000000000000 - 2 1 1 1 1 - 0.20309697331421 1.00000000000000 - 3 2 2 1 1 - 2.36752677639140 1.00000000000000 - 3 2 2 1 1 - 0.52288680828472 1.00000000000000 - 4 3 3 1 1 - 3.38449044065775 1.00000000000000 - 4 3 3 1 1 - 0.31755522623137 1.00000000000000 - 5 4 4 1 1 - 1.99427754518508 1.00000000000000 -# Ti vDZP-AUX-GTH-q12 vDZP-AUX-PTB-GTH-q12 vDZP-AUX-UZH-q12 vDZP-AUX-PTB-UZH-q12 vDZP-AUX-q12 vDZP-AUX-PTB-q12 14 1 0 0 1 1 @@ -14390,37 +12048,6 @@ Ti vDZP-AUX-GTH-q12 vDZP-AUX-PTB-GTH-q12 vDZP-AUX-UZH-q12 vDZP-AUX-PTB-UZH-q12 v 5 4 4 1 1 1.99427754518508 1.00000000000000 # -V vDZP-AUX-GTH-q5 vDZP-AUX-PTB-GTH-q5 vDZP-AUX-UZH-q5 vDZP-AUX-PTB-UZH-q5 vDZP-AUX-q5 vDZP-AUX-PTB-q5 - 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14 - 1 0 0 1 1 - 20.18342762413530 1.00000000000000 - 1 0 0 1 1 - 15.00961258904560 1.00000000000000 - 1 0 0 1 1 - 14.27310630435270 1.00000000000000 - 1 0 0 1 1 - 1.79195384042773 1.00000000000000 - 1 0 0 1 1 - 0.33171892305889 1.00000000000000 - 1 0 0 1 1 - 0.05579491958844 1.00000000000000 - 2 1 1 1 1 - 1.81315575752394 1.00000000000000 - 2 1 1 1 1 - 0.96013562239457 1.00000000000000 - 2 1 1 1 1 - 0.21734745724291 1.00000000000000 - 3 2 2 1 1 - 2.37116576682886 1.00000000000000 - 3 2 2 1 1 - 0.38802252254574 1.00000000000000 - 4 3 3 1 1 - 4.12506205268353 1.00000000000000 - 4 3 3 1 1 - 0.37023509104382 1.00000000000000 - 5 4 4 1 1 - 3.18493291391658 1.00000000000000 -# Cr vDZP-AUX-GTH-q14 vDZP-AUX-PTB-GTH-q14 vDZP-AUX-UZH-q14 vDZP-AUX-PTB-UZH-q14 vDZP-AUX-q14 vDZP-AUX-PTB-q14 14 1 0 0 1 1 @@ -14514,37 +12110,6 @@ Cr vDZP-AUX-GTH-q14 vDZP-AUX-PTB-GTH-q14 vDZP-AUX-UZH-q14 vDZP-AUX-PTB-UZH-q14 v 5 4 4 1 1 3.18493291391658 1.00000000000000 # -Mn vDZP-AUX-GTH-q7 vDZP-AUX-PTB-GTH-q7 vDZP-AUX-UZH-q7 vDZP-AUX-PTB-UZH-q7 vDZP-AUX-q7 vDZP-AUX-PTB-q7 - 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8 - 1 0 0 1 1 - 0.47665812802135 0.16415530000000 - 1 0 0 1 1 - 0.35127829568718 0.41499410000000 - 1 0 0 1 1 - 0.11219832695911 0.02076750000000 - 2 1 1 1 1 - 0.27020568059446 0.00283600000000 - 2 1 1 1 1 - 0.24249469096786 0.01818750000000 - 3 2 2 1 1 - 0.30125881016359 -0.03653720000000 - 3 2 2 1 1 - 0.17552577717366 -0.03653720000000 - 4 3 3 1 1 - 0.30292932429161 1.00000000000000 -# -Bi vDZP-AUX-GTH-q23 vDZP-AUX-PTB-GTH-q23 vDZP-AUX-UZH-q23 vDZP-AUX-PTB-UZH-q23 vDZP-AUX-q23 vDZP-AUX-PTB-q23 - 8 - 1 0 0 1 1 - 0.47665812802135 0.16415530000000 - 1 0 0 1 1 - 0.35127829568718 0.41499410000000 - 1 0 0 1 1 - 0.11219832695911 0.02076750000000 - 2 1 1 1 1 - 0.27020568059446 0.00283600000000 - 2 1 1 1 1 - 0.24249469096786 0.01818750000000 - 3 2 2 1 1 - 0.30125881016359 -0.03653720000000 - 3 2 2 1 1 - 0.17552577717366 -0.03653720000000 - 4 3 3 1 1 - 0.30292932429161 1.00000000000000 -# Po vDZP-AUX-GTH-q6 vDZP-AUX-PTB-GTH-q6 vDZP-AUX-UZH-q6 vDZP-AUX-PTB-UZH-q6 vDZP-AUX-q6 vDZP-AUX-PTB-q6 8 1 0 0 1 1 @@ -17404,44 +13348,6 @@ Po vDZP-AUX-GTH-q6 vDZP-AUX-PTB-GTH-q6 vDZP-AUX-UZH-q6 vDZP-AUX-PTB-UZH-q6 vDZP- 4 3 3 1 1 0.31694008614165 1.00000000000000 # -Po vDZP-AUX-GTH-q16 vDZP-AUX-PTB-GTH-q16 vDZP-AUX-UZH-q16 vDZP-AUX-PTB-UZH-q16 vDZP-AUX-q16 vDZP-AUX-PTB-q16 - 8 - 1 0 0 1 1 - 1.56921206258724 -0.17087020000000 - 1 0 0 1 1 - 1.01789137254199 0.16415530000000 - 1 0 0 1 1 - 0.35061293025441 0.41499410000000 - 1 0 0 1 1 - 0.14902948461886 0.02076750000000 - 2 1 1 1 1 - 0.39053122972702 0.00283600000000 - 2 1 1 1 1 - 0.18598714954553 0.01818750000000 - 3 2 2 1 1 - 0.31796213563658 -0.03653720000000 - 4 3 3 1 1 - 0.31694008614165 1.00000000000000 -# -Po vDZP-AUX-GTH-q24 vDZP-AUX-PTB-GTH-q24 vDZP-AUX-UZH-q24 vDZP-AUX-PTB-UZH-q24 vDZP-AUX-q24 vDZP-AUX-PTB-q24 - 8 - 1 0 0 1 1 - 1.56921206258724 -0.17087020000000 - 1 0 0 1 1 - 1.01789137254199 0.16415530000000 - 1 0 0 1 1 - 0.35061293025441 0.41499410000000 - 1 0 0 1 1 - 0.14902948461886 0.02076750000000 - 2 1 1 1 1 - 0.39053122972702 0.00283600000000 - 2 1 1 1 1 - 0.18598714954553 0.01818750000000 - 3 2 2 1 1 - 0.31796213563658 -0.03653720000000 - 4 3 3 1 1 - 0.31694008614165 1.00000000000000 -# At vDZP-AUX-GTH-q7 vDZP-AUX-PTB-GTH-q7 vDZP-AUX-UZH-q7 vDZP-AUX-PTB-UZH-q7 vDZP-AUX-q7 vDZP-AUX-PTB-q7 9 1 0 0 1 1 @@ -17463,48 +13369,6 @@ At vDZP-AUX-GTH-q7 vDZP-AUX-PTB-GTH-q7 vDZP-AUX-UZH-q7 vDZP-AUX-PTB-UZH-q7 vDZP- 4 3 3 1 1 0.39231032990171 1.00000000000000 # -At vDZP-AUX-GTH-q17 vDZP-AUX-PTB-GTH-q17 vDZP-AUX-UZH-q17 vDZP-AUX-PTB-UZH-q17 vDZP-AUX-q17 vDZP-AUX-PTB-q17 - 9 - 1 0 0 1 1 - 1.58347870443569 1.00000000000000 - 1 0 0 1 1 - 1.19971047699315 0.16415530000000 - 1 0 0 1 1 - 0.36935439272083 0.41499410000000 - 1 0 0 1 1 - 0.15090492917883 0.02076750000000 - 2 1 1 1 1 - 0.26681239792955 0.00283600000000 - 2 1 1 1 1 - 0.45906292296897 0.01818750000000 - 3 2 2 1 1 - 0.38419242326123 -0.03653720000000 - 3 2 2 1 1 - 0.17760092545749 -0.03653720000000 - 4 3 3 1 1 - 0.39231032990171 1.00000000000000 -# -At vDZP-AUX-GTH-q25 vDZP-AUX-PTB-GTH-q25 vDZP-AUX-UZH-q25 vDZP-AUX-PTB-UZH-q25 vDZP-AUX-q25 vDZP-AUX-PTB-q25 - 9 - 1 0 0 1 1 - 1.58347870443569 1.00000000000000 - 1 0 0 1 1 - 1.19971047699315 0.16415530000000 - 1 0 0 1 1 - 0.36935439272083 0.41499410000000 - 1 0 0 1 1 - 0.15090492917883 0.02076750000000 - 2 1 1 1 1 - 0.26681239792955 0.00283600000000 - 2 1 1 1 1 - 0.45906292296897 0.01818750000000 - 3 2 2 1 1 - 0.38419242326123 -0.03653720000000 - 3 2 2 1 1 - 0.17760092545749 -0.03653720000000 - 4 3 3 1 1 - 0.39231032990171 1.00000000000000 -# Rn vDZP-AUX-GTH-q8 vDZP-AUX-PTB-GTH-q8 vDZP-AUX-UZH-q8 vDZP-AUX-PTB-UZH-q8 vDZP-AUX-q8 vDZP-AUX-PTB-q8 9 1 0 0 1 1 @@ -17526,48 +13390,6 @@ Rn vDZP-AUX-GTH-q8 vDZP-AUX-PTB-GTH-q8 vDZP-AUX-UZH-q8 vDZP-AUX-PTB-UZH-q8 vDZP- 4 3 3 1 1 0.27748975590875 1.00000000000000 # -Rn vDZP-AUX-GTH-q18 vDZP-AUX-PTB-GTH-q18 vDZP-AUX-UZH-q18 vDZP-AUX-PTB-UZH-q18 vDZP-AUX-q18 vDZP-AUX-PTB-q18 - 9 - 1 0 0 1 1 - 1.58034835466668 1.00000000000000 - 1 0 0 1 1 - 1.20149521855603 0.16415530000000 - 1 0 0 1 1 - 0.47728851977504 0.41499410000000 - 1 0 0 1 1 - 0.20717332119844 0.02076750000000 - 2 1 1 1 1 - 0.16359512321531 0.00283600000000 - 2 1 1 1 1 - 0.34721303477534 0.01818750000000 - 3 2 2 1 1 - 0.38924412512516 -0.03653720000000 - 3 2 2 1 1 - 0.18043586983571 -0.03653720000000 - 4 3 3 1 1 - 0.27748975590875 1.00000000000000 -# -Rn vDZP-AUX-GTH-q26 vDZP-AUX-PTB-GTH-q26 vDZP-AUX-UZH-q26 vDZP-AUX-PTB-UZH-q26 vDZP-AUX-q26 vDZP-AUX-PTB-q26 - 9 - 1 0 0 1 1 - 1.58034835466668 1.00000000000000 - 1 0 0 1 1 - 1.20149521855603 0.16415530000000 - 1 0 0 1 1 - 0.47728851977504 0.41499410000000 - 1 0 0 1 1 - 0.20717332119844 0.02076750000000 - 2 1 1 1 1 - 0.16359512321531 0.00283600000000 - 2 1 1 1 1 - 0.34721303477534 0.01818750000000 - 3 2 2 1 1 - 0.38924412512516 -0.03653720000000 - 3 2 2 1 1 - 0.18043586983571 -0.03653720000000 - 4 3 3 1 1 - 0.27748975590875 1.00000000000000 -# # ---- tblite GFN1-xTB static STO-6G Gaussian basis for UZH GTH potentials ---- H GFN1-GTH-q1 GFN1-xTB-GTH-q1 GFN1-xTB-STO6G-GTH-q1 GFN1-UZH-q1 GFN1-xTB-UZH-q1 GFN1-xTB-STO6G-UZH-q1 GFN1-q1 GFN1-xTB-q1 GFN1-xTB-STO6G-q1