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BASIS_MOLOPT_UCL
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BASIS_MOLOPT_UCL
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####################################################################
# #
# Primary Basis Sets Optimised from Molecular Calculations #
# #
# by #
# #
# Sanliang Ling & Ben Slater #
# #
# University College London #
# #
# E-mail: [email protected] #
# #
# Updated 16 August 2016 #
# #
# The basis sets in this library were optimised following the #
# strategy of fitting primary MOLOPT basis sets as described by #
# VandeVondele and Hutter in J. Chem. Phys. 127, 114105 (2007), #
# and the molecules used in the basis set optimisations were taken #
# from Phys. Chem. Chem. Phys. 7, 3297 (2005). The basis sets #
# included in this library have not been exhaustively tested. If #
# you encounter problems when using these basis sets, please get #
# in touch with the authors. #
# #
####################################################################
Li TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q3
1
2 0 1 5 4 1
7.13312757 0.47266493 0.08498231 -0.03680783 0.23206542 -0.02748483
1.99999705 0.71198626 0.23222511 -0.02411780 0.39543883 -0.02079119
0.61203094 0.31916594 0.25557879 -0.48603249 -0.77227442 -0.39476639
0.08436674 0.18424503 -0.86749999 -0.45250305 0.07480199 -0.87674744
0.03261317 0.36585557 -0.34781138 0.74637586 -0.43332511 -0.27255410
Li TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q3
1
2 0 1 5 4 2
7.13312757 0.40262903 -0.00444052 -0.18113337 0.57978381 -0.02839392 0.03564938
1.99999705 0.66106928 0.16355960 -0.06180937 0.30549354 -0.01587817 0.07327702
0.61203094 0.57981129 0.20818460 0.03435861 -0.73188840 -0.40075981 0.43034594
0.08436674 0.18165704 -0.89286956 -0.37257925 -0.15809772 -0.89080682 0.01750450
0.03261317 0.17803613 -0.36424120 0.90739985 0.09934242 -0.21165171 -0.89880786
Be TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q4
1
2 0 1 6 4 1
14.92741041 -0.24225309 0.07912080 0.07160832 -0.07133780 -0.01902671
6.93461196 -0.51554840 0.17004907 0.15058196 -0.23402160 -0.01755883
2.22220838 -0.64838710 0.35793037 -0.04426985 0.53637823 -0.10032566
0.73291399 -0.27892924 0.12004614 0.05480791 -0.79848899 -0.43254014
0.22500713 -0.14719090 -0.49696063 0.83568717 0.12124207 -0.80682209
0.07414407 -0.39452602 -0.75850387 -0.51851765 -0.01260568 -0.38885934
Be TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q4
1
2 0 1 6 4 2
14.92741041 -0.22919042 0.11354867 -0.00988968 0.12253041 -0.01760319 0.02516624
6.93461196 -0.47761278 0.25262577 -0.02610249 0.31628482 -0.01897693 0.02023791
2.22220838 -0.68041592 0.30210288 -0.15468988 -0.53493731 -0.08845080 0.13033322
0.73291399 -0.17533668 0.20158832 -0.13732148 0.76649660 -0.42730455 0.55382567
0.22500713 -0.24214198 -0.11094373 0.95449210 0.05391550 -0.79615818 0.11483132
0.07414407 -0.40867625 -0.88265191 -0.21302475 0.09147880 -0.41838909 -0.81367146
B TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q3
1
2 0 2 4 3 3 1
3.05344407 0.44413097 -0.46239620 0.76498434 -0.13632461 -0.10291195 0.18482843 -0.05565535
0.91548397 0.05680041 0.05254337 -0.08062152 -0.40402971 -0.31798566 0.82119618 -0.50013171
0.32992005 -0.79962910 0.18051956 0.56679648 -0.74214990 -0.40195506 -0.53441638 -0.71513624
0.10165538 -0.40014334 -0.86651119 -0.29502692 -0.51709683 0.85248248 0.07664473 -0.48512979
B TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q3
1
2 0 2 4 3 3 2
3.05344407 0.02740202 0.23465468 0.96625039 -0.17029278 -0.07776348 0.18490986 -0.02098996 0.06507035
0.91548397 0.05577852 0.02618793 0.09763084 -0.54518632 -0.23004385 0.76272568 -0.13851659 0.56915861
0.32992005 -0.88001782 0.46538603 -0.08324513 -0.64471759 -0.45855872 -0.61067687 -0.29816470 0.75338331
0.10165538 -0.47085721 -0.85303412 0.22338005 -0.50804673 0.85484301 -0.10550664 -0.94417710 -0.32285897
Na DZVPd-MOLOPT-SR-GTH DZVPd-MOLOPT-SR-GTH-q9
1
2 0 2 7 3 2 1
23.51880076 0.05121893 0.00522192 -0.01170793 -0.06471160 -0.01510349 0.00098267
11.13565610 0.26017475 0.08656604 0.06667243 -0.16399031 -0.01457466 -0.00107585
4.64781382 -0.12431474 -0.05581612 -0.05994707 -0.43432621 -0.09734026 0.01302404
1.86670826 -0.68502106 -0.17485523 0.02908035 -0.64465460 -0.07585091 0.04832689
0.73468370 -0.52211729 -0.07398758 0.56864551 -0.53705879 -0.15980590 0.11374858
0.27567300 -0.28051081 -0.33142405 -0.78093699 -0.23260091 0.15678192 0.42883835
0.04989511 -0.30607995 0.91840797 -0.24032913 -0.14888064 0.96654668 0.89479142
Na TZVPd-MOLOPT-SR-GTH TZVPd-MOLOPT-SR-GTH-q9
1
2 0 2 7 4 3 1
23.51880076 0.32906202 -0.03266532 -0.19034067 0.60842280 -0.06749866 0.00536870 0.00005787 0.00120081
11.13565610 0.44095492 -0.06788895 -0.04010760 0.35086493 -0.14704884 0.00581279 0.09917271 -0.00150020
4.64781382 -0.15227815 0.02068139 -0.03814992 -0.03740572 -0.43284505 0.00644692 0.10554678 0.01366167
1.86670826 -0.69528455 0.16050406 -0.02192426 0.13994680 -0.59022330 0.01600724 0.34865642 0.04945231
0.73468370 -0.33599343 0.02462996 0.40914772 0.67746728 -0.54062118 -0.03251378 0.15295063 0.11161920
0.27567300 -0.22010460 0.02140430 -0.89039559 0.16360280 -0.34157775 0.45644431 -0.81328648 0.44241019
0.04989511 0.17126029 0.98339718 0.00442195 0.00184865 0.17075002 0.88895503 0.41549315 0.88835720
Na TZV2Pd-MOLOPT-SR-GTH TZV2Pd-MOLOPT-SR-GTH-q9
1
2 0 2 7 4 3 2
23.51880076 0.05987016 -0.02075994 0.05583781 0.05701398 -0.06705106 0.00687956 -0.00689566 -0.03777063 0.30363030
11.13565610 0.26471133 -0.18218870 0.48384236 0.45982928 -0.14918512 0.06365543 0.07244818 -0.11220599 0.86210809
4.64781382 -0.16220099 0.18235267 -0.37817714 -0.47845872 -0.43459541 0.07751057 0.06032968 -0.00800104 0.17051177
1.86670826 -0.46853792 -0.21689620 -0.27104215 0.51164897 -0.59805071 0.22222589 0.25121619 0.09264357 -0.33426536
0.73468370 -0.71872916 -0.29715661 0.08594014 0.01610544 -0.54579628 0.07423963 0.11554667 0.10325546 0.07408220
0.27567300 0.29553362 0.03666608 -0.71428441 0.44920875 -0.28958703 -0.04226864 -0.94907090 0.43766473 0.06368780
0.04989511 -0.27675768 0.89243117 0.16943726 0.30422219 0.21202808 0.96602809 -0.11776189 0.88041141 0.11927436
Mg SZV-MOLOPT-SR-GTH-q2
1
2 0 0 4 1
1.45920927 -0.04640760
0.66519165 -0.22631046
0.11168453 0.93716954
0.03989023 0.26142526
Mg DZVP-MOLOPT-SR-GTH-q2
1
2 0 1 4 2 1
1.45920927 0.09820758 -0.11426675 -0.05305226
0.66519165 -0.07142564 -0.23288441 0.07892509
0.11168453 0.10631928 0.95961265 0.98269301
0.03989023 0.98688898 -0.10886471 0.15896770
Mg TZVP-MOLOPT-SR-GTH-q2
1
2 0 1 4 3 1
1.45920927 0.55026938 -0.11488140 0.51847834 -0.05298440
0.66519165 0.35378704 -0.26510705 0.49521462 0.07873988
0.11168453 0.02498175 0.94091985 0.31915580 0.98225857
0.03989023 0.75591947 0.17660788 -0.61974372 0.16174294
Mg TZV2P-MOLOPT-SR-GTH-q2
1
2 0 1 4 3 2
1.45920927 0.21567431 -0.65670783 0.38433525 -0.03287411 0.06067532
0.66519165 -0.03641401 -0.54119840 0.32753012 0.05053735 -0.09255099
0.11168453 0.74415627 0.42526248 0.50086946 0.94579717 -0.31139014
0.03989023 0.63118148 -0.30820602 -0.70295108 0.31911282 0.94381619
Mg DZVPd-MOLOPT-SR-GTH-q10
1
2 0 2 7 3 2 1
30.65304796 0.06810621 -0.00364941 0.01839392 0.06366735 0.00349649 0.00179711
12.92438907 0.24224923 -0.01816235 0.03197839 0.23462454 0.02811018 -0.00354478
4.96837710 -0.25303586 0.02445311 -0.02015865 0.52721078 0.04114239 0.03735668
1.85182756 -0.68475921 0.12075924 -0.41519830 0.69028150 0.11157420 0.00310121
0.67356533 -0.39526519 0.20530436 -0.22554859 0.42385151 -0.07421312 0.37851970
0.16862642 -0.49593555 -0.42201445 0.74389330 0.07957485 -0.75561818 0.77646853
0.05942825 0.03959656 -0.87420249 -0.47073732 0.02181242 -0.63921019 0.50239280
Mg TZVPd-MOLOPT-SR-GTH TZVPd-MOLOPT-SR-GTH-q10
1
2 0 2 7 4 3 1
30.65304796 0.05566220 -0.04639911 -0.03082174 0.01105068 0.06131858 0.00222323 0.01738808 0.00190726
12.92438907 0.15485578 -0.07839258 -0.17279410 0.00721870 0.21848260 0.02523116 0.09485139 -0.00376032
4.96837710 -0.14946811 0.08364649 0.18829031 -0.00804993 0.50417910 0.03433323 0.15879257 0.03813609
1.85182756 -0.59677823 -0.24360391 0.58582055 0.41299450 0.61928348 0.11468797 0.37245249 0.00400604
0.67356533 -0.43060617 0.86707446 -0.07282205 -0.13341521 0.49254593 -0.12377998 -0.21816027 0.38070703
0.16862642 0.15777521 -0.01742454 0.62102138 -0.75436198 0.18838913 -0.76750646 -0.48940526 0.78380264
0.05942825 -0.61977557 -0.41622157 -0.44674674 -0.49227523 -0.18084476 -0.61695923 0.73461114 0.48910877
Mg TZV2Pd-MOLOPT-SR-GTH TZV2Pd-MOLOPT-SR-GTH-q10
1
2 0 2 7 4 3 2
30.65304796 0.03832856 0.03410565 -0.05726010 0.01405796 0.04772165 0.00155455 -0.04227873 0.73973774 0.57597186
12.92438907 0.12041741 0.09806039 -0.18478952 -0.04630135 0.19835753 0.02133294 -0.13253516 0.22469474 0.18056290
4.96837710 -0.11770704 -0.09357593 0.20020398 0.05166972 0.40635317 0.02811438 -0.33864886 0.06270355 0.00078117
1.85182756 -0.70245366 -0.26378306 0.16003309 0.58694747 0.65107036 0.09890907 -0.31886930 -0.14233579 -0.11652749
0.67356533 -0.31342679 -0.14348634 0.59635713 -0.69376998 0.07675577 -0.11283400 -0.53561612 0.26242529 -0.27803803
0.16862642 0.61383391 -0.35563189 0.59497428 0.35008314 -0.33917005 -0.74427349 -0.44173649 0.46697832 -0.62987964
0.05942825 0.04130455 -0.87396833 -0.43271893 -0.21588532 0.49843119 -0.64984193 0.53129136 0.30194928 -0.38473456
Al TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q3
1
2 0 2 4 3 3 1
1.21290232 0.22135382 0.03053096 0.97164651 0.06278115 -0.09053357 -0.01674916 0.25867854
0.45418145 0.33360959 -0.06022193 -0.14800945 0.06751615 0.14046136 0.98746061 0.36218312
0.24241850 -0.87948583 0.26616966 0.16343141 -0.87658124 0.47104607 -0.00957066 0.76394631
0.07826850 -0.25731653 -0.96155857 0.08536058 -0.47234037 -0.86613502 0.15668250 0.46722033
Al TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q3
1
2 0 2 4 3 3 2
1.21290232 0.04191316 -0.11967210 0.97843688 0.07729376 -0.08198910 -0.01592266 0.23990516 0.33485365
0.45418145 0.29645712 -0.18633404 -0.18838758 0.16891462 0.20336075 0.96423423 0.38499176 0.70437400
0.24241850 -0.67256811 0.64572165 0.04808153 -0.93924586 0.31372965 0.09638002 0.72839371 -0.04237445
0.07826850 -0.67676333 -0.73075424 -0.06971057 -0.28863600 -0.92384842 0.24639340 0.51348755 -0.62444752
K TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q9
1
2 0 2 6 4 3 1
2.89127038 -0.09839362 0.04530168 0.43142302 0.12309905 0.59755273 -0.02037961 -0.08395148 -0.16314390
2.71495799 -0.39015931 -0.03047931 -0.47205047 0.31115909 -0.60247875 0.00729365 0.16535512 0.31613258
0.95406264 0.61132652 -0.07245108 0.06915278 -0.51599814 -0.33088248 -0.05135055 0.04839605 0.32589457
0.40759626 0.65962578 -0.19729201 -0.25707248 0.65557913 -0.32776816 -0.03938392 0.22458451 0.41014212
0.16333988 -0.00962440 -0.05116848 0.71989304 0.42128260 -0.24975019 0.15472773 -0.94251632 0.59600176
0.03685406 0.17080836 0.97479601 -0.04391101 0.12045557 0.02568558 0.98559770 0.15650062 0.49376343
K TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q9
1
2 0 2 6 4 3 2
2.89127038 0.00160219 0.06185237 0.41850384 0.07890348 0.60024535 -0.08096583 0.01239564 -0.16168246 -0.17697224
2.71495799 -0.43398784 0.07656486 -0.37368664 0.25379611 -0.62525588 0.10799255 0.10945605 0.31173721 0.29531942
0.95406264 0.51915908 -0.27786937 -0.14408753 -0.64641906 -0.32463550 -0.03697918 -0.16121396 0.32005087 0.19821937
0.40759626 0.69726468 0.03364583 -0.30707066 0.64137575 -0.35964177 0.02530951 0.05385659 0.39792856 0.48251640
0.16333988 0.15294030 -0.11237219 0.75264243 0.23698163 -0.04695695 -0.14286236 -0.96620457 0.59764908 0.03437196
0.03685406 0.18043574 0.94833600 0.06073377 -0.20971656 0.10874391 0.97947152 -0.15944897 0.50863993 -0.77985437
Ca TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q10
1
2 0 2 6 4 3 1
5.28498554 -0.16728826 0.23788167 -0.39865948 -0.14207526 0.06873510 0.03729436 0.04279141 -0.08760041
4.09175205 0.44311899 -0.32892965 0.60339291 0.06903192 0.02428677 -0.05305791 0.01172939 0.21914182
1.42952037 -0.15382953 0.11159745 -0.22340936 0.06887016 -0.56083219 -0.12223895 0.07181411 0.40045295
0.61437553 -0.86241138 -0.30635494 0.39106017 -0.01658641 -0.73765765 -0.33477689 0.11817716 0.38460365
0.24297057 -0.04319329 -0.13509726 -0.18429198 0.96307022 -0.27888535 0.41271453 -0.86344695 0.71464762
0.05500016 -0.07986007 0.84300592 0.49008599 0.20622018 -0.24132354 0.83572889 0.48308133 0.35397639
Ca TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q10
1
2 0 2 6 4 3 2
5.28498554 -0.13908377 0.22296271 -0.43662153 -0.18725177 0.06234884 0.05598970 0.03032640 -0.09326327 -0.07075446
4.09175205 0.37216176 -0.31228940 0.65385236 0.04871719 0.02830989 -0.04367918 0.02887279 0.23358889 0.17160951
1.42952037 -0.12163674 0.10801144 -0.21237528 0.08814995 -0.55046080 -0.15211638 0.09206448 0.41126468 0.21249173
0.61437553 -0.86416022 -0.36622031 0.21893727 0.23667262 -0.70941811 -0.35653421 0.19949147 0.44187009 0.47399032
0.24297057 0.19649026 0.07843307 -0.19319444 0.94532907 -0.26374013 0.08581567 -0.95745693 0.67124207 -0.08012302
0.05500016 -0.20487683 0.83715436 0.50147567 0.07163802 -0.34564601 0.91506115 0.18234632 0.34897632 -0.83024377
Sc TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q11
1
2 0 3 6 4 3 3 1
7.59635856 0.00668019 0.00765231 0.00387730 0.05151875 -0.13040364 0.03541153 0.03158168 0.06002239 -0.03441130 0.04905328 0.00188548
3.53190804 0.56065416 -0.07276157 0.44944982 0.51025741 0.09196636 -0.04327134 -0.04117327 0.26385983 -0.03160461 0.30258373 -0.01710774
1.35843299 -0.53748740 0.05772640 -0.25618757 0.09831678 0.71574007 -0.14075309 0.01556145 0.44684322 -0.09703680 0.58869559 -0.17074477
0.54334848 -0.60549614 -0.16060022 0.43194089 0.55949750 0.60881525 -0.27306885 -0.12769855 0.58273690 -0.39069892 0.04467497 -0.69735363
0.19728366 0.16813367 0.09761258 -0.71371685 0.64087239 0.06153352 0.45028065 -0.88915066 0.59821152 0.21460125 -0.69798174 -0.66816333
0.05442881 -0.04283777 0.97774956 0.19074346 0.05968362 0.29632895 0.83650638 0.43608416 0.17224143 0.88865152 0.26514148 -0.19443678
Sc TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q11
1
2 0 3 6 4 3 3 2
7.59635856 0.00461937 0.00673780 -0.02127004 0.07379229 -0.13466822 -0.00089306 0.03424839 0.05314173 -0.05974131 0.01963557 0.00125809 0.00252990
3.53190804 0.60681259 -0.08374008 -0.03132288 0.67555536 0.10195030 -0.01954001 -0.03475511 0.22391821 -0.23156795 0.23455853 -0.01135934 0.00463843
1.35843299 -0.58739564 0.02323915 -0.09256775 0.04407867 0.72126685 0.10088695 0.00161410 0.36717617 -0.45939011 0.45533954 -0.08773784 0.35544080
0.54334848 -0.51023446 -0.37310475 0.21365305 0.64330302 0.66863839 -0.08731027 -0.08393059 0.56344177 -0.40738987 -0.15978520 -0.51663492 0.68186926
0.19728366 -0.13059587 0.32481076 -0.87592496 0.24587941 -0.06448892 0.23787345 -0.96810873 0.68582559 0.54212132 -0.36394256 -0.76390993 -0.20338457
0.05442881 -0.09658691 0.86469241 0.42083907 0.24888000 0.00293654 0.96188999 0.23094948 0.15618862 0.52144603 0.76110259 -0.37643250 -0.60607173
Ti TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q12
1
2 0 3 6 4 3 3 1
7.88456993 -0.00596180 -0.00114565 -0.20451316 -0.01400306 -0.15094494 0.01844905 -0.00801181 0.07320298 -0.09665507 0.01008161 0.00602792
3.89469846 0.38022594 -0.32362206 -0.84811692 -0.00277566 0.13905579 -0.02969644 0.00325245 0.26829316 -0.22985490 -0.06208662 -0.01864667
1.51358883 -0.59816358 0.25350524 -0.32935605 -0.02608852 0.67519391 0.17804108 0.35171672 0.46273015 -0.65442032 0.10583181 -0.03905058
0.59676808 -0.69815989 -0.31441750 -0.20203017 0.13595979 0.63177335 -0.15202784 0.09157636 0.51986893 -0.12614789 -0.44795517 -0.43043977
0.22222213 0.02145075 0.75920016 -0.27838130 -0.40576801 0.30152252 -0.38107944 -0.83613826 0.57610209 0.69288732 -0.14749379 -0.76461908
0.07707846 0.09851727 0.39466352 -0.10992871 0.90331770 0.10926529 0.89372542 -0.41073977 0.32616497 0.11641495 0.87316951 -0.47767173
Ti TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q12
1
2 0 3 6 4 3 3 2
7.88456993 -0.00711052 -0.05401697 0.02415794 0.24126898 -0.14599251 -0.04608420 0.00854154 0.07299844 -0.01967990 0.06579174 0.00569207 -0.00142206
3.89469846 0.40748180 -0.22131904 0.36485267 0.77692586 0.13694724 0.03542546 -0.01423412 0.27340604 -0.08064236 0.21448502 -0.01677832 0.00700278
1.51358883 -0.61829947 -0.04968812 -0.15864514 0.40404935 0.64424457 0.21416309 0.36995222 0.45774811 -0.12129995 0.42980031 -0.04885228 0.19645195
0.59676808 -0.67183780 -0.08732850 0.38641119 0.08888227 0.63888854 0.11570520 0.02000790 0.55956451 -0.20767208 0.33230621 -0.40340045 0.69461549
0.22222213 -0.01566521 -0.12028576 -0.83171506 0.31461897 0.19577149 0.32156609 -0.90010247 0.63016246 0.32859804 -0.69955753 -0.73435441 0.11066518
0.07707846 -0.00153759 0.96100791 0.00819165 0.26083416 -0.31364875 0.91321575 0.22863730 -0.01303350 0.90955564 0.40636333 -0.54340706 -0.68309451
V TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q13
1
2 0 3 6 4 3 3 1
7.98462375 0.02087541 -0.00975098 0.02120107 0.03099923 -0.17157839 -0.01684344 0.01682335 0.09036199 -0.01161683 0.09137089 -0.00318569
4.19216995 0.42475532 -0.25067357 0.26611498 0.33725015 0.19107997 -0.00355376 -0.01871944 0.30728774 0.04029333 0.33566567 -0.01236813
1.67440329 -0.60690412 0.29451036 -0.14319412 -0.33682980 0.66551468 -0.01422047 0.37747378 0.49587427 0.03394291 0.72419759 -0.18175053
0.66666458 -0.61757168 -0.08479144 0.28100055 0.72222853 0.63922519 -0.06264901 0.02670691 0.67892663 -0.28749821 -0.52617981 -0.77180670
0.24241988 0.09883238 0.10332899 -0.87706388 0.45031275 0.23669763 0.69335240 -0.66031685 0.43624695 0.41501290 -0.26308693 -0.58022549
0.06739027 0.24423739 0.91239512 0.24500289 0.21783356 -0.16280323 0.71752282 0.64818862 -0.01627523 0.86150940 -0.09185774 -0.18562438
V TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q13
1
2 0 3 6 4 3 3 2
7.98462375 0.02505071 0.00126526 0.02486659 0.02372600 -0.15556376 -0.02644929 0.07245827 0.10318547 -0.03622826 0.06839584 -0.00364917 0.00299781
4.19216995 0.49704089 -0.06967192 0.28638067 0.21049186 0.17709356 0.00914813 -0.07350461 0.36979884 -0.06711415 0.27164423 0.00183989 0.03468424
1.67440329 -0.71303504 0.08510777 -0.15587176 -0.31639176 0.73334521 0.16087161 0.15906824 0.62264289 -0.15001178 0.60121485 -0.11210686 0.26816801
0.66666458 -0.47948319 -0.16778279 0.31582010 0.80017348 0.62472119 0.00388274 -0.15942285 0.52490962 -0.27653388 -0.66152931 -0.66273377 0.58308677
0.24241988 0.11800418 0.05404557 -0.88013352 0.43649766 -0.06681632 0.48554995 -0.85430420 0.42376888 0.43383913 -0.33843659 -0.64313782 -0.23085957
0.06739027 0.00864496 0.97817631 0.13672752 0.15562361 -0.10909452 0.85881502 0.45693856 0.09903152 0.84082834 0.08894814 -0.36684199 -0.73047081
Cr TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q14
1
2 0 3 6 4 3 3 1
8.51251479 0.01550141 -0.01045597 0.04276340 0.06510382 -0.13286058 0.00166522 0.05824482 0.14421456 -0.08258892 0.09109924 0.00256636
4.47361032 0.28674863 -0.13761598 0.41582921 0.54969055 0.15293525 -0.01936534 -0.05077907 0.29789558 -0.17254113 0.19141987 -0.01266893
1.93510080 -0.49224587 0.11001473 -0.37604895 -0.28005775 0.72311230 -0.10695752 0.25453370 0.54059229 -0.28126748 0.59104901 -0.08050059
0.78775566 -0.80935665 -0.13454554 0.23815191 0.46841009 0.63471074 -0.13023824 -0.15310335 0.49710008 -0.39249053 -0.37755687 -0.61311603
0.29376812 0.14062859 0.03012216 -0.77589399 0.60950902 0.14961957 0.50029143 -0.81676709 0.48761297 0.28573734 -0.61519667 -0.73022030
0.09628516 -0.01985825 0.97459706 0.15848260 0.15575685 0.10403719 0.84907525 0.48856166 0.33666818 0.80535867 0.29104004 -0.29020615
Cr TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q14
1
2 0 3 6 4 3 3 2
8.51251479 0.01662041 0.01952182 0.03347613 0.06751508 -0.12633884 -0.05943899 0.03631185 0.11966422 -0.10634803 0.09747119 0.00159966 0.01115048
4.47361032 0.30661322 0.16311004 0.32185653 0.58403097 0.15098281 0.04796424 -0.03516253 0.24701203 -0.22155143 0.23001760 -0.00987044 -0.02225782
1.93510080 -0.50682984 -0.15087553 -0.29968771 -0.33186297 0.71784086 0.03311044 0.27945911 0.42202596 -0.38596551 0.63907769 -0.09354006 0.17126800
0.78775566 -0.77315026 -0.09227509 0.23763964 0.53886154 0.64323576 0.12947052 -0.10173080 0.48367069 -0.42824195 -0.37342288 -0.61887993 0.55713543
0.29376812 0.08238963 0.06768057 -0.86525218 0.48566252 -0.02078527 0.79179695 -0.56401712 0.58310166 0.21696215 -0.51824078 -0.70110853 -0.12335120
0.09628516 -0.21044297 0.96806779 -0.01846783 -0.13407713 -0.17822154 0.59107115 0.76868926 0.41546929 0.74844635 0.34807015 -0.34144506 -0.80276530
Mn TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q15
1
2 0 3 6 4 3 3 1
8.54455330 0.06954904 -0.02009706 0.01006327 0.16040893 -0.12651574 -0.03352363 0.05691567 0.10355215 -0.12187871 0.14448459 0.00951332
4.84805481 0.47460828 -0.12896001 0.11082480 0.53476071 0.16893987 0.01100656 -0.04385774 0.20798278 -0.24693091 0.21486929 -0.02835167
2.16452653 -0.64155941 0.14019544 -0.12497354 -0.22702808 0.72467036 -0.01178373 0.05438810 0.32287306 -0.41486875 0.68091396 -0.04032253
0.88960058 -0.57921040 -0.19151399 0.45596746 0.61151477 0.65558798 -0.02149100 -0.01453338 0.47907718 -0.44851817 -0.30273262 -0.61863574
0.34242001 -0.11614613 0.37812984 -0.74703536 0.51169615 0.02258578 0.71637859 -0.69216717 0.65847594 0.16193903 -0.46335133 -0.66014667
0.10192423 0.09662723 0.88524058 0.45390535 0.03122411 0.00049955 0.69638784 0.71594163 0.42269089 0.72433544 0.40369552 -0.42305550
Mn TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q15
1
2 0 3 6 4 3 3 2
8.54455330 0.05554878 0.04479170 0.01561033 0.20697251 -0.12387672 -0.05048812 0.04410942 0.15276966 -0.08164544 0.12743541 0.01281050 0.00029485
4.84805481 0.41901300 0.07923218 0.17942977 0.60193957 0.16421387 0.05599980 -0.01660926 0.30203109 -0.16226057 0.17515936 -0.01825985 0.02978957
2.16452653 -0.60459358 0.01375012 -0.23701034 -0.23866769 0.64272049 0.30786680 0.14245477 0.50836534 -0.30417610 0.60735581 -0.00716463 0.05536796
0.88960058 -0.66545940 -0.12780422 0.32909808 0.60681599 0.60547694 0.23871786 0.08186082 0.58419100 -0.19949279 -0.31000153 -0.22682718 0.84918031
0.34242001 -0.05975892 0.49182191 -0.76130754 0.36858546 0.05897469 0.22880079 -0.96842361 0.51322821 0.41057682 -0.52419787 -0.60732696 0.25524326
0.10192423 -0.09696239 0.85633182 0.47275009 -0.18381507 -0.41775400 0.88893025 0.18149283 0.14940214 0.81615668 0.46185926 -0.76102203 -0.45802900
Fe TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q16
1
2 0 3 6 4 3 3 1
8.42436604 -0.12346091 -0.04339216 0.00171387 0.18038818 -0.11695999 0.00005311 0.03122085 0.17926425 -0.11902571 0.11510418 0.01888397
4.82521953 -0.23277588 -0.02013019 -0.17382307 0.45961172 0.22260591 -0.03491223 -0.02077857 0.31403398 -0.20539462 0.06139502 -0.04401274
2.19893926 0.58827203 0.00440145 0.28419646 -0.51238010 0.72296422 -0.20135886 0.11773090 0.50033874 -0.37147261 0.43152274 0.02227230
0.89166067 0.74723365 -0.21661631 -0.32356753 0.51687424 0.58763635 -0.16446342 -0.06762488 0.55995011 -0.25802854 -0.18765417 -0.34106271
0.31623054 0.07737204 0.16499335 0.85659493 0.47270304 0.21691877 0.70437742 -0.66767602 0.49866888 0.50101631 -0.60334473 -0.87882955
0.10347405 0.14200092 0.96101358 -0.22486474 0.05546774 0.14737528 0.65957560 0.73100517 0.23810367 0.69861145 0.63050048 -0.32946177
Fe TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q16
1
2 0 3 6 4 3 3 2
8.42436604 -0.16801727 -0.04475768 -0.02373497 0.06374591 -0.11175240 -0.01380747 0.03898046 0.21389965 -0.08560231 0.06836026 0.01502352 -0.01675865
4.82521953 -0.34192616 -0.02420887 -0.26311477 0.31793820 0.22276587 0.02982510 -0.02264826 0.36074680 -0.12915582 0.01499914 -0.03663394 0.04626062
2.19893926 0.67938449 0.02657534 0.41647385 -0.26423573 0.74187328 0.10962680 0.02242843 0.62066139 -0.29610536 0.29561961 0.01459179 -0.02822927
0.89166067 0.57427847 -0.17404125 -0.30457178 0.72586522 0.61318532 0.02762480 -0.00427064 0.57875745 -0.07385197 -0.25636209 -0.33880977 0.34237364
0.31623054 -0.22272918 0.21126384 0.77700943 0.54521202 -0.00291555 0.07086620 -0.99625639 0.28729107 0.68934104 -0.56143632 -0.78194070 0.41091691
0.10347405 0.11785315 0.96009461 -0.24545708 0.02991278 -0.10726634 0.99051332 0.07013922 0.14625930 0.63848841 0.72579521 -0.52153236 -0.84303606
Co TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q17
1
2 0 3 6 4 3 3 1
8.36526785 0.43998500 -0.18979877 0.21768217 0.42902944 0.06707176 -0.01301702 0.02965931 0.23620382 -0.09121535 0.14713208 0.00292173
4.37645750 -0.04086988 0.26672904 0.02737069 -0.52966181 -0.33380216 0.01409626 0.02264774 0.38548375 -0.16295074 0.30156580 -0.02625921
1.99999773 -0.81508599 -0.18216733 -0.24088290 0.09169429 -0.75458109 0.04926163 0.34809263 0.48734211 -0.22532589 0.55029627 -0.03281286
0.83429983 -0.21990548 -0.51274781 0.29221210 0.36460625 -0.53016697 -0.06389185 -0.18978647 0.59871481 -0.14728603 -0.41889612 -0.51147079
0.30748172 0.17499472 0.12585089 -0.83941037 0.38495219 -0.14206321 0.59160501 -0.75518596 0.44215536 0.52409151 -0.44740124 -0.71818059
0.09584018 -0.24778240 0.76216688 0.32224690 0.49584106 0.11587019 0.80195167 0.52068626 0.06439642 0.78612338 0.45710218 -0.46993565
Co TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q17
1
2 0 3 6 4 3 3 2
8.36526785 0.27835066 -0.09128529 0.30400918 0.54520447 0.06790445 -0.01198526 0.02512657 0.25266750 -0.13915145 0.05180989 -0.00280869 0.01338046
4.37645750 0.15942718 0.02053202 -0.05424455 -0.44753494 -0.33378458 -0.02692030 0.01488206 0.42465885 -0.25943027 0.13573159 -0.03241325 0.02093290
1.99999773 -0.84560696 0.04218388 -0.21244877 -0.07656323 -0.75777901 -0.11311112 0.30491477 0.57450524 -0.39816014 0.32881041 -0.08537722 0.17539398
0.83429983 -0.41083496 -0.27658225 0.40168780 0.44826019 -0.51439603 -0.06252651 -0.15106339 0.46645017 -0.02938182 -0.58799232 -0.62074211 0.54902082
0.30748172 0.08148606 0.23914771 -0.75574846 0.54025282 -0.20934097 0.72032433 -0.62648677 0.38155170 0.61310050 -0.37015121 -0.66292237 -0.03489292
0.09584018 -0.08140892 0.92508193 0.35636028 0.06158186 0.03634417 0.68085301 0.70061997 0.25022043 0.61485429 0.62292013 -0.40849161 -0.81607497
Ni TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q18
1
2 0 3 6 4 3 3 1
10.07742776 -0.10975784 -0.02401341 0.00087992 0.20817219 -0.18166336 -0.02915473 0.02349295 0.13008196 -0.10213250 0.03968621 -0.01749764
5.84773585 -0.12122046 -0.06763578 -0.01899402 0.56511630 0.33649877 0.04891481 -0.00188208 0.36507774 -0.28438158 0.04259381 0.05028771
2.49403283 0.59396845 -0.04570579 0.14915545 -0.56431229 0.63648981 0.25051949 0.33579923 0.54882934 -0.43618261 0.29707719 0.00576712
0.98835485 0.65888538 -0.51059953 -0.23759110 0.42733019 0.53964514 0.06048786 0.13886094 0.41501072 -0.30361999 -0.36424685 0.47092680
0.34497824 0.25255322 0.27249382 0.85750994 0.32069079 0.28889958 0.15585962 -0.92966826 0.37968323 0.41803635 -0.72339912 0.76836860
0.09946577 0.35006746 0.81104560 -0.43083440 0.18277272 -0.27197037 0.95186466 0.05583891 0.48186102 0.67193847 0.50236825 0.43008065
Ni TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q18
1
2 0 3 6 4 3 3 2
10.07742776 -0.21997475 -0.12954688 0.00722033 0.67841301 -0.15110851 0.03883825 0.09786654 0.14374061 -0.05737739 0.06817891 -0.01746677 0.01172035
5.84773585 -0.25765086 -0.22244233 -0.12584940 0.17733690 0.29632734 -0.07663613 -0.14438282 0.41568984 -0.16009522 0.12969898 0.04087844 0.01982363
2.49403283 0.63776358 0.43881092 0.22025432 -0.07109160 0.76234138 -0.01613237 0.00310833 0.58335113 -0.24148716 0.40234263 -0.02876096 0.23575031
0.98835485 0.60342174 -0.14547039 -0.25964138 0.59163728 0.52872244 -0.14096352 -0.11467274 0.54518835 -0.17979280 -0.21843662 0.26080810 0.77511545
0.34497824 -0.25979724 0.49572726 0.62910371 0.38332772 -0.11989578 0.01976420 -0.97789393 0.37178030 0.45694493 -0.71916903 0.69973214 0.23022827
0.09946577 -0.21650024 0.68867615 -0.68732285 0.07923753 0.11945514 0.98594975 -0.01181921 0.17547400 0.81953474 0.50172858 0.66298622 -0.53859301
Cu TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q11
1
2 0 3 6 3 3 3 1
5.80405115 0.01773461 -0.02530906 -0.00107226 0.00120906 0.00300759 0.04441662 0.41362551 -0.02065571 0.17357649 -0.00231584
2.94777759 -0.07880257 0.08072380 -0.19800449 -0.00971040 -0.00818388 -0.19159142 0.49838381 -0.01459161 0.32983878 0.00284917
1.27162121 0.23407342 -0.24425517 0.38241073 0.00061049 0.15494522 0.49902090 0.44620740 -0.11991079 0.46627512 -0.08751205
0.51717377 0.16768640 0.04842521 0.85959346 0.09975382 -0.28142852 0.82355766 0.50818136 0.14279304 -0.40126295 -0.61482304
0.19800662 -0.67590552 0.63832064 0.24586615 0.46885745 -0.82164113 -0.18451254 0.28779898 0.55451275 -0.49431980 -0.63890416
0.06168423 -0.67358613 -0.72345303 0.12330461 0.87756808 0.47076512 0.00243660 -0.20087289 0.81062173 0.48816091 -0.45400690
Cu TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q11
1
2 0 3 6 3 3 3 2
5.80405115 0.01968461 -0.02786331 0.00160004 0.00278394 0.02094846 0.03777994 0.43193514 -0.10104196 0.07407718 0.00050010 0.00546932
2.94777759 -0.03741104 0.03242938 -0.18844074 -0.01769223 -0.08574747 -0.16491900 0.55440088 -0.12753330 0.15869768 -0.00322347 -0.01261357
1.27162121 0.14531172 -0.13697708 0.42056964 -0.01264384 0.33120767 0.42071557 0.52653173 -0.16417157 0.34325686 -0.08283473 0.06512263
0.51717377 -0.06035608 0.31987468 0.85842274 0.22909765 0.10811117 0.82851698 0.38777638 -0.04036246 -0.46623337 -0.47713470 0.56232109
0.19800662 -0.68621330 0.64337120 -0.14982718 0.68932194 -0.67463808 0.05133929 0.23884777 0.35068536 -0.71583502 -0.60322028 0.33670467
0.06168423 -0.70891882 -0.68056075 0.16813960 0.68692715 0.64473673 -0.32449452 0.14634635 0.90662237 0.34886818 -0.63371566 -0.75232638
Cu SZV-MOLOPT-GTH SZV-MOLOPT-GTH-q11
1
2 0 2 9 1 1 1
15.94251414 -0.00002558 0.00133101 -0.00276470
7.16453832 -0.00184961 -0.01203683 0.14704283
4.68507490 0.02016890 0.02668282 0.51760079
2.39624042 -0.12710655 -0.04895960 0.51726395
1.15212934 0.40168951 0.22783304 0.47542410
0.53097816 0.11900217 -0.11087269 0.38459193
0.23351729 -0.45931408 -0.60640254 0.24357784
0.09636461 -0.74040338 -0.70041294 0.09797642
0.03711349 -0.22079663 -0.27247268 0.00544262
Cu DZVP-MOLOPT-GTH DZVP-MOLOPT-GTH-q11
1
2 0 3 9 2 2 2 1
15.94251414 0.00115234 -0.00078919 -0.00102282 0.00350997 0.00313050 -0.00053699 0.00009592
7.16453832 -0.01936316 0.01043954 0.00928683 -0.03272724 -0.13692806 -0.05501949 -0.00110479
4.68507490 0.06934749 -0.02072733 -0.02088495 0.07165144 -0.44290947 -0.30476249 0.00294231
2.39624042 -0.20668218 -0.01973418 0.03978892 -0.12733879 -0.44610793 -0.29657054 -0.01062806
1.15212934 0.53200124 0.14041999 -0.20865730 0.41440169 -0.36062906 -0.41203094 -0.08965203
0.53097816 -0.01380865 0.16682352 0.05283990 -0.10031576 -0.43685632 0.07949038 -0.53269372
0.23351729 -0.67608544 -0.14864462 0.67077008 -0.45733268 -0.41057966 0.45382004 -0.53504263
0.09636461 -0.07671734 -0.80968821 0.66934343 0.37457688 -0.28252146 0.54987110 -0.58669490
0.03711349 0.45376654 -0.52329080 0.23153902 0.66806773 -0.12949531 0.36295900 -0.27855978
Zn TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q12
1
2 0 3 6 3 3 3 1
6.40081272 0.02358385 -0.02976684 -0.00487417 0.00719972 -0.00715441 -0.01324106 0.47260291 -0.00069335 0.01943827 -0.00336408
3.16779333 -0.10358545 0.10507640 0.02742828 -0.02366409 0.02347609 0.04692485 0.59380955 0.01227905 0.07599763 0.01632603
1.34170354 0.28310991 -0.25718821 -0.25618095 0.22802902 -0.27890127 -0.30984085 0.56519209 -0.12207441 0.21062615 -0.01040896
0.54541842 0.25942028 0.05678241 0.94172450 -0.18865224 0.35286711 0.79986129 0.31138575 0.30048271 -0.30571263 0.45475857
0.22222179 -0.68512495 0.57851632 0.06205254 -0.78449565 0.39046432 -0.45130728 0.04905354 0.52084730 -0.69750034 0.69477460
0.07983005 -0.60980944 -0.76421315 0.20712241 -0.54439678 -0.80289115 0.24117429 -0.07229984 0.78954089 0.60787845 0.55686326
Zn TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q12
1
2 0 3 6 3 3 3 2
6.40081272 0.02970191 -0.02381480 -0.00474371 0.00308251 0.00462651 0.00859269 0.47013885 -0.01500447 0.04986504 -0.00367491 0.00127604
3.16779333 -0.12451103 0.07907819 0.02485190 -0.01518633 -0.00878397 -0.00763513 0.58775162 -0.01606584 0.11530133 0.01812129 -0.00430226
1.34170354 0.32551438 -0.19554289 -0.24659251 0.21873807 -0.19982355 -0.25295648 0.54811414 -0.17269928 0.23993621 -0.01711670 0.07083874
0.54541842 0.28081501 0.16721172 0.92563386 -0.30385009 0.22302965 0.85527485 0.33579675 0.34726571 -0.27447179 0.47167020 0.25373948
0.22222179 -0.79702286 0.40825060 0.08243697 -0.59988766 0.64395790 -0.44722063 0.10092058 0.62327560 -0.56809851 0.68358862 0.49886995
0.07983005 -0.40441648 -0.87195995 0.27378482 -0.70691120 -0.70395169 -0.06617802 -0.10071724 0.67869417 0.72703440 0.55641617 -0.82565536
Ga TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q13
1
2 0 3 6 3 3 3 1
7.06665397 -0.01461527 -0.01585752 0.07788898 0.00987775 -0.02670579 -0.04459725 -0.49232413 -0.03411313 0.05475613 0.00656986
3.42836918 0.01141702 0.02703978 -0.35847150 -0.02207662 0.06563850 0.12455371 -0.60653605 -0.09213115 0.01896928 -0.00935367
1.43006411 0.18369064 0.06495510 0.89918937 0.22820536 -0.35517526 -0.24227601 -0.55702298 -0.13416225 0.31829840 0.04344103
0.57161093 0.15593853 -0.02909213 -0.18943943 -0.28204868 0.58573408 0.57421044 -0.26570808 0.28260539 -0.88995687 0.60344539
0.23219697 -0.91332401 -0.32905530 0.14481191 -0.75398461 0.18063727 -0.62231946 -0.09276170 0.66502777 0.17746018 0.53090721
0.07656167 -0.32777465 0.94110280 -0.00567301 -0.54707688 -0.70222125 0.45475340 -0.01583849 0.67098502 0.26797894 0.59327348
Ga TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q13
1
2 0 3 6 3 3 3 2
7.06665397 0.00297051 -0.03478218 0.07698693 0.00633552 -0.02937291 -0.05228606 -0.48176806 -0.06647516 0.10345008 0.00410291 0.00636240
3.42836918 -0.06609271 0.11246707 -0.35270253 -0.01379878 0.07545092 0.14645451 -0.59615866 -0.12739845 0.05995146 -0.00240185 -0.02051392
1.43006411 0.36352061 -0.13808780 0.84051348 0.17571930 -0.36169497 -0.25033913 -0.51440211 -0.18025743 0.37640150 0.01087979 0.16994023
0.57161093 0.12558068 0.00941846 -0.11033581 -0.19795166 0.58104617 0.61844160 -0.36519837 0.29360360 -0.82029430 0.52020846 0.81672011
0.23219697 -0.84990718 -0.43411690 0.24532910 -0.73342440 0.31268294 -0.59218394 -0.11825458 0.66429449 0.09373930 0.57500000 -0.16495286
0.07656167 -0.35406634 0.88234173 0.30141445 -0.62593608 -0.65363282 0.42425904 -0.02304045 0.64758606 0.40293426 0.63136138 -0.52575453
Ge TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q4
1
2 0 2 4 3 3 1
3.75162635 -0.06483880 0.02872933 -0.14903724 -0.00636526 -0.08555241 0.23270756 -0.01979894
1.41917236 0.49307423 -0.19060524 0.83289183 -0.01825485 -0.25169478 0.93555745 0.09689176
0.32242832 -0.73034663 0.43324731 0.52775484 -0.91020147 0.40357635 0.09276309 0.83920494
0.11073993 -0.46826013 -0.88042094 0.07452467 -0.41371430 -0.87547510 -0.24894669 0.53474765
Ge TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q4
1
2 0 2 4 3 3 2
3.75162635 -0.07895785 0.03510157 -0.13492389 0.19278910 -0.03025275 0.18992766 0.01390439 -0.04721043
1.41917236 0.57554060 -0.20278921 0.77604413 0.70524593 -0.03933818 0.65370370 -0.04095751 0.19608027
0.32242832 -0.69679111 0.37442454 0.61161811 -0.57194035 0.50259061 0.64829083 0.24120222 0.95253917
0.11073993 -0.42071466 -0.90412979 0.07398873 -0.37194728 -0.86309904 0.34105418 0.96951052 -0.22801936
As TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q5
1
2 0 2 4 3 3 1
1.09862414 0.44345396 0.05194639 0.87752695 0.36224833 -0.48874860 -0.17015583 -0.23201507
0.88929330 -0.57814501 0.15989820 0.12517337 -0.44199022 0.57885142 0.26856031 0.40827907
0.23471097 -0.65895255 0.16987093 0.43977299 -0.21357987 0.23387522 -0.94770587 0.86676851
0.09798186 0.18675781 0.97101906 -0.14449150 -0.79234111 -0.60939168 0.02785569 0.16789749
As TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q5
1
2 0 2 4 3 3 2
1.09862414 0.26239263 -0.75248475 -0.05753590 0.59264579 -0.14999429 -0.16408973 -0.34706891 -0.03765871
0.88929330 -0.24282966 0.54442401 0.09931122 -0.70717054 0.19268350 0.25165332 0.54868769 -0.00359569
0.23471097 -0.85353040 -0.36847327 0.36444574 -0.36207211 -0.28204314 -0.88779225 0.58145557 -0.65526247
0.09798186 0.37903789 0.03995805 0.92412456 -0.13260687 -0.92780733 0.34866902 -0.49030032 -0.75445344
Se TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q6
1
2 0 2 4 3 3 1
1.46568927 0.35746341 -0.07509837 0.70630616 0.30323680 0.13592115 0.56497703 0.19401975
1.02975238 -0.11260430 0.15209634 -0.59649191 -0.37290958 -0.18161402 -0.63166046 -0.46580330
0.30357547 -0.77975852 -0.57237509 0.20198637 -0.83100444 -0.19074224 0.52205408 -0.80188089
0.10717315 -0.50151453 0.80225538 0.32331180 -0.28003129 0.95507025 -0.09625780 -0.31995415
Se TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q6
1
2 0 2 4 3 3 2
1.46568927 0.50910194 0.46381888 0.40374211 0.06018140 0.38581037 0.52905234 0.12461733 -0.21823624
1.02975238 -0.24276257 -0.37517894 -0.43166157 -0.06912093 -0.47680943 -0.57993709 -0.27789859 0.55270049
0.30357547 -0.72749256 0.01889416 0.66878102 -0.50318423 -0.65131119 0.56743920 -0.71686508 0.37178266
0.10717315 -0.39068674 0.80234395 -0.45099062 -0.85930561 0.44676264 -0.24857462 -0.62717410 -0.71321298
Br TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q7
1
2 0 2 4 3 3 1
1.73739274 0.32600552 -0.10935245 0.49973357 0.25093277 0.11792214 -0.33114240 0.12176399
0.99574304 -0.20929045 -0.05327594 0.86009869 -0.34540939 -0.02566445 0.84407399 -0.43124694
0.33758878 -0.91704052 -0.12827970 -0.02878712 -0.74137996 -0.53299926 -0.38488891 -0.87759298
0.11588704 -0.09462873 0.98424999 0.09832548 -0.51776526 0.83746492 -0.17246548 -0.17038239
Br TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q7
1
2 0 2 4 3 3 2
1.73739274 0.40277564 -0.10160753 0.04711109 0.20942229 0.05898233 -0.38911021 -0.00724956 -0.14889094
0.99574304 0.03861832 -0.60821019 0.78280042 -0.22435832 0.04303810 0.87371539 -0.01519181 0.49504720
0.33758878 -0.91372208 -0.10237173 0.02853934 -0.85284483 -0.44014359 -0.25513441 -0.40920420 0.77838280
0.11588704 -0.03731444 0.78056153 0.61983026 -0.42244685 0.89495387 -0.14184887 -0.91228755 -0.35620214
Br SZV-MOLOPT-GTH SZV-MOLOPT-GTH-q7
1
2 0 1 6 1 1
2.90898813 0.17489263 -0.03464775
2.04918126 -0.53983345 -0.13611902
0.80287938 0.07234182 0.27617408
0.39657172 0.71254586 0.67953035
0.17258633 0.40445115 0.63442186
0.06927289 0.03816719 0.19936506
Br DZVP-MOLOPT-GTH DZVP-MOLOPT-GTH-q7
1
2 0 2 6 2 2 1
2.90898813 0.16959197 -0.07993901 -0.03875171 0.00383767 0.02151149
2.04918126 -0.53006897 0.15730031 -0.13636869 0.14101273 -0.03515459
0.80287938 0.08595297 0.14234397 0.27414710 -0.20368785 0.34359935
0.39657172 0.67587300 -0.39806312 0.72268266 -0.44182122 0.88921489
0.17258633 0.46669113 0.63718738 0.59640356 0.46169556 0.28477525
0.06927289 0.09095394 0.61979235 0.16363930 0.72817798 0.09187405
Br TZVP-MOLOPT-GTH TZVP-MOLOPT-GTH-q7
1
2 0 2 6 3 3 1
2.90898813 0.13238608 -0.04523003 -0.31266477 -0.03832029 0.00172081 -0.01687205 0.02262236
2.04918126 -0.46183837 0.09698025 0.58262027 -0.14314904 0.13814063 0.06415242 -0.03765127
0.80287938 0.11414038 0.11515739 0.25835704 0.27835327 -0.20252068 0.04343249 0.35612298
0.39657172 0.69786033 -0.43647134 0.09480423 0.75366048 -0.41367437 -0.35563037 0.87829154
0.17258633 0.51841144 0.63662973 0.43521071 0.55014464 0.47325910 0.68052756 0.30419379
0.06927289 0.01979283 0.61602209 -0.54557291 0.17290495 0.73810495 -0.63570645 0.08554027
Br TZV2P-MOLOPT-GTH TZV2P-MOLOPT-GTH-q7
1
2 0 2 6 3 3 2
2.90898813 0.17474264 -0.08104947 -0.16027612 -0.03612698 0.02148939 -0.02191533 0.00335694 -0.04797273
2.04918126 -0.53917850 0.14041913 0.29627228 -0.12486606 0.11268594 0.08417581 -0.00021709 0.09218159
0.80287938 0.06976651 0.17019458 0.16081688 0.25311189 -0.16972410 -0.07182810 0.24387316 -0.35157495
0.39657172 0.71462335 -0.30583722 -0.02508077 0.67995731 -0.58776505 -0.24565757 0.87417806 -0.31459350
0.17258633 0.40300643 0.69361076 0.53511617 0.59854768 0.41716125 0.68192999 0.36493964 0.82951949
0.06927289 0.02799068 0.60837075 -0.75742582 0.31374576 0.66222545 -0.67963131 0.20771697 0.28022235
Br TZV2PX-MOLOPT-GTH TZV2PX-MOLOPT-GTH-q7
1
2 0 3 6 3 3 2 1
2.90898813 0.12134306 -0.06025887 -0.14824146 -0.03897602 0.01952093 -0.01410486 0.00598821 -0.04240901 0.04210749
2.04918126 -0.42363576 0.12044173 0.35781454 -0.14385631 0.07407306 0.08511677 -0.00504031 0.08023521 -0.07395310
0.80287938 0.16464418 0.15833325 0.17208229 0.26124480 -0.14136757 0.03382378 0.23253821 -0.34698666 0.15836644
0.39657172 0.55234022 -0.39726347 -0.43974142 0.78098450 -0.43656359 -0.30237921 0.84576064 -0.37581220 -0.52430383
0.17258633 0.65804846 0.58847810 0.36927035 0.47900591 0.36740860 0.78967620 0.38181836 0.78076230 0.34449957
0.06927289 -0.20147807 0.67280644 -0.70046256 0.26486590 0.80533873 -0.52572849 0.29115012 0.34718794 0.75769618
Rb TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q9
1
2 0 2 7 4 3 1
7.10723069 -0.06313197 0.03596190 0.00265537 -0.00520573 0.05623077 -0.00255936 -0.01274653 -0.00000781
2.41440626 0.48882424 -0.20121868 -0.02935057 0.00337765 -0.24764609 -0.00774987 -0.02185472 -0.01736006
1.13462843 -0.10031656 0.12939629 0.12194328 -0.03023994 0.29705830 0.09223837 0.31967523 0.14205246
0.48381614 -0.81929607 -0.16129710 0.03940933 -0.30296599 0.74995515 -0.25349190 0.13726635 0.50755502
0.19869037 -0.26176460 0.06247093 0.09510487 0.94319864 0.50383010 0.23371404 -0.09035530 0.67968161
0.07849663 -0.07171775 0.53483008 -0.82971777 0.00369665 0.16422632 -0.09571983 -0.93037049 0.46254180
0.02977323 0.04573427 0.79089304 0.53407090 -0.13274529 0.06338855 0.92918394 -0.06761849 0.21446591
Rb TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q9
1
2 0 2 7 4 3 2
7.10723069 -0.05465902 0.04692484 0.01026654 -0.00632389 0.04363238 0.00816991 -0.03645624 0.00217061 0.00341510
2.41440626 0.43778937 -0.29345141 -0.07507050 0.01398202 -0.22507846 -0.05571062 0.09005319 -0.02137836 -0.00054119
1.13462843 -0.07513771 0.12677524 0.09873209 -0.02980852 0.43656340 0.18509405 0.28317120 0.11197908 -0.08902658
0.48381614 -0.83058850 -0.01417525 0.08439499 -0.30370033 0.80004008 -0.01208838 -0.10761782 0.20395663 -0.56910825
0.19869037 -0.24632167 0.11188399 0.10140772 0.94323252 0.24524109 0.13959167 -0.63183264 0.53608162 -0.46642047
0.07849663 0.04461921 0.75019003 -0.62982829 -0.04275348 -0.20427729 -0.00154159 -0.70568555 0.41537613 -0.17962471
0.02977323 0.21717432 0.56578117 0.75526239 -0.12299038 -0.12211372 0.97104862 0.03986539 0.69676381 0.64681143
Sr TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q10
1
2 0 2 6 4 3 1
7.29011189 0.08355214 0.00775793 0.08144482 -0.10548169 0.04747380 0.00040832 -0.02261880 -0.00110176
2.53677677 -0.62079264 -0.01271551 -0.39929843 0.46765211 -0.26434852 -0.01346886 0.10424211 -0.02775638
1.28309955 0.24098717 -0.07670201 0.37612029 -0.20338876 0.35173499 0.02756689 -0.13550801 0.19129721
0.53244984 0.66710332 0.02742066 -0.71900369 0.11170357 0.86145056 0.09000998 0.33505082 0.46335768
0.21162806 0.30715081 -0.33561111 0.37788490 0.80086667 0.23423170 -0.02755972 -0.92489195 0.76954148
0.05084130 0.10095670 0.93835400 0.18082513 0.27375723 0.08477643 -0.99508651 0.05074824 0.39463822
Sr TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q10
1
2 0 2 6 4 3 2
7.29011189 0.02961844 -0.01710126 0.12989796 0.00488608 0.05130256 0.00283822 -0.01645082 0.00051076 -0.00201083
2.53677677 -0.28461487 0.05306694 -0.76669935 -0.13220309 -0.28099394 -0.01623745 0.05200403 -0.01413038 -0.02530696
1.28309955 0.04129213 -0.20035481 0.53718555 0.01963020 0.37402237 0.00977643 -0.04467881 0.07227292 0.20122341
0.53244984 0.82147473 0.50104894 -0.15935337 0.12166681 0.77151699 0.03589431 0.51361209 -0.04301093 0.75767293
0.21162806 -0.07697821 -0.16182072 -0.12964420 0.97478457 0.41927443 0.11875745 -0.85092400 0.54927861 0.52711749
0.05084130 -0.48545413 0.82432604 0.25402598 0.13078744 0.08653443 -0.99208920 -0.08461509 0.83127599 -0.32702222
Y TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q11
1
2 0 3 7 4 3 3 1
7.16982956 0.06600950 0.01651088 0.01864106 0.02852143 -0.04198022 -0.00121720 -0.00168087 -0.00121255 0.00289025 0.00554265 -0.00578123
2.70092247 -0.52795236 -0.07074963 -0.14115858 -0.12230278 0.24272382 0.03772973 -0.06017622 -0.03153277 -0.00854195 -0.05480664 0.04518215
1.37625111 0.06272432 0.01705506 0.28986193 0.10050849 -0.25877504 -0.15135973 0.35322910 0.27304612 -0.03003824 0.25425396 -0.20530261
0.65691698 0.77093523 -0.15987100 -0.07819186 -0.46090168 -0.76768538 -0.13055987 0.22084079 0.48570496 -0.40236515 0.15738590 -0.52308367
0.28195158 0.28491889 -0.03151515 0.39505039 0.74906450 -0.48302084 -0.07127627 -0.38857891 0.42489651 -0.55588704 -0.53829809 -0.80573129
0.11456735 0.19351897 0.48919086 -0.75068212 0.35406831 -0.21949036 0.71536431 -0.51384711 0.71264576 0.61025759 0.12671340 -0.17560763
0.04158710 -0.00228494 0.85356392 0.41231591 -0.27428863 -0.03914450 0.66467506 0.63859387 0.01181939 0.39458073 -0.77571193 -0.04602723
Y TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q11
1
2 0 3 7 4 3 3 2
7.16982956 0.05578059 0.01137663 -0.02203949 -0.06705311 -0.03982641 -0.00033367 -0.01450682 0.00329685 -0.01318051 -0.02607465 0.00065814 0.01275024
2.70092247 -0.47392789 -0.03386714 0.15167724 0.37632055 0.25214991 0.01317587 -0.00188913 -0.02604717 0.03522754 0.03752203 0.01943127 -0.06676194
1.37625111 0.15588141 -0.04119195 0.18252373 0.07569367 -0.35538900 -0.05888352 0.34660403 0.16325138 -0.00329697 0.25180181 -0.15097482 0.21725738
0.65691698 0.72164046 -0.07608272 -0.24172909 -0.22584485 -0.81128864 -0.01266590 0.05510148 0.43106136 -0.03053085 0.68644817 -0.58797025 0.20479989
0.28195158 0.39347717 -0.29375888 0.05168883 0.83494925 -0.37450285 -0.12973149 -0.54812160 0.82457484 -0.34756584 -0.39658114 -0.72905432 0.12786779
0.11456735 -0.12004590 0.39819890 -0.84863629 0.27473242 -0.01417547 0.65417802 -0.60169247 0.31083552 0.82378741 0.14554189 -0.31012905 -0.67442739
0.04158710 0.24079370 0.86393379 0.40237436 0.15663056 -0.09945023 0.74257623 0.46275732 0.10150556 0.44521296 -0.53370209 -0.05847520 -0.65957110
Zr TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q12
1
2 0 3 7 4 3 3 1
7.56838579 -0.07494678 0.02672045 -0.01890717 0.02680985 -0.02324857 0.00316137 -0.02456742 -0.00272245 -0.00723178 -0.01058568 -0.00010707
2.94087013 0.55734161 -0.14286530 0.06871242 -0.12306158 0.27630707 0.00426364 0.08649121 -0.02295125 0.02795592 0.01095762 0.01142015
1.47854973 -0.19482175 0.00491029 0.20116138 0.08134886 -0.46300606 -0.09482789 0.28868872 0.26710259 0.03477506 0.32208495 -0.17873490
0.69965275 -0.73542774 0.05400737 -0.14698801 -0.43732182 -0.74115171 -0.07869857 -0.18980644 0.60283028 -0.21883333 0.20269104 -0.58066030
0.31457540 -0.30336402 -0.14468354 0.11285771 0.85804085 -0.36622651 0.03980020 -0.24321917 0.67255500 -0.19072185 -0.51786668 -0.70115285
0.12986860 0.11106957 0.52801975 -0.78805464 0.22327186 0.02998281 0.69988356 -0.62314263 0.33379070 0.80208343 0.35704470 -0.37104303
0.04685057 0.02403448 0.82231164 0.54688460 0.01358851 -0.15624533 0.70239944 0.65198600 -0.03116459 0.51995787 -0.67770103 -0.03832446
Zr TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q12
1
2 0 3 7 4 3 3 2
7.56838579 -0.07918409 0.00183197 -0.01618756 0.02762458 -0.02914931 0.00750109 -0.02209310 -0.00223699 -0.00345219 -0.01593511 0.00207573 0.00488823
2.94087013 0.56430025 0.02705239 0.02437910 -0.16849717 0.28064746 -0.07607317 0.00946959 -0.01623996 0.02709014 0.00447517 -0.00068627 -0.03413512
1.47854973 -0.13078079 -0.04584452 0.17243050 0.16967608 -0.33684463 0.09550747 0.48688771 0.18683211 -0.10768181 0.60551360 -0.13001697 0.22812668
0.69965275 -0.78048073 -0.08201248 0.17100212 -0.31244102 -0.74156475 0.16117087 0.11394734 0.47230181 -0.34460310 0.47183677 -0.56597796 0.40997068
0.31457540 -0.11718019 -0.34678002 -0.10715830 0.85718574 -0.43443414 0.09734934 -0.32465059 0.69100220 -0.32463025 -0.59051574 -0.64354467 0.17915210
0.12986860 -0.17849397 0.43260515 -0.86154191 0.02551640 0.03689234 0.62997141 -0.63319415 0.49098396 0.64853087 0.19474230 -0.47968524 -0.61315270
0.04685057 -0.05873700 0.82645838 0.43177801 0.33017835 0.25867098 0.74345007 0.49299670 0.15233755 0.58560264 -0.15432426 -0.13605909 -0.60880330
Nb TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q13
1
2 0 3 7 4 3 3 1
3.44568833 0.65152503 0.03274545 0.17740792 -0.03971741 -0.59693251 -0.16931050 -0.13048668 0.47579788 0.02194201 0.06203351 -0.16885517
3.36175407 -0.71963720 0.00231407 -0.14122214 -0.04998528 0.69128966 0.14823534 0.05282140 -0.46974081 -0.03356984 -0.13156195 0.21588772
1.40276935 -0.01823940 -0.09251245 0.29771059 -0.06862805 -0.25254759 0.09266150 0.52362736 -0.35297668 -0.00426375 0.51841811 -0.21489662
0.63810753 0.12570454 -0.29599227 -0.23023699 -0.00438006 -0.27749807 0.21661087 -0.16357433 -0.52175812 -0.25426356 0.18258558 -0.67964740
0.29791645 0.01107664 -0.10454990 -0.07970808 0.98348642 -0.05780459 -0.17362750 -0.04045318 -0.32033589 0.06753858 -0.77448096 -0.56339484
0.13453118 0.16182913 0.63646823 -0.69847987 -0.01685928 0.12211561 -0.57255530 -0.61384166 -0.22924099 0.69582747 0.25063704 -0.31498790
0.05168792 -0.12325487 0.69766031 0.55920888 0.15383508 0.08216518 -0.73204353 0.54845503 0.03113459 0.66707282 -0.11878040 -0.01217189
Nb TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q13
1
2 0 3 7 4 3 3 2
3.44568833 0.65236776 0.11342887 0.13601039 -0.00952481 -0.63555807 -0.03550193 -0.04808300 0.47422424 0.06298342 -0.03584374 -0.16030502 0.36259456
3.36175407 -0.71624045 -0.10558834 -0.10416061 -0.07072607 0.70624079 -0.00188818 -0.06317235 -0.48312281 -0.04106310 -0.04277455 0.18972948 -0.41943809
1.40276935 0.01386039 -0.12578314 0.28428657 0.02550402 -0.12197628 0.13520382 0.64195491 -0.22298048 -0.30266346 0.60673141 -0.12196672 0.26030255
0.63810753 0.14349662 -0.30032729 -0.15000304 -0.03619614 -0.24629895 0.25329357 -0.07013855 -0.44316998 -0.39816055 0.13102600 -0.55086651 0.39738926
0.29791645 -0.02979760 0.13744675 -0.18037116 0.96902370 -0.10602667 -0.15171765 -0.09172904 -0.48028654 0.24386825 -0.62234673 -0.57044175 -0.10591695
0.13453118 0.03238169 0.67971629 -0.62642824 -0.23166910 -0.09871826 -0.62034274 -0.50581784 -0.25037237 0.59718209 0.38403737 -0.50390853 -0.44917849
0.05168792 -0.19671317 0.62374777 0.66512095 0.01640075 0.02759613 -0.71306029 0.55893278 -0.04714142 0.57281040 0.27711838 -0.20161259 -0.50392610
Mo TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q14
1
2 0 3 7 4 3 3 1
2.54027325 -0.65227950 0.10428684 0.09975416 0.07859342 0.53134951 0.04318302 0.08676828 -0.25566595 0.14906536 0.01368130 0.10155131
1.99999622 0.42176470 -0.27351727 -0.41870451 0.32739264 -0.69149528 0.04469464 0.01112396 0.49550220 -0.28650550 0.02537894 -0.15779649
0.89404038 0.57037551 0.31293142 0.55221418 -0.25078936 -0.42766148 -0.16814611 -0.00216873 0.36867389 -0.22622605 0.65952656 -0.42501398
0.43925661 0.25070898 0.07242327 -0.43545118 0.13520490 -0.13369209 -0.11448261 -0.65471603 0.51040400 -0.31475269 -0.33534947 -0.74317833
0.18949780 0.05897561 -0.60445662 0.21592943 -0.38961992 0.11299613 -0.85128438 -0.12840758 0.50659864 0.67910446 -0.06271397 -0.45228422
0.08380221 -0.07049200 -0.28378777 -0.34985826 -0.66818015 0.12470846 -0.21503142 -0.38324032 0.14308814 0.10382106 -0.60102388 -0.15857135
0.05294876 -0.00394134 -0.60434928 0.38878155 0.45518465 -0.10204768 -0.42875939 0.63271486 0.12475337 0.52295788 0.29423022 -0.04616054
Mo TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q14
1
2 0 3 7 4 3 3 2
2.54027325 -0.60367685 0.18419515 0.05359046 -0.04176472 0.53350784 -0.08169447 -0.04959995 -0.26124187 0.12171173 0.06897349 0.10751295 0.03916506
1.99999622 0.21104974 -0.07111059 -0.39660581 0.37346679 -0.64235584 0.25035392 0.17149171 0.51006916 -0.24555715 -0.07691197 -0.16500257 -0.06265111
0.89404038 0.63213782 -0.09522737 0.21530058 0.34695192 -0.43751260 -0.05062829 0.12757580 0.41639819 -0.31248174 0.52285715 -0.53832451 0.53492090
0.43925661 0.33554497 0.27658837 -0.02502313 -0.57577900 -0.32287278 -0.33113607 -0.65231424 0.50912595 -0.24394803 -0.35905781 -0.70735410 -0.18677323
0.18949780 0.05449189 -0.62564460 0.50684337 -0.40763172 -0.08233960 -0.84935120 0.14300786 0.46369958 0.72118411 0.05393022 -0.32639587 -0.52719796
0.08380221 -0.16353002 -0.69266690 -0.49320981 -0.00492212 -0.01314018 -0.20986918 -0.12453100 0.09835831 0.29740544 -0.60101372 -0.22424763 -0.18307220
0.05294876 -0.22165780 -0.06501884 0.54102244 0.49060506 -0.01147978 -0.23020008 0.70027263 0.11955669 0.39896859 0.47212196 0.11937652 -0.60171688
Tc TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q15
1
2 0 3 7 4 3 3 1
3.16422477 -0.60139546 -0.11286182 -0.19402010 0.53721613 -0.06961514 -0.38961019 0.34001110 -0.65516913 0.03192786 -0.20063263 0.42501985
3.11153346 0.77292148 0.12937748 -0.06778261 0.37631999 0.33785971 0.29554454 -0.47562273 0.65772600 -0.10817186 0.15933484 -0.40835230
1.92360122 -0.07195111 0.03617104 0.19423029 0.00507240 -0.37060005 0.27415517 0.35293404 0.07934339 0.21238589 0.10198669 -0.06213965
0.88742826 -0.07167792 0.17317876 0.22599202 0.08950475 -0.68737981 0.18226404 0.01713624 0.10708293 0.26173039 0.45715480 -0.44863284
0.38759257 0.02421213 0.27736610 -0.34470101 0.61783052 -0.39345787 -0.28179936 -0.25441299 0.33789692 0.02792369 -0.82695297 -0.60861264
0.15137564 0.12782683 -0.59992174 -0.68568868 -0.16829838 -0.02415426 -0.75215330 -0.20909626 0.06888599 0.80848435 -0.15999826 -0.27738515
0.05289794 0.11694134 -0.70879221 0.52912774 0.38949502 0.34025965 -0.08561902 0.65182219 -0.03831693 0.46823309 0.07427313 0.01104083
Tc TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q15
1
2 0 3 7 4 3 3 2
3.16422477 -0.68670057 -0.22304832 -0.21433411 0.41179059 -0.08365785 -0.46750823 0.05341600 -0.66578477 0.16044093 0.02826545 0.44591228 -0.08578242
3.11153346 0.66981855 0.10922171 -0.40601065 0.44853974 0.35097497 0.45472188 -0.23161779 0.65096758 -0.20720824 0.00574321 -0.43866865 0.05884100
1.92360122 -0.07002218 0.05214678 0.00173142 0.30237874 -0.38336540 0.09774910 0.46681684 0.11752660 0.11377233 0.01920958 -0.03967506 0.07135369
0.88742826 -0.08355684 0.17945084 0.01921205 0.58819596 -0.65472253 0.09970197 0.17989840 0.17034386 -0.09467945 0.34372183 -0.36562838 0.61803259
0.38759257 -0.12289849 0.16726296 -0.42832209 0.11837486 -0.38591740 -0.25739070 -0.47798638 0.23704099 0.38220122 -0.00200974 -0.58903491 -0.12298326
0.15137564 0.07886840 -0.71220266 -0.55519137 -0.18491743 0.13593599 -0.62724504 -0.22692685 0.18182302 0.86566513 -0.09533462 -0.34949514 -0.52525071
0.05289794 0.21581549 -0.60678551 0.54511180 0.37898041 0.35605684 -0.30900223 0.64284661 -0.02990447 0.11815762 0.93357466 -0.06606698 -0.55777261
Ru TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q16
1
2 0 3 7 4 3 3 1
2.78748585 -0.01732676 0.29916691 0.59654070 0.52953751 -0.68193324 0.11264438 -0.11193022 0.65952339 0.01649806 -0.03479680 0.39809630
2.67151381 0.58308369 -0.41535304 -0.30191317 0.62376185 0.70807068 0.03834803 -0.06047063 -0.71819888 0.02186076 -0.09782306 -0.42185552
1.59575129 -0.36318658 0.43246445 -0.21323664 0.50093602 0.01355893 -0.33465892 0.58039497 -0.06228405 -0.27243032 0.66621277 -0.06543178
0.82152706 -0.36161462 0.06137914 -0.42143726 0.10587718 0.15803601 -0.02562213 -0.11836355 -0.16935644 -0.15200260 -0.04681057 -0.47982991
0.37634636 0.07372143 0.26471271 -0.04530746 0.12322664 0.00856587 -0.39760967 0.02682676 -0.10925920 -0.22147364 0.08591578 -0.51731316
0.19269694 -0.61793731 -0.67905439 0.15315179 0.23036477 0.01371850 -0.40400170 -0.78369197 -0.05858539 0.67104357 -0.32696613 -0.35358468
0.06809756 0.09880388 -0.12649280 0.55172472 -0.01056313 -0.09045535 -0.74288409 0.13436476 -0.03589634 0.63448940 0.65490517 -0.19079872
Ru TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q16
1
2 0 3 7 4 3 3 2
2.78748585 -0.05493897 0.24882782 0.63713398 0.38560456 -0.69691574 0.03157535 -0.05939925 0.65424692 0.07865925 0.01079476 0.37820267 0.11427628
2.67151381 0.35328015 -0.59324564 -0.22220841 0.68235630 0.69278889 0.08978748 -0.12683959 -0.71396448 -0.03739808 -0.12401207 -0.39274437 -0.16578052
1.59575129 -0.36572208 0.45515957 -0.15385071 0.58788638 0.09677971 -0.23254246 0.61145770 -0.04946345 -0.32515183 0.58153790 -0.09182191 0.20919246
0.82152706 -0.30840230 0.15210894 -0.41743980 0.06684370 0.14923948 -0.03208690 -0.13272142 -0.15283748 -0.15795623 -0.06396930 -0.50270503 0.45213639
0.37634636 0.06509528 0.20774176 -0.02749849 0.18162381 0.05103781 -0.37321631 0.00177991 -0.10122293 -0.25181809 0.23418727 -0.54542957 0.15686239
0.19269694 -0.79377036 -0.54693662 0.15562425 0.00119760 -0.01035017 -0.51382677 -0.70979423 -0.11527821 0.69312807 -0.25307589 -0.32022199 -0.18451893
0.06809756 0.09487600 -0.11636432 0.56725885 0.05130198 -0.00113130 -0.72974467 0.29167951 -0.11346634 0.56382741 0.72341896 -0.20380246 -0.80784646
Rh TZVP-MOLOPT-SR-GTH-q9
1
2 0 3 6 3 3 3 1
3.90272145 0.00940490 0.02679474 0.06993907 -0.01005869 0.03213549 0.06068864 -0.15332950 -0.10058083 -0.06077101 0.01306282
1.99983027 -0.08796714 -0.16272951 -0.36622988 0.04947125 -0.13208142 -0.29854059 0.47640846 0.30895791 0.22131644 -0.05251921
0.87988763 0.22547585 0.60277133 0.41784005 -0.20987164 0.44086142 0.59664010 0.50474338 0.46482702 0.06925104 0.18092308
0.36379444 0.34128812 -0.56339811 0.69990157 0.19463512 -0.57671712 0.72145545 0.53201574 -0.04473975 -0.27626458 0.78663436
0.14009673 -0.77004880 -0.32451663 0.24362633 0.87325913 -0.05845251 -0.07146022 0.43882645 -0.73397633 -0.28556355 0.54344664
0.04256204 -0.48154048 0.43213353 0.37037535 0.39107668 0.67167230 0.16002022 0.13838267 -0.37100061 0.88581124 0.22407603
Rh TZV2P-MOLOPT-SR-GTH-q9
1
2 0 3 6 3 3 3 2
3.90272145 0.02725493 0.03615653 0.07171222 -0.03347658 0.01405971 0.06716959 -0.16194648 -0.08683855 -0.03588649 0.00764316 0.02802474
1.99983027 -0.17366423 -0.20343198 -0.30621127 0.15613950 -0.05094749 -0.30332489 0.50290503 0.26799539 0.15438327 -0.03156851 -0.10620524
0.87988763 0.38029183 0.57663260 0.12408850 -0.44525697 0.22894010 0.51749886 0.55472878 0.38968565 0.24715758 0.10570070 0.34968294
0.36379444 0.33419955 -0.42049492 0.80371327 0.10627762 -0.52074489 0.72169145 0.51721134 -0.07140967 -0.46336105 0.72664432 0.44826700
0.14009673 -0.78937100 -0.10499863 0.33410996 0.87251318 0.13367946 0.21483846 0.36724663 -0.78472550 -0.17868460 0.49577017 0.02166691
0.04256204 -0.29946638 0.66103123 0.35792398 0.06059552 0.80978248 0.26207456 0.10372166 -0.38456363 0.81679829 0.46257144 -0.81501174
Rh TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q17
1
2 0 3 6 4 3 3 1
3.15781744 0.53046274 -0.15709055 -0.20960124 0.28425877 -0.53419647 0.03382144 -0.15517762 -0.38601497 0.11240851 -0.16297382 0.13769323
2.68329108 -0.11164199 0.01551602 0.27164203 0.12008903 0.57557561 -0.07387257 0.23290139 0.57992601 -0.16976438 0.19413634 -0.18685711
1.14078610 -0.74588691 -0.00161127 0.22379863 -0.00061520 0.45671359 -0.17127396 0.20233626 0.28178918 -0.40235767 0.55320592 -0.24320958
0.49208101 -0.21280294 -0.25372005 -0.08903200 0.89749318 0.35987422 0.23374970 -0.41526195 0.55856191 -0.00864911 -0.60370435 -0.77447639
0.19254390 -0.27618244 0.41476896 -0.84277289 -0.00073252 0.17413431 0.73790648 -0.39808918 0.34886756 0.67965228 -0.04166865 -0.48900253
0.06648662 0.16803641 0.85946033 0.33763775 0.31508832 -0.12217747 0.60408549 0.74149808 0.03966294 0.57848998 0.51334064 -0.21917331
Rh TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q17
1
2 0 3 6 4 3 3 2
3.15781744 0.58143906 -0.21084016 0.15564204 0.29908585 -0.54693433 -0.05022802 -0.09797883 -0.40852302 0.10063298 -0.07643388 0.13844075 -0.02119070
2.68329108 -0.20874303 0.09585304 0.16063665 -0.02477384 0.60066434 0.02560162 0.18754316 0.60494598 -0.15811448 0.08238465 -0.18759270 0.03218360
1.14078610 -0.73750805 0.10750982 -0.10619367 0.24040993 0.49476316 -0.06232691 0.15414581 0.37165671 -0.30069955 0.61450604 -0.15728899 0.54505763
0.49208101 -0.05074279 -0.13676624 0.01772141 0.90628199 0.28482498 0.19521566 -0.55995001 0.44745826 -0.12374726 -0.66082829 -0.71019350 0.42753225
0.19254390 0.19885029 0.24428251 -0.92775100 0.08223877 0.02314220 0.66903348 -0.49060208 0.33626002 0.66159827 -0.18067561 -0.52604675 -0.28807645
0.06648662 0.17977924 0.92543034 0.27867249 0.15500552 -0.11667806 0.71219528 0.61419245 0.12542292 0.64917404 0.37472023 -0.37390281 -0.66004203
Pd TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q18
1
2 0 3 6 3 3 3 1
3.40867557 0.09023489 -0.21529956 -0.33832001 -0.62569631 -0.03891009 -0.00543129 -0.53076673 0.16670938 -0.00762634 0.05025579
3.10253172 -0.64829821 0.04909165 0.26933174 0.62344894 -0.00493350 0.13129856 0.62418495 -0.18171059 -0.04906807 -0.05457506
1.64449299 0.70540259 0.08937072 0.14367965 0.30792913 0.11379447 -0.34957723 0.26280262 -0.08196011 0.15661766 -0.06716760
0.79183904 0.23790446 0.32211894 0.55158928 0.34742787 0.01960882 0.03007174 0.38698217 -0.19228104 0.18672810 -0.21800356
0.31623552 0.11951315 -0.34489044 -0.47009480 -0.03631337 0.33727521 -0.85761077 0.19423561 0.28630796 -0.90911309 -0.71420045
0.10924374 -0.05560890 0.84884566 -0.51683294 -0.05450158 0.93347384 0.35231578 0.26857390 0.90195762 0.33414229 -0.65755349
Pd TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q18
1
2 0 3 6 3 3 3 2
3.40867557 -0.19275660 -0.02000872 -0.35922014 -0.60515726 0.02194968 -0.16314932 -0.52518795 0.06756957 -0.16306925 0.04375862 -0.28887369
3.10253172 -0.33001585 0.02271043 0.62070075 0.56592848 -0.03360075 0.29632230 0.63442165 -0.05099184 0.12493343 -0.04780759 0.35378832
1.64449299 0.63363601 -0.12851576 -0.32735451 0.39932234 -0.00675126 -0.30103867 0.20365657 -0.09880090 0.29587811 -0.06018394 0.00085905
0.79183904 0.59456331 -0.04539519 0.33152982 0.32847943 -0.00627194 0.12235982 0.34042518 -0.14098743 0.28966165 -0.19752226 0.45187307
0.31623552 -0.30249485 -0.08942088 -0.50946979 0.21458897 0.12553588 -0.87453771 0.40439063 0.39852002 -0.77007687 -0.64526396 0.48728982
0.10924374 0.08620426 0.98615961 -0.09517882 0.01020560 0.99123409 0.12313805 -0.02810170 0.89687062 0.43969757 -0.73266424 -0.59139195
Ag TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q11
1
2 0 3 5 3 3 3 1
2.58670918 -0.04290653 0.06753675 -0.39350043 0.02048141 -0.05787792 -0.04174993 -0.34864714 -0.04269261 0.01241808 -0.00498808
1.29515989 0.06109000 -0.10335506 0.58107975 -0.03265498 0.08216321 -0.09143226 -0.58055421 0.17613133 0.68283903 -0.03451000
0.55303983 -0.26598314 0.20923018 0.69535233 -0.22075865 0.51437806 0.82537679 -0.61792968 -0.28218320 -0.19344122 -0.56008491
0.21118306 0.55482079 -0.75119779 0.13714781 0.59119529 -0.59715594 0.52861288 -0.39545741 0.08625874 -0.69373238 -0.67429336
0.06284717 0.78476360 0.61374353 0.07196771 0.77476959 0.60722265 -0.17093469 -0.05637663 0.93812961 -0.12203492 -0.48001826
Ag TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q11
1
2 0 3 5 3 3 3 2
2.58670918 0.00302558 -0.03285789 -0.39880002 0.03265540 -0.05126252 -0.03867370 -0.33268037 -0.12298777 -0.00712317 0.01708229 -0.06285266
1.29515989 -0.00763918 0.03776073 0.58254313 -0.00514318 0.09240768 -0.09014069 -0.59312660 0.00948169 0.71604791 -0.10332391 0.16992708
0.55303983 -0.36871065 0.34777776 0.59525526 -0.47792684 0.38311706 0.78699684 -0.55834034 -0.38402941 -0.25446197 -0.67458831 0.11711163
0.21118306 0.59329642 -0.62447704 0.38374550 0.45037411 -0.65824272 0.59112381 -0.41545960 0.09596620 -0.64824574 -0.72896435 -0.06613150
0.06284717 0.71553078 0.69754824 -0.00355139 0.75342967 0.63935187 0.14692725 -0.23059485 0.90999780 -0.04744693 -0.05073425 -0.97421036
Cd TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q12
1
2 0 3 5 3 3 3 1
2.61730129 0.06394350 -0.06173814 0.07806261 -0.05143906 -0.07602275 0.13050624 -0.40233394 0.08171630 -0.12398881 -0.01667905
1.31561768 -0.14332428 0.13727910 -0.31335797 0.16146150 0.21553945 -0.39329553 -0.69806411 -0.02558269 -0.01757641 0.02640233
0.57337590 -0.32372740 0.12657971 0.90564967 -0.55015953 0.18369647 0.70988590 -0.55528924 0.30945225 0.00803352 -0.38185961
0.22222221 0.57674938 -0.72599582 0.22937111 0.37515472 -0.81179086 0.33189248 0.05688646 -0.01331371 -0.99207510 -0.71625183
0.07630714 0.73343719 0.65897686 0.15132935 0.72654500 0.50498961 0.46281328 0.19812040 0.94695830 -0.00634868 -0.58325919
Cd TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q12
1
2 0 3 5 3 3 3 2
2.61730129 0.06765552 -0.07845771 0.05439267 0.03496391 -0.07734808 0.13619171 -0.42795557 0.02713105 -0.00556015 0.03214991 -0.02168772
1.31561768 -0.17612693 0.19559754 -0.25744789 -0.10047586 0.22763902 -0.42711782 -0.66498382 -0.09745127 0.19117662 -0.08675631 0.10828790
0.57337590 -0.14114519 0.02376289 0.96022101 -0.05442575 0.06213567 0.89224666 -0.56413973 0.25364022 0.15078124 0.14084641 0.67060345
0.22222221 0.50957694 -0.80802038 0.02237536 0.48868749 -0.82846991 -0.04657761 -0.22783888 -0.11373418 -0.96048568 0.54398484 0.56031551
0.07630714 0.82753333 0.54965842 0.09075784 0.86423637 0.50197063 0.02736088 0.06698034 0.95524779 -0.13473256 0.82199909 -0.47343522
In TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q13
1
2 0 3 6 3 3 3 1
3.10167546 -0.01356682 0.02103029 0.07597158 -0.01133860 0.00130370 0.04846280 0.32565747 0.00039790 -0.00194362 -0.00296682
1.82986625 -0.09410737 -0.13584796 -0.37741163 0.08615510 0.03394835 -0.28096738 0.56996236 -0.06679144 0.09848558 0.02661971
0.89832420 0.52507855 0.36156067 0.61206285 -0.36240050 -0.24094667 0.76559967 0.64927350 -0.21151462 0.16267586 0.05672785
0.38945400 -0.10207635 -0.21473317 -0.16868982 0.23913908 0.26476815 -0.22657457 0.37705298 0.37968097 -0.28644443 0.71651621
0.16270104 -0.75157647 -0.14235919 0.62118700 0.69174834 0.45145861 0.53000721 0.05793437 0.82637889 -0.20853488 0.59856354
0.05941287 -0.37411961 0.88543801 -0.25067569 0.57044838 -0.81662321 -0.01794867 -0.04481853 0.35176783 0.91558515 0.35269073
In TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q13
1
2 0 3 6 3 3 3 2
3.10167546 -0.00347555 0.01244916 0.10399055 0.00389173 0.00299960 0.04769343 0.31913486 -0.06275267 -0.01044687 -0.01074450 0.03732412
1.82986625 -0.11374540 -0.12531545 -0.38833396 0.00199304 -0.00734570 -0.28885205 0.56355519 -0.11351228 0.10448343 0.03946954 -0.06407088
0.89832420 0.51658217 0.40173735 0.53956743 -0.14353228 -0.07245484 0.85588161 0.63549950 -0.18716066 0.28802252 -0.00425858 0.29308018
0.38945400 -0.10917884 -0.20338428 -0.28859100 0.18949997 0.21247858 -0.34902665 0.36685054 0.01849301 -0.61682531 0.53704993 0.76437376
0.16270104 -0.64463514 -0.31482293 0.66663037 0.86749642 0.39113627 0.24073523 0.15263830 0.58702952 -0.52752968 0.66582563 -0.19548484
0.05941287 -0.54103445 0.82599607 -0.13988877 0.43694290 -0.89249796 -0.04453600 0.13719003 0.77666100 0.49724851 0.51629660 -0.53490586
Sn TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q4
1
2 0 2 5 3 3 1
0.66666958 0.39814115 0.47057196 0.32740866 0.57514396 -0.17773473 0.15637629 0.06481705
0.48683139 -0.15582065 -0.59796342 -0.26250902 -0.67502051 0.22229095 -0.29078910 -0.08846399
0.17277568 -0.67469128 0.19265983 -0.21518862 -0.38749406 -0.03992443 0.75164566 -0.15316873
0.06553615 -0.59728420 0.18015344 0.60733883 -0.22006836 -0.73362725 0.25985549 0.64312500
0.06364396 -0.07243484 0.59281423 -0.63931681 0.12237240 0.61578746 0.50842116 -0.74222803
Sn TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q4
1
2 0 2 5 3 3 2
0.66666958 0.27542836 0.19910146 0.60896127 0.45028748 -0.41647055 -0.11013294 -0.05926077 -0.35458143
0.48683139 -0.00479304 -0.23968176 -0.62045487 -0.57230253 0.50529277 0.04115038 0.11256191 0.57524990
0.17277568 -0.71388266 0.03848010 -0.10373274 0.05323865 0.07387018 0.83644598 0.08204824 0.68519315
0.06553615 -0.52971536 -0.50258235 0.48226979 -0.32748708 -0.59052740 0.44829429 0.59132348 -0.27082149
0.06364396 -0.36590906 0.80550700 -0.02927951 0.59969064 0.46588849 0.29251963 -0.79210012 -0.02292668
Sb TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q5
1
2 0 2 5 3 3 1
0.75721437 0.44465117 0.27139187 0.49854336 0.61399604 -0.01315823 -0.13957293 0.34728380
0.57611622 -0.33268323 -0.48174035 -0.14112471 -0.69337904 -0.09464736 0.16734273 -0.37204847
0.24434927 0.01331106 0.23769833 -0.77802951 -0.21938640 0.23617821 0.35140867 -0.64371562
0.16032945 -0.71657270 -0.07175834 0.35514497 -0.28236129 0.39508891 -0.85764117 -0.23729803
0.07346598 -0.42184546 0.79537597 0.00897040 0.11990028 0.88260600 0.30574396 -0.51989783
Sb TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q5
1
2 0 2 5 3 3 2
0.75721437 0.50994558 0.50394590 -0.05361877 0.61620316 0.10001845 -0.04962480 0.30325176 -0.38071264
0.57611622 -0.28683565 -0.34652628 0.36421903 -0.66641265 -0.20257479 0.05770745 -0.30527748 0.53982575
0.24434927 -0.20961314 -0.49178971 -0.60605632 -0.34332463 0.17390423 0.34732642 -0.71279225 0.17422722
0.16032945 -0.57271090 0.29205996 0.47663758 -0.22169147 0.21409399 -0.92014456 -0.08148020 -0.09769679
0.07346598 -0.53455157 0.54662777 -0.51959781 -0.09575458 0.93428092 0.16402920 -0.54784324 -0.72370315
Te TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q6
1
2 0 2 5 3 3 1
0.87117055 -0.45881334 0.40155984 0.33605215 -0.58364056 0.03233005 -0.24498667 0.22494930
0.66655275 0.17363044 -0.46328159 -0.14737250 0.63941569 -0.14815664 0.28990498 -0.22793660
0.26056538 0.43707968 0.21319351 -0.64213637 0.23840155 0.41278939 0.26053915 -0.71738888
0.17187699 0.40396817 -0.49096384 0.56604704 0.42770115 0.24496398 -0.86911770 0.18003405
0.08223355 0.63648555 0.58105327 0.36414547 -0.10367111 0.86406131 0.18080489 -0.59193213
Te TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q6
1
2 0 2 5 3 3 2
0.87117055 -0.66519122 -0.17534601 -0.07944524 -0.47385809 0.35058078 0.23514471 0.42648571 -0.28350589
0.66655275 0.46102671 -0.09387135 0.15687323 0.46422743 -0.46955138 -0.24268079 -0.51159265 0.41372581
0.26056538 0.40438449 0.57018039 -0.41933134 0.43708446 0.18633727 -0.27469443 -0.67072646 -0.25699668
0.17187699 0.25547662 -0.14363341 0.77029478 0.45449869 -0.03258151 0.88802083 -0.08921484 0.50493510
0.08223355 -0.34085172 0.78403170 0.44708660 0.40291378 0.78792861 -0.14756343 -0.31392615 -0.65379555
I TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q7
1
2 0 2 5 3 3 1
0.96617269 -0.64560007 -0.04340942 0.40952071 -0.46343714 0.12624107 0.47107855 0.50694938
0.82888557 0.54546085 0.32669300 0.16030806 0.71763793 0.28524119 -0.20230837 -0.49907821
0.36715931 -0.03471147 -0.73502973 -0.50310609 0.08756256 0.26190775 -0.22478806 -0.54802265
0.20136911 0.48012733 -0.21567049 -0.02748245 -0.29180923 -0.51200718 -0.71926821 -0.33749245
0.08301507 0.23226249 -0.55191018 0.74345349 -0.42119116 0.75627616 -0.41143638 -0.28230001
I TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q7
1
2 0 2 5 3 3 2
0.96617269 -0.73642372 0.06191395 0.05522013 -0.42932038 0.50996759 -0.17249214 0.08863359 -0.52531515
0.82888557 0.44820778 0.46521719 0.11488247 0.37630129 -0.53354133 0.12538242 -0.03261874 0.53121185
0.36715931 0.12864620 -0.87686840 0.09241101 0.20182275 -0.19219364 0.11144359 -0.22253096 0.62154398
0.20136911 0.48244508 -0.09715925 0.12852503 0.79435190 0.55713534 -0.23840516 -0.74554065 -0.23056459
0.08301507 -0.08652626 0.03743682 0.97912935 0.04851780 0.32852476 0.94088735 -0.62107102 -0.04879560
Cs TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q9
1
2 0 2 6 4 3 1
1.00086571 0.03147233 0.43369029 -0.57117933 -0.29081796 -0.62741272 0.16610792 0.25982682 0.22657005
0.91348212 0.64306730 -0.28636472 0.21941937 0.35263532 0.41096335 -0.64517900 -0.16103688 0.10075566
0.66665373 -0.64375851 -0.00180849 0.28981673 0.07957655 0.35741618 0.58248355 -0.00373954 -0.50352482
0.33248586 -0.23320288 -0.57252440 0.20286899 -0.41861914 0.16589636 0.24745040 -0.58282082 -0.21041494
0.14983671 -0.30294778 0.19582944 0.00279422 0.73626327 0.45583446 0.36003328 0.30626288 -0.78696578
0.02669128 0.15775926 0.60313461 0.70742628 -0.25964442 0.27278089 -0.16127448 0.68779801 -0.14624459
Cs TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q9
1
2 0 2 6 4 3 2
1.00086571 0.15653414 0.55999045 -0.50103081 -0.09752267 -0.47433278 -0.20905897 -0.47229035 0.19278346 -0.58108739
0.91348212 0.57748933 -0.33707887 0.42036105 0.20011636 0.04614781 0.14444825 0.75882654 0.14249534 0.68951009
0.66665373 -0.68578390 -0.11803588 0.04461280 0.03749367 0.52764193 0.25244444 -0.35744016 -0.51177124 -0.12870396
0.33248586 -0.23744845 -0.41351022 0.08871396 -0.59563586 0.49388776 -0.33971892 0.07696783 -0.20148611 0.30853328
0.14983671 -0.29121049 -0.11902037 -0.06147828 0.76949552 0.44558846 0.26413063 -0.25809256 -0.78298245 0.04388842
0.02669128 -0.17469479 0.61130967 0.74741198 -0.04616893 -0.22803202 0.82856920 -0.02871980 -0.16420002 -0.27060967
Ba TZVP-MOLOPT-SR-GTH TZVP-MOLOPT-SR-GTH-q10
1
2 0 2 6 4 3 1
1.09910739 0.36141293 0.21338420 0.26118066 0.15050285 0.01058582 0.27542187 0.09990136 0.62337273
1.04241561 -0.71265090 -0.06927150 -0.37999393 -0.09159300 0.63148369 -0.29106817 -0.20725454 -0.70616897
0.92381558 0.20647530 -0.09269803 0.32849789 -0.07042890 -0.65920630 0.06257060 -0.08808983 0.07269756
0.40951519 0.45440268 -0.43296011 -0.66942349 0.37020143 -0.27717530 -0.25752031 0.50534872 -0.14999062
0.16600052 -0.26665597 0.28865460 0.13034024 0.89259013 -0.18718630 0.24630724 -0.77668089 -0.27355044
0.03886814 0.20319974 0.81871838 -0.46299247 -0.17387680 0.23387707 0.84173812 0.28406852 -0.10059752
Ba TZV2P-MOLOPT-SR-GTH TZV2P-MOLOPT-SR-GTH-q10
1
2 0 2 6 4 3 2
1.09910739 0.24266701 0.24378127 0.38685891 -0.27153006 0.01899241 0.72694316 -0.00604294 0.61884769 0.04033731
1.04241561 -0.70760056 -0.18199750 -0.36706259 0.02169027 0.65113533 -0.46861343 -0.04994070 -0.73161626 -0.08530204
0.92381558 0.36979691 -0.10073572 0.10177732 0.06357368 -0.66933272 -0.22234838 -0.17384783 0.12138034 -0.01683382
0.40951519 0.46152917 -0.21706044 -0.46989940 0.60669924 -0.31633550 -0.39780235 0.55824264 -0.22373999 0.39286185
0.16600052 -0.29414640 -0.02971258 0.64822160 0.70134796 -0.16606483 -0.09674776 -0.54778305 -0.10504308 -0.55677519
0.03886814 -0.06428942 0.92157574 -0.25347570 0.24856874 0.00317864 0.18684072 0.59627614 0.07706080 -0.72558531
La DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q11
1
2 0 3 7 3 2 2 1
2.61043358 0.34555125 0.07972580 -0.06753446 -0.11931371 0.14853851 0.05894706 -0.02224678 0.56702231
1.97548354 -0.55492585 -0.19942426 0.21734000 0.30938728 -0.45059782 -0.19414604 0.02634698 -0.68392492