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data: reformat some basissets/pseudos with the new linter

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Tiziano Müller 2021-06-02 16:22:58 +02:00 • committed by Tiziano Müller
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@ -1,354 +1,351 @@
# Norm-Conserving Pseudopotentials and Basis Sets to Explore Actinide Chemistry in Complex Environments
# Jun-Bo Lu, David C. Cantu, Cong-Qiao Xu, Manh-Thuong Nguyen, Han-Shi Hu,
# Vassiliki-Alexandra Glezakou,* Roger Rousseau,* and Jun Li*
# J. Chem. Theory Comput. XXXX, XXX, XXX?XXX
# https://doi.org/10.1021/acs.jctc.1c00026
# Supporting Information
# Norm-conserving Pseudopotentials and Basis sets To Explore Actinide Chemistry in Complex Environments
# Jun-Bo Lua, c, David C. Cantub, Cong-Qiao Xuc, Manh-Thuong Nguyend, Han-Shi Hua,
# Vassiliki-Alexandra Glezakoud*, Rousseau Rogerd*, Jun Lia, c*
#a Department of Chemistry and Key Laboratory of Organic Optoelectronics & Molecular Engineering
# of the Ministry of Education, Tsinghua University, Beijing 100084, China
#b Chemical and Materials Engineering, University of Nevada, Reno, Reno, Nevada 89557, United States
#c Department of Chemistry, Southern University of Science and Technology, Shenzhen 518055, China
#d Basic and Applied Molecular Foundations, Pacific Northwest National Laboratory, P.O. Box 999,
# Richland, Washington 99352, USA
#* Corresponding author: vanda.glezakou@pnnl.gov, Roger.Rousseau@pnnl.gov, junli@tsinghua.edu.cn
#AnPP-L (large-core) pseudopotentials for actinides:
Ac GTH-PBE-q11
4 6 1 0
0.54605424245121 2 48.66455829595655 -7.00052186523022
4
0.56118939900764 2 3.30949256964820 -4.77005413516761
3.45948820833405
0.53085226588196 2 13.14126809730866 -9.53884862912682
7.12311046124122
0.68594060227943 1 1.11458080172216
0.32691977162624 1 -19.64171978923921
Th GTH-PBE-q12
4 6 2 0
0.54079890410215 2 48.72443565823020 -6.97590859915040
4
0.56837959048303 2 3.33135333731776 -4.77002550234780
3.52697804324177
0.51420000256622 2 13.04948957806176 -9.53881653270963
7.13590872425720
0.67644324396919 1 1.05180422281653
0.32631919902400 1 -19.15677850921151
Pa GTH-PBE-q13
4 6 1 2
0.53562732363274 2 48.36398316891244 -7.00794311530577
4
0.54958382341028 2 3.48675574677163 -4.77012670622508
3.42645673003648
0.52565335189139 2 13.19405758948050 -9.53885367826687
7.09163556150610
0.68334021929670 1 0.94108905553022
0.32481492439928 1 -18.57930765150300
U GTH-PBE-q14
4 6 1 3
0.53052086995808 2 48.39904058263892 -6.82628399113393
4
0.55056964544895 2 3.82035417047954 -4.77019468199315
3.33330084105773
0.50192547652694 2 13.18787585513343 -9.53887562745319
7.10101782935174
0.66829516757648 1 1.00920081309979
0.32430634107494 1 -18.20283810625575
Np GTH-PBE-q15
4 6 1 4
0.52657636739525 2 48.36734622452632 -6.69978737312915
4
0.55220414680301 2 3.60685251344823 -4.76995413718592
3.37994334826432
0.50432777696375 2 13.35749545342102 -9.53886321044127
6.96552804645584
0.67129846593343 1 0.90484712809190
0.32453896856540 1 -17.85244485712699
Pu GTH-PBE-q16
4 6 0 6
0.52177868437662 2 48.33626456581707 -6.38573062406697
4
0.54189921554283 2 4.35227147146239 -4.76993170927352
3.02693082874915
0.66373101331493 2 13.12427599997384 -9.53894366195782
7.07176892370451
0.73563155702092 1 0.61496951740295
0.32462051648632 1 -17.49101485559594
Am GTH-PBE-q17
4 6 0 7
0.51774320284454 2 47.66991909784515 -5.97971719767469
4
0.53723738335669 2 4.14877672770037 -4.76981635839068
2.97966985434554
0.64035984359090 2 12.99328385411614 -9.53889891485009
7.08212279278608
0.67422215156696 1 0.80517825161537
0.32524653322959 1 -17.16261722082347
Cm GTH-PBE-q18
4 6 1 7
0.51177304325133 2 47.80927630686634 -6.09500407363872
4
0.50705673008475 2 3.39308295719916 -4.76928852662879
2.97125921472424
0.56293944465631 2 13.17937691011548 -9.53887463496167
6.91915831152946
0.65274383000677 1 0.76601775700371
0.32501175910327 1 -16.79817347457569
Bk GTH-PBE-q19
4 6 0 9
0.50806547609485 2 47.71342347086089 -5.26184003896512
4
0.54189321775114 2 3.96037329934829 -4.76932432344071
2.99481532696233
0.60639233037829 2 13.15127628865210 -9.53888419805737
6.93375810248258
0.79124638750449 1 0.41094476972652
0.32636185862362 1 -16.54582164065389
Cf GTH-PBE-q20
4 6 0 10
0.50280809121457 2 47.51399598772650 -5.05441996316190
4
0.53351739514165 2 4.29918048869311 -4.76942724472777
2.85634380783358
0.59383200838557 2 13.24014206805374 -9.53891251523785
6.90240996400228
0.70249366860485 1 0.63424816644488
0.32549824421096 1 -16.19879467954277
Es GTH-PBE-q21
4 6 0 11
0.49867931575518 2 47.46038660961707 -4.85056189102487
4
0.51705655945942 2 4.23469854923093 -4.76918061330301
2.67374182615429
0.61058513879802 2 12.50539817627985 -9.53902849292480
7.23637074929972
0.72568005334545 1 0.51281383049463
0.32649770153994 1 -15.86474415783240
Fm GTH-PBE-q22
4 6 0 12
0.49283676954261 2 48.30128039713067 -4.76570628108071
4
0.51273673200869 2 4.27344861664779 -4.76928106911766
2.62928244295147
0.55711338727774 2 12.37502752167251 -9.53896211179735
7.24247244281730
0.68652292983711 1 0.63432174466667
0.32640173426301 1 -15.58897179617543
Md GTH-PBE-q23
4 6 0 13
0.49195255155758 2 47.05307608343111 -4.20782420419676
4
0.54294506640726 2 4.40565255579435 -4.76964912703553
2.92799516332319
0.39841067762677 2 12.41651981214038 -9.53905407574663
7.07132838539429
0.72257505656489 1 0.61729804968614
0.32526024251881 1 -15.27655301599026
No GTH-PBE-q24
4 6 0 14
0.48628141878312 2 47.67422726603120 -4.13531904047845
4
0.53786380879401 2 4.52633640969395 -4.76967365919495
2.88810682640930
0.44176472950338 2 13.14458938190314 -9.53906883462946
6.90850285362568
0.69695078489914 1 0.71701286632793
0.32500963595051 1 -14.91797050366401
Lr GTH-PBE-q25
4 7 0 14
0.47052762918333 2 47.25054367487377 -4.54046652418800
4
0.46085898615319 2 5.17027889559745 -4.76974627283866
2.23592149490976
0.39941987514407 2 11.95436428285475 -9.53907278217519
7.33921886354827
0.63635598160412 1 0.67572793286955
0.32296214236746 1 -14.22834097281449
#AnPP-M (medium-core) pseudopotentials for actinides:
Ac GTH-PBE-q21
4 6 11 0
0.17127872428480 2 21.95311465863800 484.12830431633944
4
0.45867053419900 2 493.83963539440953 -156.65110365586708
53.64107844173435
0.38538771828630 2 -6.57307337955781 -11.26210361314696
23.83193335223015
0.19127050066607 1 -112.40141708782326
0.16480887641679 1 -170.10803146475524
Th GTH-PBE-q22
4 6 12 0
0.17074274313823 2 23.57644166494907 482.35748193459261
4
0.45793012250716 2 491.03606475266503 -156.65112610053225
53.61599285881557
0.37845792192831 2 -5.94229627384934 -11.26209219634855
23.93679193239565
0.19003240275620 1 -112.77596905051067
0.16417831565258 1 -166.53201643192776
Pa GTH-PBE-q23
4 6 11 2
0.16955626483493 2 3.28759434114249 489.18777513309004
4
0.45335672385052 2 488.73915697518828 -156.65115703941584
53.75922603040590
0.37230872850560 2 -5.93145185724199 -11.26207356984210
24.16156987372578
0.18860686669664 1 -113.16130091280228
0.16350956504304 1 -163.45711792543028
U GTH-PBE-q24
4 6 11 3
0.16948389056823 2 6.35634169717573 492.90578755062546
4
0.44896793832066 2 485.68914404346543 -156.65106767778209
54.00862529049978
0.36710230241430 2 -5.58347559798226 -11.26205735428971
24.21665967266469
0.18886333055501 1 -113.10349584188660
0.16395979013068 1 -160.45725792602803
Np GTH-PBE-q25
4 6 11 4
0.16977673141886 2 -16.70433656168359 494.74929860200598
4
0.44464031153627 2 482.80213194244021 -156.65114535188079
54.22055374680292
0.36142711204385 2 -6.22234343220244 -11.26208117481462
24.58927141466971
0.18914699468301 1 -113.28014621668586
0.16403451203773 1 -159.95380709205318
Pu GTH-PBE-q26
4 6 10 6
0.16969771966743 2 20.92233556966416 495.96255797559985
4
0.44228949484959 2 478.66668063319526 -156.65090354162604
54.50621282838957
0.35890815495989 2 -6.56560989737059 -11.26203811360100
24.54028607254709
0.18909729730183 1 -115.53194539567622
0.16445030409668 1 -158.98034913997148
Am GTH-PBE-q27
4 6 10 7
0.16948845886419 2 21.71721842161775 504.25036494522271
4
0.43306452159123 2 477.59915649409839 -156.65060339544601
54.82322188439984
0.35413421361712 2 -6.46150821166901 -11.26204885109783
24.55917850726756
0.18977524600340 1 -115.36814534245620
0.16536742368944 1 -156.14908893076051
Cm GTH-PBE-q28
4 6 11 7
0.16957254681298 2 32.52023285299293 508.69534133227927
4
0.42681702425190 2 476.52878006103657 -156.65044516849360
55.12434563109508
0.34865869466608 2 -4.62621528035917 -11.26205485496062
24.59249406034709
0.19018665529969 1 -115.28097559044900
0.16594740817237 1 -152.79046122994129
Bk GTH-PBE-q29
4 6 10 9
0.16963428801640 2 38.86441793013979 508.02947708072890
4
0.42114655737447 2 473.54212595355671 -156.64992516145500
55.41637889871516
0.34693526359752 2 -6.47267033815453 -11.26203016866966
24.59636954921257
0.19080214837693 1 -115.13726466563385
0.16628645691238 1 -152.90883626924455
Cf GTH-PBE-q30
4 6 10 10
0.16975529046639 2 55.44920446629929 509.07011917544327
4
0.41647303632239 2 470.12107300925425 -156.64933947282620
55.84153676215108
0.34416087801136 2 -6.57179770855107 -11.26198987538053
24.59267665019173
0.19143400048681 1 -114.85229304614671
0.16684819849107 1 -150.96599073439066
Es GTH-PBE-q31
4 6 10 11
0.16983895285757 2 56.00885250598161 511.09597758849850
4
0.41117796878763 2 468.15970755010471 -156.64878573752347
56.13704549419919
0.34150011076342 2 -6.54080106079174 -11.26202890166461
24.53661112022561
0.19189818786443 1 -114.54741180308710
0.16704374493231 1 -150.22137386136873
Fm GTH-PBE-q32
4 6 10 12
0.16971724027150 2 70.61673169405432 512.13095455535210
4
0.40523415540328 2 466.15427094499324 -156.64807407288146
56.46507542542883
0.33884453819352 2 -6.56141804780334 -11.26201162380308
24.46366842214639
0.19230039527697 1 -114.17870909905261
0.16782308836496 1 -146.63365329145108
Md GTH-PBE-q33
4 6 10 13
0.16920546412767 2 105.73555796574975 513.05813575468153
4
0.39986821729774 2 464.18934310915500 -156.64747284252738
56.79774560600316
0.33711380677077 2 -6.12532925244296 -11.26198640849512
24.23472932910907
0.19238280237522 1 -113.67563172502274
0.16834005193148 1 -142.71661886816543
No GTH-PBE-q34
4 6 10 14
0.16942543046185 2 114.84213666505130 509.74491280476093
4
0.39477087342531 2 461.72730749602852 -156.64646402959195
57.16119818400643
0.33504605529335 2 -6.23370354592889 -11.26209485068464
24.15800658683263
0.19283007600359 1 -113.25021562841120
0.16872156204173 1 -141.09194377694823
Lr GTH-PBE-q35
4 7 10 14
0.16941021065884 2 125.74936256179686 510.36393651558740
4
0.37947318734424 2 463.13879644087882 -156.64666228268294
57.91176227934795
0.32125633156484 2 -3.05321993047753 -11.26207138289314
25.18833852961693
0.19284015906744 1 -114.33941728664429
0.16941266324452 1 -138.74560066349682
# Norm-Conserving Pseudopotentials and Basis Sets to Explore Actinide Chemistry in Complex Environments
# Jun-Bo Lu, David C. Cantu, Cong-Qiao Xu, Manh-Thuong Nguyen, Han-Shi Hu,
# Vassiliki-Alexandra Glezakou,* Roger Rousseau,* and Jun Li*
# J. Chem. Theory Comput. XXXX, XXX, XXX?XXX
# https://doi.org/10.1021/acs.jctc.1c00026
# Supporting Information
# Norm-conserving Pseudopotentials and Basis sets To Explore Actinide Chemistry in Complex Environments
# Jun-Bo Lua, c, David C. Cantub, Cong-Qiao Xuc, Manh-Thuong Nguyend, Han-Shi Hua,
# Vassiliki-Alexandra Glezakoud*, Rousseau Rogerd*, Jun Lia, c*
#a Department of Chemistry and Key Laboratory of Organic Optoelectronics & Molecular Engineering
# of the Ministry of Education, Tsinghua University, Beijing 100084, China
#b Chemical and Materials Engineering, University of Nevada, Reno, Reno, Nevada 89557, United States
#c Department of Chemistry, Southern University of Science and Technology, Shenzhen 518055, China
#d Basic and Applied Molecular Foundations, Pacific Northwest National Laboratory, P.O. Box 999,
# Richland, Washington 99352, USA
#* Corresponding author: vanda.glezakou@pnnl.gov, Roger.Rousseau@pnnl.gov, junli@tsinghua.edu.cn
#AnPP-L (large-core) pseudopotentials for actinides:
Ac GTH-PBE-q11
4 6 1 0
0.54605424245121 2 48.66455829595655 -7.00052186523022
4
0.56118939900764 2 3.30949256964820 -4.77005413516761
3.45948820833405
0.53085226588196 2 13.14126809730866 -9.53884862912682
7.12311046124122
0.68594060227943 1 1.11458080172216
0.32691977162624 1 -19.64171978923921
Th GTH-PBE-q12
4 6 2 0
0.54079890410215 2 48.72443565823020 -6.97590859915040
4
0.56837959048303 2 3.33135333731776 -4.77002550234780
3.52697804324177
0.51420000256622 2 13.04948957806176 -9.53881653270963
7.13590872425720
0.67644324396919 1 1.05180422281653
0.32631919902400 1 -19.15677850921151
Pa GTH-PBE-q13
4 6 1 2
0.53562732363274 2 48.36398316891244 -7.00794311530577
4
0.54958382341028 2 3.48675574677163 -4.77012670622508
3.42645673003648
0.52565335189139 2 13.19405758948050 -9.53885367826687
7.09163556150610
0.68334021929670 1 0.94108905553022
0.32481492439928 1 -18.57930765150300
U GTH-PBE-q14
4 6 1 3
0.53052086995808 2 48.39904058263892 -6.82628399113393
4
0.55056964544895 2 3.82035417047954 -4.77019468199315
3.33330084105773
0.50192547652694 2 13.18787585513343 -9.53887562745319
7.10101782935174
0.66829516757648 1 1.00920081309979
0.32430634107494 1 -18.20283810625575
Np GTH-PBE-q15
4 6 1 4
0.52657636739525 2 48.36734622452632 -6.69978737312915
4
0.55220414680301 2 3.60685251344823 -4.76995413718592
3.37994334826432
0.50432777696375 2 13.35749545342102 -9.53886321044127
6.96552804645584
0.67129846593343 1 0.90484712809190
0.32453896856540 1 -17.85244485712699
Pu GTH-PBE-q16
4 6 0 6
0.52177868437662 2 48.33626456581707 -6.38573062406697
4
0.54189921554283 2 4.35227147146239 -4.76993170927352
3.02693082874915
0.66373101331493 2 13.12427599997384 -9.53894366195782
7.07176892370451
0.73563155702092 1 0.61496951740295
0.32462051648632 1 -17.49101485559594
Am GTH-PBE-q17
4 6 0 7
0.51774320284454 2 47.66991909784515 -5.97971719767469
4
0.53723738335669 2 4.14877672770037 -4.76981635839068
2.97966985434554
0.64035984359090 2 12.99328385411614 -9.53889891485009
7.08212279278608
0.67422215156696 1 0.80517825161537
0.32524653322959 1 -17.16261722082347
Cm GTH-PBE-q18
4 6 1 7
0.51177304325133 2 47.80927630686634 -6.09500407363872
4
0.50705673008475 2 3.39308295719916 -4.76928852662879
2.97125921472424
0.56293944465631 2 13.17937691011548 -9.53887463496167
6.91915831152946
0.65274383000677 1 0.76601775700371
0.32501175910327 1 -16.79817347457569
Bk GTH-PBE-q19
4 6 0 9
0.50806547609485 2 47.71342347086089 -5.26184003896512
4
0.54189321775114 2 3.96037329934829 -4.76932432344071
2.99481532696233
0.60639233037829 2 13.15127628865210 -9.53888419805737
6.93375810248258
0.79124638750449 1 0.41094476972652
0.32636185862362 1 -16.54582164065389
Cf GTH-PBE-q20
4 6 0 10
0.50280809121457 2 47.51399598772650 -5.05441996316190
4
0.53351739514165 2 4.29918048869311 -4.76942724472777
2.85634380783358
0.59383200838557 2 13.24014206805374 -9.53891251523785
6.90240996400228
0.70249366860485 1 0.63424816644488
0.32549824421096 1 -16.19879467954277
Es GTH-PBE-q21
4 6 0 11
0.49867931575518 2 47.46038660961707 -4.85056189102487
4
0.51705655945942 2 4.23469854923093 -4.76918061330301
2.67374182615429
0.61058513879802 2 12.50539817627985 -9.53902849292480
7.23637074929972
0.72568005334545 1 0.51281383049463
0.32649770153994 1 -15.86474415783240
Fm GTH-PBE-q22
4 6 0 12
0.49283676954261 2 48.30128039713067 -4.76570628108071
4
0.51273673200869 2 4.27344861664779 -4.76928106911766
2.62928244295147
0.55711338727774 2 12.37502752167251 -9.53896211179735
7.24247244281730
0.68652292983711 1 0.63432174466667
0.32640173426301 1 -15.58897179617543
Md GTH-PBE-q23
4 6 0 13
0.49195255155758 2 47.05307608343111 -4.20782420419676
4
0.54294506640726 2 4.40565255579435 -4.76964912703553
2.92799516332319
0.39841067762677 2 12.41651981214038 -9.53905407574663
7.07132838539429
0.72257505656489 1 0.61729804968614
0.32526024251881 1 -15.27655301599026
No GTH-PBE-q24
4 6 0 14
0.48628141878312 2 47.67422726603120 -4.13531904047845
4
0.53786380879401 2 4.52633640969395 -4.76967365919495
2.88810682640930
0.44176472950338 2 13.14458938190314 -9.53906883462946
6.90850285362568
0.69695078489914 1 0.71701286632793
0.32500963595051 1 -14.91797050366401
Lr GTH-PBE-q25
4 7 0 14
0.47052762918333 2 47.25054367487377 -4.54046652418800
4
0.46085898615319 2 5.17027889559745 -4.76974627283866
2.23592149490976
0.39941987514407 2 11.95436428285475 -9.53907278217519
7.33921886354827
0.63635598160412 1 0.67572793286955
0.32296214236746 1 -14.22834097281449
#AnPP-M (medium-core) pseudopotentials for actinides:
Ac GTH-PBE-q21
4 6 11 0
0.17127872428480 2 21.95311465863800 484.12830431633944
4
0.45867053419900 2 493.83963539440953 -156.65110365586708
53.64107844173435
0.38538771828630 2 -6.57307337955781 -11.26210361314696
23.83193335223015
0.19127050066607 1 -112.40141708782326
0.16480887641679 1 -170.10803146475524
Th GTH-PBE-q22
4 6 12 0
0.17074274313823 2 23.57644166494907 482.35748193459261
4
0.45793012250716 2 491.03606475266503 -156.65112610053225
53.61599285881557
0.37845792192831 2 -5.94229627384934 -11.26209219634855
23.93679193239565
0.19003240275620 1 -112.77596905051067
0.16417831565258 1 -166.53201643192776
Pa GTH-PBE-q23
4 6 11 2
0.16955626483493 2 3.28759434114249 489.18777513309004
4
0.45335672385052 2 488.73915697518828 -156.65115703941584
53.75922603040590
0.37230872850560 2 -5.93145185724199 -11.26207356984210
24.16156987372578
0.18860686669664 1 -113.16130091280228
0.16350956504304 1 -163.45711792543028
U GTH-PBE-q24
4 6 11 3
0.16948389056823 2 6.35634169717573 492.90578755062546
4
0.44896793832066 2 485.68914404346543 -156.65106767778209
54.00862529049978
0.36710230241430 2 -5.58347559798226 -11.26205735428971
24.21665967266469
0.18886333055501 1 -113.10349584188660
0.16395979013068 1 -160.45725792602803
Np GTH-PBE-q25
4 6 11 4
0.16977673141886 2 -16.70433656168359 494.74929860200598
4
0.44464031153627 2 482.80213194244021 -156.65114535188079
54.22055374680292
0.36142711204385 2 -6.22234343220244 -11.26208117481462
24.58927141466971
0.18914699468301 1 -113.28014621668586
0.16403451203773 1 -159.95380709205318
Pu GTH-PBE-q26
4 6 10 6
0.16969771966743 2 20.92233556966416 495.96255797559985
4
0.44228949484959 2 478.66668063319526 -156.65090354162604
54.50621282838957
0.35890815495989 2 -6.56560989737059 -11.26203811360100
24.54028607254709
0.18909729730183 1 -115.53194539567622
0.16445030409668 1 -158.98034913997148
Am GTH-PBE-q27
4 6 10 7
0.16948845886419 2 21.71721842161775 504.25036494522271
4
0.43306452159123 2 477.59915649409839 -156.65060339544601
54.82322188439984
0.35413421361712 2 -6.46150821166901 -11.26204885109783
24.55917850726756
0.18977524600340 1 -115.36814534245620
0.16536742368944 1 -156.14908893076051
Cm GTH-PBE-q28
4 6 11 7
0.16957254681298 2 32.52023285299293 508.69534133227927
4
0.42681702425190 2 476.52878006103657 -156.65044516849360
55.12434563109508
0.34865869466608 2 -4.62621528035917 -11.26205485496062
24.59249406034709
0.19018665529969 1 -115.28097559044900
0.16594740817237 1 -152.79046122994129
Bk GTH-PBE-q29
4 6 10 9
0.16963428801640 2 38.86441793013979 508.02947708072890
4
0.42114655737447 2 473.54212595355671 -156.64992516145500
55.41637889871516
0.34693526359752 2 -6.47267033815453 -11.26203016866966
24.59636954921257
0.19080214837693 1 -115.13726466563385
0.16628645691238 1 -152.90883626924455
Cf GTH-PBE-q30
4 6 10 10
0.16975529046639 2 55.44920446629929 509.07011917544327
4
0.41647303632239 2 470.12107300925425 -156.64933947282620
55.84153676215108
0.34416087801136 2 -6.57179770855107 -11.26198987538053
24.59267665019173
0.19143400048681 1 -114.85229304614671
0.16684819849107 1 -150.96599073439066
Es GTH-PBE-q31
4 6 10 11
0.16983895285757 2 56.00885250598161 511.09597758849850
4
0.41117796878763 2 468.15970755010471 -156.64878573752347
56.13704549419919
0.34150011076342 2 -6.54080106079174 -11.26202890166461
24.53661112022561
0.19189818786443 1 -114.54741180308710
0.16704374493231 1 -150.22137386136873
Fm GTH-PBE-q32
4 6 10 12
0.16971724027150 2 70.61673169405432 512.13095455535210
4
0.40523415540328 2 466.15427094499324 -156.64807407288146
56.46507542542883
0.33884453819352 2 -6.56141804780334 -11.26201162380308
24.46366842214639
0.19230039527697 1 -114.17870909905261
0.16782308836496 1 -146.63365329145108
Md GTH-PBE-q33
4 6 10 13
0.16920546412767 2 105.73555796574975 513.05813575468153
4
0.39986821729774 2 464.18934310915500 -156.64747284252738
56.79774560600316
0.33711380677077 2 -6.12532925244296 -11.26198640849512
24.23472932910907
0.19238280237522 1 -113.67563172502274
0.16834005193148 1 -142.71661886816543
No GTH-PBE-q34
4 6 10 14
0.16942543046185 2 114.84213666505130 509.74491280476093
4
0.39477087342531 2 461.72730749602852 -156.64646402959195
57.16119818400643
0.33504605529335 2 -6.23370354592889 -11.26209485068464
24.15800658683263
0.19283007600359 1 -113.25021562841120
0.16872156204173 1 -141.09194377694823
Lr GTH-PBE-q35
4 7 10 14
0.16941021065884 2 125.74936256179686 510.36393651558740
4
0.37947318734424 2 463.13879644087882 -156.64666228268294
57.91176227934795
0.32125633156484 2 -3.05321993047753 -11.26207138289314
25.18833852961693
0.19284015906744 1 -114.33941728664429
0.16941266324452 1 -138.74560066349682

546
data/BASIS_MOLOPT_AcPP1
View file

@ -3,7 +3,7 @@
# Vassiliki-Alexandra Glezakou,* Roger Rousseau,* and Jun Li*
# J. Chem. Theory Comput. XXXX, XXX, XXX?XXX
# https://doi.org/10.1021/acs.jctc.1c00026
# Supporting Information
# Norm-conserving Pseudopotentials and Basis sets To Explore Actinide Chemistry in Complex Environments
# Jun-Bo Lua, c, David C. Cantub, Cong-Qiao Xuc, Manh-Thuong Nguyend, Han-Shi Hua,
@ -19,334 +19,334 @@
# AnBS-L MOLOPT basis sets for actinides:
Ac DZVP-MOLOPT-GTH-q11
1
7 0 3 7 3 2 2 1
2.86701219 1.19880112298402E-01 -1.00721629332933E-01 -7.01974679823150E-02 6.89915148808992E-02 1.58157285137559E-02 2.29829973455238E-04 2.70133604303179E-02 4.07564421792033E-01
1.38180271 -4.23103736287135E-01 5.28836920609574E-01 2.20936414870438E-01 -4.65056863832273E-01 -8.33245545325917E-02 1.76866522367583E-02 -2.42405173743125E-01 2.19569532105340E-01
0.66598207 1.33267975097935E-01 -5.64651072409035E-01 4.49845581744557E-02 5.54641897523246E-01 7.39419036043130E-02 -6.97582658314334E-02 1.71509333942653E-01 6.33562054397296E-01
0.32098079 1.25811253223722E-01 -4.03070330454703E-01 -1.55975107611308E-01 6.13339679948380E-01 -4.11186754678386E-02 1.51472810084549E-01 8.35700399687788E-01 5.08795221699645E-01
0.15470186 1.15393149351883E-01 5.28757841055208E-02 -3.26929094094968E-01 2.82362464867753E-01 2.26727706349818E-01 -5.59044156955299E-01 4.07879395365731E-01 3.48034296710308E-01
0.07456105 6.59667460125355E-01 4.68368400784605E-01 -4.44960926239916E-01 -8.02082560102816E-02 5.64124149972762E-01 -6.77545392534233E-01 -3.32150637897034E-02 6.48702301778186E-02
0.03593590 5.69689762524463E-01 8.20081247247125E-02 7.84241488929602E-01 -9.48006376094462E-02 7.84861275228639E-01 -4.47525164983927E-01 -2.12674772379280E-01 8.42554531725697E-03
1
7 0 3 7 3 2 2 1
2.86701219 0.119880112298402 -0.100721629332933 -0.0701974679823150 0.0689915148808992 0.0158157285137559 0.000229829973455238 0.0270133604303179 0.407564421792033
1.38180271 -0.423103736287135 0.528836920609574 0.220936414870438 -0.465056863832273 -0.0833245545325917 0.0176866522367583 -0.242405173743125 0.219569532105340
0.66598207 0.133267975097935 -0.564651072409035 0.0449845581744557 0.554641897523246 0.0739419036043130 -0.0697582658314334 0.171509333942653 0.633562054397296
0.32098079 0.125811253223722 -0.403070330454703 -0.155975107611308 0.613339679948380 -0.0411186754678386 0.151472810084549 0.835700399687788 0.508795221699645
0.15470186 0.115393149351883 0.0528757841055208 -0.326929094094968 0.282362464867753 0.226727706349818 -0.559044156955299 0.407879395365731 0.348034296710308
0.07456105 0.659667460125355 0.468368400784605 -0.444960926239916 -0.0802082560102816 0.564124149972762 -0.677545392534233 -0.0332150637897034 0.0648702301778186
0.03593590 0.569689762524463 0.0820081247247125 0.784241488929602 -0.0948006376094462 0.784861275228639 -0.447525164983927 -0.212674772379280 0.00842554531725697
Th DZVP-MOLOPT-GTH-q12
1
7 0 4 7 3 2 2 2 1
3.12381624 6.07459158751584E-02 1.76098579436001E-03 -1.43931634688977E-01 6.55755096242631E-02 1.63678683219262E-02 3.17543573565943E-02 -1.16833682264341E-02 -1.26609378119301E-01 -4.72890057942846E-01 1.24040649886054E-02
1.45795293 -3.25055696666101E-01 -1.31563107775794E-01 5.97731791844254E-01 -4.55387514058317E-01 -3.58917440208794E-02 -2.87997214940304E-01 5.37027846111111E-02 -1.88518917277346E-01 -4.99440092781518E-01 -4.39104809863491E-03
0.68045832 3.14528204022674E-01 4.16997442845968E-01 -3.49887200887846E-01 6.02070718619697E-01 -1.29386639361449E-01 3.23563055763316E-01 -5.69953862801800E-02 -8.88294690003116E-02 -6.78076755147094E-01 -1.98510831495629E-01
0.31758469 3.52195200880117E-01 7.46871802054702E-02 -2.63770364659353E-01 6.16359234263589E-01 3.58119377542955E-02 8.23945631242824E-01 -7.91736345109112E-02 6.75512090149248E-01 -2.11600126203804E-01 -7.52708338289304E-01
0.14822367 1.06653452695684E-01 -4.71283270240494E-01 -1.94820680719085E-01 2.06088362867265E-01 4.35898615016454E-01 3.01022564911004E-01 6.76226291116057E-01 5.53135564780301E-01 -1.46941662985195E-01 -3.16592203359514E-01
0.06917921 -4.80500080213112E-01 -4.85479467256898E-01 -5.84932439058552E-01 -5.70522376408263E-02 8.07714151504419E-01 -5.31052953829152E-02 6.35243815269760E-01 4.21988430497139E-01 2.40605829394704E-02 -5.40254861451910E-01
0.03228744 -6.52245345758765E-01 5.87728484453213E-01 -2.23390857104585E-01 -1.43818485228427E-02 3.71497947710350E-01 -1.97572907285290E-01 3.55873390039133E-01 1.37926140334769E-02 -1.41818041405259E-02 4.17675300510816E-02
1
7 0 4 7 3 2 2 2 1
3.12381624 0.0607459158751584 0.00176098579436001 -0.143931634688977 0.0655755096242631 0.0163678683219262 0.0317543573565943 -0.0116833682264341 -0.126609378119301 -0.472890057942846 0.0124040649886054
1.45795293 -0.325055696666101 -0.131563107775794 0.597731791844254 -0.455387514058317 -0.0358917440208794 -0.287997214940304 0.0537027846111111 -0.188518917277346 -0.499440092781518 -0.00439104809863491
0.68045832 0.314528204022674 0.416997442845968 -0.349887200887846 0.602070718619697 -0.129386639361449 0.323563055763316 -0.0569953862801800 -0.0888294690003116 -0.678076755147094 -0.198510831495629
0.31758469 0.352195200880117 0.0746871802054702 -0.263770364659353 0.616359234263589 0.0358119377542955 0.823945631242824 -0.0791736345109112 0.675512090149248 -0.211600126203804 -0.752708338289304
0.14822367 0.106653452695684 -0.471283270240494 -0.194820680719085 0.206088362867265 0.435898615016454 0.301022564911004 0.676226291116057 0.553135564780301 -0.146941662985195 -0.316592203359514
0.06917921 -0.480500080213112 -0.485479467256898 -0.584932439058552 -0.0570522376408263 0.807714151504419 -0.0531052953829152 0.635243815269760 0.421988430497139 0.0240605829394704 -0.540254861451910
0.03228744 -0.652245345758765 0.587728484453213 -0.223390857104585 -0.0143818485228427 0.371497947710350 -0.197572907285290 0.355873390039133 0.0137926140334769 -0.0141818041405259 0.0417675300510816
Pa DZVP-MOLOPT-GTH-q13
1
7 0 4 7 3 2 2 2 1
3.42213883 6.49999047477090E-02 -6.85131589533787E-03 -1.38879464282128E-01 5.85439293004290E-02 8.20016671547773E-03 2.82634792119517E-02 -1.38929824728465E-02 -1.23323111972252E-01 -3.98010020133836E-01 1.14170597205959E-02
1.56077540 -3.33922780304833E-01 -1.03805946945966E-01 5.77557656912483E-01 -4.36147105543156E-01 1.27127711721552E-02 -2.61880518213407E-01 6.16024012825526E-02 -2.53168224270513E-01 -6.06866488923713E-01 -4.06946738434494E-03
0.71184133 3.04969609869488E-01 4.11606073432881E-01 -3.15529448057309E-01 6.00783869513946E-01 -2.12903259930615E-01 3.29711181320743E-01 -8.27239261088695E-02 -6.81627886675625E-02 -6.27674819002019E-01 -2.16637101879506E-01
0.32465791 3.79720670924877E-01 1.03338617052796E-01 -3.25953507401726E-01 6.34407493963233E-01 8.07455597965563E-02 8.33230806252666E-01 -9.37216024153859E-02 7.00365622321832E-01 -2.60304498716581E-01 -8.26174949580921E-01
0.14807058 1.30366142298203E-01 -6.33698205548931E-01 -1.81904961059761E-01 2.06975849260101E-01 4.17715575267299E-01 3.13713809790067E-01 6.90594727015549E-01 5.72543704289009E-01 -1.07087507658505E-01 -3.29427031128071E-01
0.06753230 -5.09148289504290E-01 -3.82614830032653E-01 -5.94177610633292E-01 -7.71089249621649E-03 8.31883344181080E-01 -7.92759854750021E-02 6.49491017585802E-01 3.12555403691188E-01 -6.19764468570030E-03 -3.99068206687856E-01
0.03080026 -6.08973748647537E-01 5.10990637400612E-01 -2.34943988915643E-01 5.97698615567346E-03 2.85319643649423E-01 -1.51445349947413E-01 2.85701738842692E-01 -6.47424794601863E-03 -7.79954723046119E-03 5.07819508274169E-02
1
7 0 4 7 3 2 2 2 1
3.42213883 0.0649999047477090 -0.00685131589533787 -0.138879464282128 0.0585439293004290 0.00820016671547773 0.0282634792119517 -0.0138929824728465 -0.123323111972252 -0.398010020133836 0.0114170597205959
1.56077540 -0.333922780304833 -0.103805946945966 0.577557656912483 -0.436147105543156 0.0127127711721552 -0.261880518213407 0.0616024012825526 -0.253168224270513 -0.606866488923713 -0.00406946738434494
0.71184133 0.304969609869488 0.411606073432881 -0.315529448057309 0.600783869513946 -0.212903259930615 0.329711181320743 -0.0827239261088695 -0.0681627886675625 -0.627674819002019 -0.216637101879506
0.32465791 0.379720670924877 0.103338617052796 -0.325953507401726 0.634407493963233 0.0807455597965563 0.833230806252666 -0.0937216024153859 0.700365622321832 -0.260304498716581 -0.826174949580921
0.14807058 0.130366142298203 -0.633698205548931 -0.181904961059761 0.206975849260101 0.417715575267299 0.313713809790067 0.690594727015549 0.572543704289009 -0.107087507658505 -0.329427031128071
0.06753230 -0.509148289504290 -0.382614830032653 -0.594177610633292 -0.00771089249621649 0.831883344181080 -0.0792759854750021 0.649491017585802 0.312555403691188 -0.00619764468570030 -0.399068206687856
0.03080026 -0.608973748647537 0.510990637400612 -0.234943988915643 0.00597698615567346 0.285319643649423 -0.151445349947413 0.285701738842692 -0.00647424794601863 -0.00779954723046119 0.0507819508274169
U DZVP-MOLOPT-GTH-q14
1
7 0 4 7 3 2 2 2 1
3.36010849 6.13006353031370E-02 3.75189839477806E-03 -1.40923593983843E-01 6.20470979528372E-02 1.14426864738372E-02 3.25212153458330E-02 -1.67976795166739E-02 -1.09296149862864E-01 -4.24202951223183E-01 1.40948548204714E-02
1.56759792 -3.30872953833118E-01 -1.54090219629165E-01 5.87833526033396E-01 -4.50726706428163E-01 1.89680956510364E-02 -2.93160651526229E-01 6.77304670510084E-02 -2.23988126277659E-01 -6.08123057574745E-01 -4.36222820043446E-03
0.73133449 3.31259943657412E-01 4.62750972958819E-01 -3.13597190336551E-01 6.05811603201328E-01 -2.70222371693577E-01 3.66847995783915E-01 -1.07371305194176E-01 -5.55424081352087E-02 -6.24127930432511E-01 -2.40139372855347E-01
0.34119090 3.45931060732508E-01 4.90073074883817E-02 -2.71611019989256E-01 6.09050845835446E-01 1.39546920515645E-01 8.13343999589294E-01 -2.92525016768541E-02 7.50947483482518E-01 -2.24460570135283E-01 -8.48780878108104E-01
0.15917645 8.85614117937268E-02 -4.48482143794269E-01 -2.18872226892249E-01 2.34342104211661E-01 3.65437254239881E-01 2.62167616509569E-01 7.25601133153905E-01 5.09225379516164E-01 -1.01201728393837E-01 -3.30309215256308E-01
0.07426090 -4.38479409394019E-01 -4.75161541134324E-01 -6.00530558709066E-01 -4.06778375200382E-03 7.88649070200098E-01 -5.28555833673306E-02 5.72377697587655E-01 3.33454352695176E-01 8.65484613560270E-03 -3.34214415412639E-01
0.03464508 -6.76207479521132E-01 5.76877131489909E-01 -2.32238107801119E-01 1.05921523220597E-02 3.89235224986987E-01 -2.12996989253725E-01 3.58654266156806E-01 1.93467409879212E-02 -1.81266006982592E-03 2.97145661678464E-02
U DZVP-MOLOPT-GTH-q14
1
7 0 4 7 3 2 2 2 1
3.36010849 0.0613006353031370 0.00375189839477806 -0.140923593983843 0.0620470979528372 0.0114426864738372 0.0325212153458330 -0.0167976795166739 -0.109296149862864 -0.424202951223183 0.0140948548204714
1.56759792 -0.330872953833118 -0.154090219629165 0.587833526033396 -0.450726706428163 0.0189680956510364 -0.293160651526229 0.0677304670510084 -0.223988126277659 -0.608123057574745 -0.00436222820043446
0.73133449 0.331259943657412 0.462750972958819 -0.313597190336551 0.605811603201328 -0.270222371693577 0.366847995783915 -0.107371305194176 -0.0555424081352087 -0.624127930432511 -0.240139372855347
0.34119090 0.345931060732508 0.0490073074883817 -0.271611019989256 0.609050845835446 0.139546920515645 0.813343999589294 -0.0292525016768541 0.750947483482518 -0.224460570135283 -0.848780878108104
0.15917645 0.0885614117937268 -0.448482143794269 -0.218872226892249 0.234342104211661 0.365437254239881 0.262167616509569 0.725601133153905 0.509225379516164 -0.101201728393837 -0.330309215256308
0.07426090 -0.438479409394019 -0.475161541134324 -0.600530558709066 -0.00406778375200382 0.788649070200098 -0.0528555833673306 0.572377697587655 0.333454352695176 0.00865484613560270 -0.334214415412639
0.03464508 -0.676207479521132 0.576877131489909 -0.232238107801119 0.0105921523220597 0.389235224986987 -0.212996989253725 0.358654266156806 0.0193467409879212 -0.00181266006982592 0.0297145661678464
Np DZVP-MOLOPT-GTH-q15
1
7 0 4 7 3 2 2 2 1
3.37674781 3.98009687957743E-02 2.28862132302780E-02 -1.49767707534398E-01 6.33271112232308E-02 1.06561211758484E-02 2.63408088192791E-02 -6.96618219937208E-03 -1.37603629073179E-01 -4.21231655568284E-01 1.41567553129976E-02
1.61435413 -2.67131360802493E-01 -2.17072472520039E-01 6.09685925329375E-01 -4.62302634691549E-01 3.65439093302671E-02 -2.66161472334484E-01 7.84660160803580E-03 -2.74107335494964E-01 -6.06321496879017E-01 -8.64546727619816E-03
0.77178972 3.37947996570384E-01 4.69910335989461E-01 -2.92979791801871E-01 5.91462859707273E-01 -2.84408192133366E-01 3.11701380140887E-01 -1.64064429195593E-03 -6.23296501499003E-02 -5.93306903388255E-01 -1.95796715634656E-01
0.36897689 3.27204702208650E-01 5.28422798244031E-04 -3.05820096582087E-01 5.80387538160096E-01 6.25273370564397E-02 8.16065214581021E-01 -6.48126281901657E-02 6.04487745905645E-01 -2.91046707512928E-01 -8.12835151824828E-01
0.17640031 -4.68425261127684E-02 -1.76122018051332E-01 -2.27789423556870E-01 3.06927126388656E-01 3.84492312054641E-01 2.65833464583063E-01 7.13697132370506E-01 5.67635726900883E-01 -1.33156922242172E-01 -3.61372631071713E-01
0.08433339 -3.71730152500917E-01 -5.90839451574081E-01 -5.82787311906258E-01 1.71663270135497E-02 6.67569220837315E-01 3.90810302771182E-02 4.84797733057297E-01 4.40516003200834E-01 -2.20393383210571E-02 -4.12330420138995E-01
0.04031807 -7.51935785086970E-01 5.92814926464236E-01 -1.86977388884635E-01 3.29999754605527E-02 5.65924287782336E-01 -3.05203685732707E-01 5.01292425566937E-01 1.42742152588206E-01 6.07315961998277E-04 -8.99724510517264E-03
1
7 0 4 7 3 2 2 2 1
3.37674781 0.0398009687957743 0.0228862132302780 -0.149767707534398 0.0633271112232308 0.0106561211758484 0.0263408088192791 -0.00696618219937208 -0.137603629073179 -0.421231655568284 0.0141567553129976
1.61435413 -0.267131360802493 -0.217072472520039 0.609685925329375 -0.462302634691549 0.0365439093302671 -0.266161472334484 0.00784660160803580 -0.274107335494964 -0.606321496879017 -0.00864546727619816
0.77178972 0.337947996570384 0.469910335989461 -0.292979791801871 0.591462859707273 -0.284408192133366 0.311701380140887 -0.00164064429195593 -0.0623296501499003 -0.593306903388255 -0.195796715634656
0.36897689 0.327204702208650 0.000528422798244031 -0.305820096582087 0.580387538160096 0.0625273370564397 0.816065214581021 -0.0648126281901657 0.604487745905645 -0.291046707512928 -0.812835151824828
0.17640031 -0.0468425261127684 -0.176122018051332 -0.227789423556870 0.306927126388656 0.384492312054641 0.265833464583063 0.713697132370506 0.567635726900883 -0.133156922242172 -0.361372631071713
0.08433339 -0.371730152500917 -0.590839451574081 -0.582787311906258 0.0171663270135497 0.667569220837315 0.0390810302771182 0.484797733057297 0.440516003200834 -0.0220393383210571 -0.412330420138995
0.04031807 -0.751935785086970 0.592814926464236 -0.186977388884635 0.0329999754605527 0.565924287782336 -0.305203685732707 0.501292425566937 0.142742152588206 0.000607315961998277 -0.00899724510517264
Pu DZVP-MOLOPT-GTH-q16
1
7 0 4 7 3 2 2 2 1
3.41889751 1.97509017302511E-02 1.67324139138585E-02 -1.70418910692889E-01 6.41044423079170E-02 -4.33863515716193E-02 8.87073889296389E-03 8.72882883854965E-03 -7.09165702573905E-02 -4.28884576985426E-01 1.82101099355266E-02
1.69365068 -2.07145855111608E-01 -1.50310230092959E-01 6.68028849645920E-01 -4.90165119700355E-01 1.89058282852452E-01 -1.99778214826981E-01 -7.67229191015733E-02 -2.08559612533125E-01 -6.38549258815830E-01 -2.35390444889296E-02
0.83899930 3.49062693724312E-01 3.18424832206725E-01 -2.97816733084768E-01 6.17165062523020E-01 -1.04379950836527E-01 2.13010704732021E-01 1.59430058921972E-01 1.01889733757331E-02 -5.87455098705386E-01 -1.16691902680363E-01
0.41562279 3.27656741344374E-01 -2.69853028160707E-02 -3.96917721546846E-01 3.11741650004901E-01 -5.25845606026779E-01 7.98745872399330E-01 -1.46831532812409E-01 5.58307726860003E-01 -2.43754485009739E-01 -8.26579690929597E-01
0.20589088 -1.26948266311787E-01 5.60234756613033E-02 -1.38536419555557E-01 4.69139035556136E-01 3.00513544307184E-01 3.19460844163194E-01 7.10283132312713E-01 6.51698976686068E-01 -5.30121173817917E-02 -4.39899601455233E-01
0.10199406 -4.39615645720496E-01 -7.08223405962111E-01 -4.61107410513338E-01 5.54518006756177E-02 2.29918086444341E-01 1.94166257484678E-01 3.06361057064691E-01 4.16169702043833E-01 1.91162872863999E-02 -3.17373160363302E-01
0.05052573 -7.19804844392297E-01 6.08510688601535E-01 -2.15972181454427E-01 2.33209923197956E-01 7.29242825046353E-01 -3.69980647287897E-01 5.90508876463328E-01 2.04337020434392E-01 2.48476297370913E-02 -8.95875961994157E-02
1
7 0 4 7 3 2 2 2 1
3.41889751 0.0197509017302511 0.0167324139138585 -0.170418910692889 0.0641044423079170 -0.0433863515716193 0.00887073889296389 0.00872882883854965 -0.0709165702573905 -0.428884576985426 0.0182101099355266
1.69365068 -0.207145855111608 -0.150310230092959 0.668028849645920 -0.490165119700355 0.189058282852452 -0.199778214826981 -0.0767229191015733 -0.208559612533125 -0.638549258815830 -0.0235390444889296
0.83899930 0.349062693724312 0.318424832206725 -0.297816733084768 0.617165062523020 -0.104379950836527 0.213010704732021 0.159430058921972 0.0101889733757331 -0.587455098705386 -0.116691902680363
0.41562279 0.327656741344374 -0.0269853028160707 -0.396917721546846 0.311741650004901 -0.525845606026779 0.798745872399330 -0.146831532812409 0.558307726860003 -0.243754485009739 -0.826579690929597
0.20589088 -0.126948266311787 0.0560234756613033 -0.138536419555557 0.469139035556136 0.300513544307184 0.319460844163194 0.710283132312713 0.651698976686068 -0.0530121173817917 -0.439899601455233
0.10199406 -0.439615645720496 -0.708223405962111 -0.461107410513338 0.0554518006756177 0.229918086444341 0.194166257484678 0.306361057064691 0.416169702043833 0.0191162872863999 -0.317373160363302
0.05052573 -0.719804844392297 0.608510688601535 -0.215972181454427 0.233209923197956 0.729242825046353 -0.369980647287897 0.590508876463328 0.204337020434392 0.0248476297370913 -0.0895875961994157
Am DZVP-MOLOPT-GTH-q17
1
7 0 4 7 3 2 2 2 1
3.37739604 2.57023396464917E-02 2.56489928381786E-02 -1.76310427131242E-01 7.04268525388081E-02 -3.09820857927170E-02 1.26833437831407E-02 1.59977546601070E-02 -7.08545526786687E-02 -4.54767925848602E-01 2.09308037425771E-02
1.72947189 -2.54757624082151E-01 -1.66240990595893E-01 6.63688443183095E-01 -5.02379417120679E-01 1.80551795849461E-01 -1.78294240616561E-01 -1.20650355911750E-01 -2.22483332277667E-01 -6.23126297764728E-01 -3.23239081139901E-02
0.88561512 3.94134674200138E-01 2.90915301695511E-01 -2.62161830627980E-01 5.99273071132139E-01 -1.24179561225550E-01 8.47052283959131E-02 1.81291446377064E-01 1.04565383430027E-02 -5.68992881940454E-01 -6.86092723184545E-02
0.45349922 3.44043956378715E-01 -8.39750667737667E-02 -3.61452605243819E-01 2.95884270512333E-01 -4.84951190406908E-01 7.67265186414057E-01 -6.31791587679078E-02 4.49642115106602E-01 -2.73761697588355E-01 -7.64959487981331E-01
0.23222451 -8.22354353157649E-02 2.26001009744581E-01 -1.23085472522396E-01 4.99870666022359E-01 2.78566809307590E-01 2.88390606815436E-01 7.09968480949362E-01 7.11276382134248E-01 -7.06788813741835E-02 -5.57917289011734E-01
0.11891580 -4.16290699681145E-01 -7.01626865717596E-01 -4.91379507379147E-01 -1.47707641106939E-02 -5.66246495090499E-02 3.42942879360966E-01 2.02748217285296E-01 3.61917572180221E-01 -7.22475041126630E-03 -2.41511188022265E-01
0.06089352 -6.93302923633353E-01 5.80229112083811E-01 -2.69168383314251E-01 2.14220461562738E-01 7.96892163779006E-01 -4.14005427439153E-01 6.34954553710882E-01 3.26029151329852E-01 3.39659034505511E-02 -1.97604303090981E-01
1
7 0 4 7 3 2 2 2 1
3.37739604 0.0257023396464917 0.0256489928381786 -0.176310427131242 0.0704268525388081 -0.0309820857927170 0.0126833437831407 0.0159977546601070 -0.0708545526786687 -0.454767925848602 0.0209308037425771
1.72947189 -0.254757624082151 -0.166240990595893 0.663688443183095 -0.502379417120679 0.180551795849461 -0.178294240616561 -0.120650355911750 -0.222483332277667 -0.623126297764728 -0.0323239081139901
0.88561512 0.394134674200138 0.290915301695511 -0.262161830627980 0.599273071132139 -0.124179561225550 0.0847052283959131 0.181291446377064 0.0104565383430027 -0.568992881940454 -0.0686092723184545
0.45349922 0.344043956378715 -0.0839750667737667 -0.361452605243819 0.295884270512333 -0.484951190406908 0.767265186414057 -0.0631791587679078 0.449642115106602 -0.273761697588355 -0.764959487981331
0.23222451 -0.0822354353157649 0.226001009744581 -0.123085472522396 0.499870666022359 0.278566809307590 0.288390606815436 0.709968480949362 0.711276382134248 -0.0706788813741835 -0.557917289011734
0.11891580 -0.416290699681145 -0.701626865717596 -0.491379507379147 -0.0147707641106939 -0.0566246495090499 0.342942879360966 0.202748217285296 0.361917572180221 -0.00722475041126630 -0.241511188022265
0.06089352 -0.693302923633353 0.580229112083811 -0.269168383314251 0.214220461562738 0.796892163779006 -0.414005427439153 0.634954553710882 0.326029151329852 0.0339659034505511 -0.197604303090981
Cm DZVP-MOLOPT-GTH-q18
1
7 0 4 7 3 2 2 2 1
3.34796688 1.96900658567736E-02 1.05783072167585E-02 -1.62968555379922E-01 5.71343584921700E-02 -4.94799118024581E-03 1.21384702070161E-02 8.81070749292147E-03 -7.19560545635864E-02 -4.65188830345515E-01 2.70285281509546E-02
1.71682663 -2.47829960196463E-01 -1.28542093533515E-01 6.63622015900530E-01 -4.82555615104435E-01 1.30622997162296E-01 -2.22864995590261E-01 -8.89930551345897E-02 -2.31558833753399E-01 -6.40258990849397E-01 -5.43344793507557E-02
0.88038316 4.53241461821524E-01 3.01462956605674E-01 -3.70030683890232E-01 6.42431378065550E-01 -1.94850702526873E-01 2.20234152819462E-01 1.58045498973604E-01 1.47594329086089E-02 -5.34605911124573E-01 -1.92000070249590E-02
0.45145765 1.89890632882665E-01 -1.58730002192092E-01 -2.90958062638859E-01 3.03145162071108E-01 -3.44473692781282E-01 8.04813039892554E-01 -1.15570371947328E-01 3.80242056244932E-01 -2.82399106284708E-01 -7.84880937586235E-01
0.23150603 -1.83149026034192E-02 2.40650976962209E-01 -1.10913258630786E-01 4.68793236490366E-01 2.61237511184282E-01 2.71103026722817E-01 6.94723510650212E-01 7.76486027455088E-01 -8.58359847012929E-02 -4.22270514609252E-01
0.11871554 -3.85839690018162E-01 -7.10544495301259E-01 -4.69698498695289E-01 -2.37876665627342E-02 4.58249381583994E-02 2.40866821710135E-01 2.84363330119934E-01 2.85867423180802E-01 -2.04915004105874E-02 -3.00957000268989E-01
0.06087695 -7.39931506907363E-01 5.51818384334309E-01 -2.80266548339181E-01 1.97301107297798E-01 8.69447678986523E-01 -3.49918652165574E-01 6.24631457089997E-01 3.34290646079479E-01 1.80920827941373E-02 -3.33201130016690E-01
1
7 0 4 7 3 2 2 2 1
3.34796688 0.0196900658567736 0.0105783072167585 -0.162968555379922 0.0571343584921700 -0.00494799118024581 0.0121384702070161 0.00881070749292147 -0.0719560545635864 -0.465188830345515 0.0270285281509546
1.71682663 -0.247829960196463 -0.128542093533515 0.663622015900530 -0.482555615104435 0.130622997162296 -0.222864995590261 -0.0889930551345897 -0.231558833753399 -0.640258990849397 -0.0543344793507557
0.88038316 0.453241461821524 0.301462956605674 -0.370030683890232 0.642431378065550 -0.194850702526873 0.220234152819462 0.158045498973604 0.0147594329086089 -0.534605911124573 -0.0192000070249590
0.45145765 0.189890632882665 -0.158730002192092 -0.290958062638859 0.303145162071108 -0.344473692781282 0.804813039892554 -0.115570371947328 0.380242056244932 -0.282399106284708 -0.784880937586235
0.23150603 -0.0183149026034192 0.240650976962209 -0.110913258630786 0.468793236490366 0.261237511184282 0.271103026722817 0.694723510650212 0.776486027455088 -0.0858359847012929 -0.422270514609252
0.11871554 -0.385839690018162 -0.710544495301259 -0.469698498695289 -0.0237876665627342 0.0458249381583994 0.240866821710135 0.284363330119934 0.285867423180802 -0.0204915004105874 -0.300957000268989
0.06087695 -0.739931506907363 0.551818384334309 -0.280266548339181 0.197301107297798 0.869447678986523 -0.349918652165574 0.624631457089997 0.334290646079479 0.0180920827941373 -0.333201130016690
Bk DZVP-MOLOPT-GTH-q19
1
7 0 4 7 3 2 2 2 1
3.35233138 2.78725704835813E-02 2.10323973246989E-02 -1.50384736273349E-01 5.82154727682598E-02 -2.07038902401968E-02 -3.46908966381498E-03 7.55946063899116E-03 -7.40246233213196E-02 -4.65783060509727E-01 2.71069924819708E-02
1.71850765 -2.47919123009031E-01 -1.57937592195063E-01 6.52513069932929E-01 -4.90295704246833E-01 1.56906944097235E-01 -2.11603234694988E-01 -8.88271786134091E-02 -2.57921264891623E-01 -6.52512096366283E-01 -5.26318571732499E-02
0.88095961 3.80295251746282E-01 2.95994526829370E-01 -4.27315842480368E-01 6.41651388853108E-01 -1.60716412828012E-01 3.65412419818240E-01 1.77004732734681E-01 8.26901488437242E-02 -5.21460023379276E-01 -2.60106525859123E-02
0.45160686 3.02975548538450E-01 -1.08416127361883E-01 -1.95503640716631E-01 2.98844151648368E-01 -3.94951824848516E-01 7.54258042021201E-01 -1.34522503635632E-01 3.91961779849717E-01 -2.83811490114498E-01 -8.28342060351698E-01
0.23150750 -6.41814871595390E-02 2.22926163280039E-01 -1.24210296612816E-01 4.59532016402512E-01 2.67898252434012E-01 2.69324280195466E-01 7.04124739633358E-01 7.66457080436631E-01 -6.47354261864829E-02 -3.86082938726239E-01
0.11867783 -4.20810331394201E-01 -7.13738436729245E-01 -5.13756908353962E-01 -1.17252735984512E-02 8.07418603673179E-02 1.93531305608072E-01 2.89569153347380E-01 3.23754760925050E-01 -1.37480211955714E-02 -2.83390022314101E-01
0.06083789 -7.21207299218485E-01 5.62252530727827E-01 -2.26751545151232E-01 2.09498432442817E-01 8.45485735448410E-01 -3.77876529860316E-01 6.02481256111335E-01 2.74320391708323E-01 2.06131813120647E-02 -2.83369079560139E-01
1
7 0 4 7 3 2 2 2 1
3.35233138 0.0278725704835813 0.0210323973246989 -0.150384736273349 0.0582154727682598 -0.0207038902401968 -0.00346908966381498 0.00755946063899116 -0.0740246233213196 -0.465783060509727 0.0271069924819708
1.71850765 -0.247919123009031 -0.157937592195063 0.652513069932929 -0.490295704246833 0.156906944097235 -0.211603234694988 -0.0888271786134091 -0.257921264891623 -0.652512096366283 -0.0526318571732499
0.88095961 0.380295251746282 0.295994526829370 -0.427315842480368 0.641651388853108 -0.160716412828012 0.365412419818240 0.177004732734681 0.0826901488437242 -0.521460023379276 -0.0260106525859123
0.45160686 0.302975548538450 -0.108416127361883 -0.195503640716631 0.298844151648368 -0.394951824848516 0.754258042021201 -0.134522503635632 0.391961779849717 -0.283811490114498 -0.828342060351698
0.23150750 -0.0641814871595390 0.222926163280039 -0.124210296612816 0.459532016402512 0.267898252434012 0.269324280195466 0.704124739633358 0.766457080436631 -0.0647354261864829 -0.386082938726239
0.11867783 -0.420810331394201 -0.713738436729245 -0.513756908353962 -0.0117252735984512 0.0807418603673179 0.193531305608072 0.289569153347380 0.323754760925050 -0.0137480211955714 -0.283390022314101
0.06083789 -0.721207299218485 0.562252530727827 -0.226751545151232 0.209498432442817 0.845485735448410 -0.377876529860316 0.602481256111335 0.274320391708323 0.0206131813120647 -0.283369079560139
Cf DZVP-MOLOPT-GTH-q20
1
7 0 4 7 3 2 2 2 1
3.30552435 2.38614951119594E-02 2.80764205401829E-02 -1.52231392687016E-01 5.96671663267193E-02 -1.49192071674110E-02 5.44772010658729E-04 1.15089983296586E-02 -4.06762281361256E-02 -4.97361333723356E-01 2.42336332742326E-02
1.74155552 -2.43698112896922E-01 -1.71353793016167E-01 6.57553182861034E-01 -5.07981671982491E-01 1.21269265998367E-01 -1.73911757959319E-01 -1.27144352216767E-01 -2.28346946014155E-01 -6.32338077651136E-01 -4.53713872068880E-02
0.91755961 3.79968271082402E-01 2.80918513911373E-01 -4.41780150229469E-01 6.49210055398474E-01 -9.47932733602471E-02 1.56583260285370E-01 2.17295064208673E-01 1.29018093590963E-01 -5.24390265077515E-01 -4.05968548918250E-02
0.48342739 3.18319759964892E-01 -1.53463256268459E-01 -1.38545986633812E-01 2.89489235578894E-01 -3.88515868310464E-01 7.61821642584865E-01 -6.39042822633477E-02 2.85657705217460E-01 -2.69710108459189E-01 -6.81687678904160E-01
0.25469957 -5.12561170916205E-02 3.35705286950380E-01 -1.05379647365211E-01 4.69182509307811E-01 2.97239741903935E-01 2.59787303142114E-01 7.13047857034992E-01 7.66736909863848E-01 -5.11357852798061E-02 -5.66803043349667E-01
0.13419155 -4.23910720552402E-01 -6.91516569461832E-01 -5.25793765418570E-01 -3.34958961198915E-02 -1.47913388867292E-01 3.65823694842339E-01 1.68521495208416E-01 2.94628052347470E-01 -4.04959078661080E-03 -1.61839770172606E-01
0.07070044 -7.15549448794057E-01 5.25823358381151E-01 -2.06205648343908E-01 1.08915263157287E-01 8.45524099600363E-01 -4.04410005529914E-01 6.28938958617057E-01 4.16252261866586E-01 4.91965327491095E-02 -4.28427556168412E-01
1
7 0 4 7 3 2 2 2 1
3.30552435 0.0238614951119594 0.0280764205401829 -0.152231392687016 0.0596671663267193 -0.0149192071674110 0.000544772010658729 0.0115089983296586 -0.0406762281361256 -0.497361333723356 0.0242336332742326
1.74155552 -0.243698112896922 -0.171353793016167 0.657553182861034 -0.507981671982491 0.121269265998367 -0.173911757959319 -0.127144352216767 -0.228346946014155 -0.632338077651136 -0.0453713872068880
0.91755961 0.379968271082402 0.280918513911373 -0.441780150229469 0.649210055398474 -0.0947932733602471 0.156583260285370 0.217295064208673 0.129018093590963 -0.524390265077515 -0.0405968548918250
0.48342739 0.318319759964892 -0.153463256268459 -0.138545986633812 0.289489235578894 -0.388515868310464 0.761821642584865 -0.0639042822633477 0.285657705217460 -0.269710108459189 -0.681687678904160
0.25469957 -0.0512561170916205 0.335705286950380 -0.105379647365211 0.469182509307811 0.297239741903935 0.259787303142114 0.713047857034992 0.766736909863848 -0.0511357852798061 -0.566803043349667
0.13419155 -0.423910720552402 -0.691516569461832 -0.525793765418570 -0.0334958961198915 -0.147913388867292 0.365823694842339 0.168521495208416 0.294628052347470 -0.00404959078661080 -0.161839770172606
0.07070044 -0.715549448794057 0.525823358381151 -0.206205648343908 0.108915263157287 0.845524099600363 -0.404410005529914 0.628938958617057 0.416252261866586 0.0491965327491095 -0.428427556168412
Es DZVP-MOLOPT-GTH-q21
1
7 0 4 7 3 2 2 2 1
3.25808087 2.64577883441659E-02 3.48064715928234E-02 -1.44477457637011E-01 5.25907775293042E-02 -2.16320477805168E-02 -5.65130677774103E-03 1.04149433346203E-02 2.10911844908044E-02 -5.16330435393605E-01 1.85639082504539E-02
1.75825958 -2.52051914701180E-01 -1.95520162801577E-01 6.38893862085549E-01 -4.96636328687714E-01 1.50527021541463E-01 -1.53078391862020E-01 -1.55819592497149E-01 -1.57381051019602E-01 -6.22813935034334E-01 -3.09885605224014E-02
0.94886434 3.59633147104927E-01 2.85570757116467E-01 -4.73429748224910E-01 6.74925446291085E-01 -8.49719284029481E-02 1.35559851532468E-01 2.67203335789002E-01 1.73212504945847E-01 -5.05150248295940E-01 -4.52210525311536E-02
0.51206520 3.22519589339470E-01 -1.84863816417383E-01 -7.46862274144825E-02 1.93269026041043E-01 -4.19861361497155E-01 7.21442386091758E-01 -6.74275335828883E-03 1.38293078564817E-01 -2.82905534215722E-01 -3.85202009441554E-01
0.27634168 2.82690653114797E-02 4.17466059370015E-01 -3.26562197255950E-02 4.93907821856499E-01 2.30090363978374E-01 1.95430276888378E-01 7.09973435140825E-01 7.66331701493518E-01 -1.48440380487570E-02 -7.26217794430521E-01
0.14913086 -3.83721574814363E-01 -6.61832957267834E-01 -5.47269688391656E-01 -5.16505521483805E-02 -3.28752772930586E-01 4.75086432327422E-01 1.34243882149774E-01 1.88616269005127E-01 -1.82428239789715E-02 9.90176339396669E-03
0.08048013 -7.44562653304280E-01 4.82218118159215E-01 -2.01634812558201E-01 1.05340289728644E-01 7.95204324368691E-01 -4.16868525524656E-01 6.18130243289739E-01 5.50289419869967E-01 9.86925685026281E-02 -5.66373753709986E-01
1
7 0 4 7 3 2 2 2 1
3.25808087 0.0264577883441659 0.0348064715928234 -0.144477457637011 0.0525907775293042 -0.0216320477805168 -0.00565130677774103 0.0104149433346203 0.0210911844908044 -0.516330435393605 0.0185639082504539
1.75825958 -0.252051914701180 -0.195520162801577 0.638893862085549 -0.496636328687714 0.150527021541463 -0.153078391862020 -0.155819592497149 -0.157381051019602 -0.622813935034334 -0.0309885605224014
0.94886434 0.359633147104927 0.285570757116467 -0.473429748224910 0.674925446291085 -0.0849719284029481 0.135559851532468 0.267203335789002 0.173212504945847 -0.505150248295940 -0.0452210525311536
0.51206520 0.322519589339470 -0.184863816417383 -0.0746862274144825 0.193269026041043 -0.419861361497155 0.721442386091758 -0.00674275335828883 0.138293078564817 -0.282905534215722 -0.385202009441554
0.27634168 0.0282690653114797 0.417466059370015 -0.0326562197255950 0.493907821856499 0.230090363978374 0.195430276888378 0.709973435140825 0.766331701493518 -0.0148440380487570 -0.726217794430521
0.14913086 -0.383721574814363 -0.661832957267834 -0.547269688391656 -0.0516505521483805 -0.328752772930586 0.475086432327422 0.134243882149774 0.188616269005127 -0.0182428239789715 0.00990176339396669
0.08048013 -0.744562653304280 0.482218118159215 -0.201634812558201 0.105340289728644 0.795204324368691 -0.416868525524656 0.618130243289739 0.550289419869967 0.0986925685026281 -0.566373753709986
Fm DZVP-MOLOPT-GTH-q22
1
7 0 4 7 3 2 2 2 1
3.28806918 2.93114532647667E-02 2.58933309761249E-02 -1.33047609795150E-01 3.58198662834713E-02 -1.03988232639360E-02 -2.89755439841127E-03 9.99466238700234E-03 1.41512864259876E-02 -4.97641387999810E-01 1.55689416801955E-02
1.77002336 -2.62478543068842E-01 -1.51572092522669E-01 6.25699247936882E-01 -4.63059731380059E-01 1.16517174759476E-01 -1.60773103553683E-01 -1.42598012067244E-01 -1.49559418661159E-01 -6.47409370882966E-01 -2.51946247767939E-02
0.95283357 3.70972136581869E-01 2.49903818347698E-01 -5.20421607748302E-01 6.95486740009113E-01 -1.10849074739051E-01 1.24293847737043E-01 2.35151361922530E-01 1.43165493901084E-01 -4.85705161400654E-01 -5.05764215444066E-02
0.51292646 3.10200017051237E-01 -1.97912167005924E-01 -6.95908705962794E-03 2.13841732468438E-01 -3.37689799159451E-01 7.47991282423609E-01 -1.68631727407355E-02 1.60121878984356E-01 -2.97084551946082E-01 -3.23417887844561E-01
0.27611701 4.37973140344181E-02 4.14106970583484E-01 -4.82928277829358E-02 4.97096889519846E-01 2.55468208790646E-01 1.94432439953677E-01 7.08634582920890E-01 7.41294113305882E-01 -2.44560705201665E-02 -7.43877003785736E-01
0.14863846 -3.91376723692382E-01 -6.83483753910157E-01 -5.18414317561504E-01 -4.50548937375824E-02 -2.78688658248549E-01 4.67152948872542E-01 1.35037799117308E-01 2.44195927216765E-01 -2.15450409420573E-02 -4.37693693943199E-02
0.08001460 -7.35736047691323E-01 4.85900881827323E-01 -2.20966296269260E-01 7.56787239588755E-02 8.46795323968468E-01 -3.78375267213093E-01 6.35285136586262E-01 5.67580596318790E-01 8.93483768840988E-02 -5.80255960662896E-01
1
7 0 4 7 3 2 2 2 1
3.28806918 0.0293114532647667 0.0258933309761249 -0.133047609795150 0.0358198662834713 -0.0103988232639360 -0.00289755439841127 0.00999466238700234 0.0141512864259876 -0.497641387999810 0.0155689416801955
1.77002336 -0.262478543068842 -0.151572092522669 0.625699247936882 -0.463059731380059 0.116517174759476 -0.160773103553683 -0.142598012067244 -0.149559418661159 -0.647409370882966 -0.0251946247767939
0.95283357 0.370972136581869 0.249903818347698 -0.520421607748302 0.695486740009113 -0.110849074739051 0.124293847737043 0.235151361922530 0.143165493901084 -0.485705161400654 -0.0505764215444066
0.51292646 0.310200017051237 -0.197912167005924 -0.00695908705962794 0.213841732468438 -0.337689799159451 0.747991282423609 -0.0168631727407355 0.160121878984356 -0.297084551946082 -0.323417887844561
0.27611701 0.0437973140344181 0.414106970583484 -0.0482928277829358 0.497096889519846 0.255468208790646 0.194432439953677 0.708634582920890 0.741294113305882 -0.0244560705201665 -0.743877003785736
0.14863846 -0.391376723692382 -0.683483753910157 -0.518414317561504 -0.0450548937375824 -0.278688658248549 0.467152948872542 0.135037799117308 0.244195927216765 -0.0215450409420573 -0.0437693693943199
0.08001460 -0.735736047691323 0.485900881827323 -0.220966296269260 0.0756787239588755 0.846795323968468 -0.378375267213093 0.635285136586262 0.567580596318790 0.0893483768840988 -0.580255960662896
Md DZVP-MOLOPT-GTH-q23
1
7 0 4 7 3 2 2 2 1
3.31525376 3.99785257112254E-02 2.52964952944169E-02 -1.26413408318191E-01 8.56545008423547E-02 -2.66719620630787E-03 -5.32566587024837E-03 9.13136828055691E-03 7.43852230975092E-02 -4.93457367915072E-01 1.23530375131761E-02
1.78620142 -2.81574514776322E-01 -1.42138529048807E-01 6.21492398340057E-01 -5.06962420049722E-01 1.05882647283462E-01 -1.51204018704753E-01 -1.26052567797880E-01 -4.71144074394628E-02 -6.29540651407873E-01 -1.42072794872672E-02
0.96237445 3.38443981132353E-01 2.34257941997254E-01 -5.38647473597335E-01 5.81725425832495E-01 -1.43894036738706E-01 1.24521345680140E-01 2.22044543265872E-01 1.54334908973804E-01 -5.03223578398180E-01 -7.78889002718678E-02
0.51851072 3.67034843183117E-01 -1.92027405670875E-01 -1.10858306966737E-04 3.51968928975019E-01 -3.49131237662807E-01 7.04532822281383E-01 -5.90998987103772E-02 2.09941841549206E-01 -2.67995736941031E-01 -2.93830847214406E-01
0.27936461 3.41089395994011E-02 4.17337753383828E-01 -5.24234151452596E-02 4.91382878425442E-01 2.10090003280202E-01 2.76026326748853E-01 6.64318614735527E-01 6.60960596604787E-01 2.50320121288308E-02 -7.05526169579776E-01
0.15051682 -3.99369102025343E-01 -6.95519505468070E-01 -5.02331540330814E-01 -3.15219629975917E-02 -3.17018633344897E-01 5.21862010981804E-01 9.31224320440987E-02 2.92675708474562E-01 2.72154532352219E-02 -1.52426411045531E-01
0.08109586 -7.13582165011247E-01 4.79048259658854E-01 -2.29217244189711E-01 1.75826749267746E-01 8.37582839354757E-01 -3.41623224099841E-01 6.93714481475788E-01 6.33896087415040E-01 1.83726500197515E-01 -6.21483162577507E-01
1
7 0 4 7 3 2 2 2 1
3.31525376 0.0399785257112254 0.0252964952944169 -0.126413408318191 0.0856545008423547 -0.00266719620630787 -0.00532566587024837 0.00913136828055691 0.0743852230975092 -0.493457367915072 0.0123530375131761
1.78620142 -0.281574514776322 -0.142138529048807 0.621492398340057 -0.506962420049722 0.105882647283462 -0.151204018704753 -0.126052567797880 -0.0471144074394628 -0.629540651407873 -0.0142072794872672
0.96237445 0.338443981132353 0.234257941997254 -0.538647473597335 0.581725425832495 -0.143894036738706 0.124521345680140 0.222044543265872 0.154334908973804 -0.503223578398180 -0.0778889002718678
0.51851072 0.367034843183117 -0.192027405670875 -0.000110858306966737 0.351968928975019 -0.349131237662807 0.704532822281383 -0.0590998987103772 0.209941841549206 -0.267995736941031 -0.293830847214406
0.27936461 0.0341089395994011 0.417337753383828 -0.0524234151452596 0.491382878425442 0.210090003280202 0.276026326748853 0.664318614735527 0.660960596604787 0.0250320121288308 -0.705526169579776
0.15051682 -0.399369102025343 -0.695519505468070 -0.502331540330814 -0.0315219629975917 -0.317018633344897 0.521862010981804 0.0931224320440987 0.292675708474562 0.0272154532352219 -0.152426411045531
0.08109586 -0.713582165011247 0.479048259658854 -0.229217244189711 0.175826749267746 0.837582839354757 -0.341623224099841 0.693714481475788 0.633896087415040 0.183726500197515 -0.621483162577507
No DZVP-MOLOPT-GTH-q24
1
7 0 4 7 3 2 2 2 1
3.29670349 3.78662306079655E-02 2.03262350547931E-02 -1.12724619905267E-01 5.27100910858133E-02 -4.97410565153800E-03 -9.21778398492578E-03 7.13660433779657E-03 1.14956405838104E-01 -4.86379958543511E-01 1.22375667496522E-02
1.77484398 -2.85797265953882E-01 -1.22178203376872E-01 5.93469088498161E-01 -4.52958365769257E-01 1.60674251652008E-01 -1.30937994038255E-01 -1.22217726434069E-01 3.67967893222659E-02 -6.22548940284195E-01 -1.84218636417902E-02
0.95552152 3.69716401050844E-01 2.22642170094911E-01 -5.67138624538999E-01 6.10701210625730E-01 -2.21257219688654E-01 8.15089124385097E-02 2.11967054192173E-01 1.66769422343255E-01 -4.86350387468149E-01 -4.46207163212809E-02
0.51442346 3.40805284721277E-01 -1.91103628221929E-01 8.41827040639445E-02 2.79286977038198E-01 -3.81828137786074E-01 7.42521876594262E-01 -3.86230523301087E-02 1.23946814694204E-01 -2.88992411170323E-01 -2.62513671528701E-01
0.27694980 2.39549710652626E-02 4.02549539267944E-01 -7.69533187147190E-02 5.11007134524504E-01 1.33623769765588E-01 2.11251665914880E-01 6.74366850090024E-01 6.54180066250766E-01 5.61991325876925E-02 -6.55698507468266E-01
0.14910127 -3.99319837033914E-01 -7.07380849363008E-01 -5.01981999295561E-01 -8.91641298220587E-02 -3.12504218007815E-01 5.43735454106473E-01 9.78452138510662E-02 1.95894103138640E-01 3.56433828685290E-03 -1.53155064251648E-01
0.08027155 -7.09941856186380E-01 4.85937650891115E-01 -2.20106594810085E-01 2.68355449716665E-01 8.14798969648623E-01 -2.90710033785365E-01 6.88655058513120E-01 6.89876879759328E-01 2.29440608355955E-01 -6.89354360567531E-01
1
7 0 4 7 3 2 2 2 1
3.29670349 0.0378662306079655 0.0203262350547931 -0.112724619905267 0.0527100910858133 -0.00497410565153800 -0.00921778398492578 0.00713660433779657 0.114956405838104 -0.486379958543511 0.0122375667496522
1.77484398 -0.285797265953882 -0.122178203376872 0.593469088498161 -0.452958365769257 0.160674251652008 -0.130937994038255 -0.122217726434069 0.0367967893222659 -0.622548940284195 -0.0184218636417902
0.95552152 0.369716401050844 0.222642170094911 -0.567138624538999 0.610701210625730 -0.221257219688654 0.0815089124385097 0.211967054192173 0.166769422343255 -0.486350387468149 -0.0446207163212809
0.51442346 0.340805284721277 -0.191103628221929 0.0841827040639445 0.279286977038198 -0.381828137786074 0.742521876594262 -0.0386230523301087 0.123946814694204 -0.288992411170323 -0.262513671528701
0.27694980 0.0239549710652626 0.402549539267944 -0.0769533187147190 0.511007134524504 0.133623769765588 0.211251665914880 0.674366850090024 0.654180066250766 0.0561991325876925 -0.655698507468266
0.14910127 -0.399319837033914 -0.707380849363008 -0.501981999295561 -0.0891641298220587 -0.312504218007815 0.543735454106473 0.0978452138510662 0.195894103138640 0.00356433828685290 -0.153155064251648
0.08027155 -0.709941856186380 0.485937650891115 -0.220106594810085 0.268355449716665 0.814798969648623 -0.290710033785365 0.688655058513120 0.689876879759328 0.229440608355955 -0.689354360567531
Lr DZVP-MOLOPT-GTH-q25
1
7 0 4 7 3 2 2 2 1
6.56153954 4.80367881189553E-02 2.39139619469610E-02 -3.22881904291615E-02 3.44256657050377E-02 -7.98128666536551E-03 1.12489840393063E-02 1.04062996759140E-02 9.23186994720814E-04 1.40157353304366E-02 -3.67690745853911E-03
3.22199744 -1.57224542182379E-01 -9.17669702060536E-02 5.69306722323582E-02 -1.17795452464362E-01 3.98520029412896E-02 -6.37154521227482E-02 -5.20801396016083E-02 2.62303253033679E-01 -5.34492265350429E-01 2.15569206572492E-02
1.58213898 -2.52749460061152E-01 1.71105434283490E-02 2.96263281857035E-01 -1.76776852839322E-01 4.47376736024046E-02 -9.54960762549027E-02 2.22953132195130E-02 2.88576065736383E-01 -6.04973935018029E-01 -5.53565244801403E-02
0.77689812 8.62703488172357E-01 1.25454664652699E-01 -3.00511159388055E-01 8.02601970823981E-01 -3.43952571960166E-01 5.35963014257658E-01 1.14905454103421E-01 1.64711801642245E-01 -3.79774894070142E-01 -4.80688365557133E-02
0.38149031 2.03591950049537E-02 3.49995842558628E-01 1.07148842702000E-01 4.17930169418832E-01 6.13900950283851E-03 5.94990866957155E-01 3.62767244481900E-01 4.74290943699750E-01 7.49498390449716E-02 -5.92520436249571E-01
0.18732811 -1.21122907252760E-01 -7.35959986472970E-01 -5.43143978594591E-01 1.20421499936542E-01 -2.35055899365614E-01 3.19663271955931E-01 4.06499018741645E-01 4.43899959276402E-01 2.15891494170643E-01 -5.23858595662359E-01
0.09198614 -3.86972940622711E-01 5.57531264169147E-01 -7.14948408102703E-01 3.46918090464807E-01 9.07058059036526E-01 -4.93192872096346E-01 8.28635925907724E-01 6.31498974453964E-01 3.89451575421681E-01 -6.07156096939046E-01
1
7 0 4 7 3 2 2 2 1
6.56153954 0.0480367881189553 0.0239139619469610 -0.0322881904291615 0.0344256657050377 -0.00798128666536551 0.0112489840393063 0.0104062996759140 0.000923186994720814 0.0140157353304366 -0.00367690745853911
3.22199744 -0.157224542182379 -0.0917669702060536 0.0569306722323582 -0.117795452464362 0.0398520029412896 -0.0637154521227482 -0.0520801396016083 0.262303253033679 -0.534492265350429 0.0215569206572492
1.58213898 -0.252749460061152 0.0171105434283490 0.296263281857035 -0.176776852839322 0.0447376736024046 -0.0954960762549027 0.0222953132195130 0.288576065736383 -0.604973935018029 -0.0553565244801403
0.77689812 0.862703488172357 0.125454664652699 -0.300511159388055 0.802601970823981 -0.343952571960166 0.535963014257658 0.114905454103421 0.164711801642245 -0.379774894070142 -0.0480688365557133
0.38149031 0.0203591950049537 0.349995842558628 0.107148842702000 0.417930169418832 0.00613900950283851 0.594990866957155 0.362767244481900 0.474290943699750 0.0749498390449716 -0.592520436249571
0.18732811 -0.121122907252760 -0.735959986472970 -0.543143978594591 0.120421499936542 -0.235055899365614 0.319663271955931 0.406499018741645 0.443899959276402 0.215891494170643 -0.523858595662359
0.09198614 -0.386972940622711 0.557531264169147 -0.714948408102703 0.346918090464807 0.907058059036526 -0.493192872096346 0.828635925907724 0.631498974453964 0.389451575421681 -0.607156096939046
# AnBS-M MOLOPT basis sets for actinides:
Ac DZVP-MOLOPT-GTH-q21
1
7 0 3 7 3 2 3 1
14.69972587 -1.72753083715818E-01 1.96190657028661E-02 1.11761277469401E-01 3.19364531106790E-01 5.20841523604323E-02 9.13262365509884E-01 -3.31864959092201E-01 2.70421909938725E-02 5.94908924851224E-02
11.10132097 2.72916699128436E-01 -5.02457010061352E-02 -1.76100581686071E-01 8.34065898880837E-01 -1.68967479916600E-01 6.35584970891555E-02 -7.01562995375392E-02 -3.90680029295846E-01 -3.47576163725162E-02
3.46104021 -2.64123575702283E-01 3.20862299515074E-01 1.63637105448548E-01 1.88916597174469E-01 1.38062725230675E-01 -1.20414584146351E-01 1.31557031467147E-01 5.53180880217934E-01 2.15068016996632E-01
1.51778455 -8.30115783873750E-03 -8.11596762267246E-01 5.83094249104499E-02 -3.65589465276813E-01 -3.79579559641168E-01 1.30222556861969E-01 4.34300440775673E-02 7.03347492358052E-01 4.19046376411472E-01
0.59586359 3.55426659342403E-01 4.37722581848620E-01 -3.67152980994554E-01 1.02236341755614E-01 5.92034178857854E-01 1.57953250740756E-02 -2.62104018379082E-01 1.99706307354159E-01 6.08696919266179E-01
0.22838947 4.81215285345272E-01 -2.02331190385842E-01 -5.22068323555151E-01 -1.50105158283076E-01 6.74040584629566E-01 -3.30182400147557E-01 -8.01068236685737E-01 6.89143596796944E-02 6.09466352726354E-01
0.05284523 6.84066088853307E-01 5.39404556469240E-02 7.20391743957685E-01 3.37737574409179E-03 2.75698194474411E-02 -1.45549555612013E-01 -3.94133841515348E-01 3.60451828057864E-02 1.77306090327642E-01
1
7 0 3 7 3 2 3 1
14.69972587 -0.172753083715818 0.0196190657028661 0.111761277469401 0.319364531106790 0.0520841523604323 0.913262365509884 -0.331864959092201 0.0270421909938725 0.0594908924851224
11.10132097 0.272916699128436 -0.0502457010061352 -0.176100581686071 0.834065898880837 -0.168967479916600 0.0635584970891555 -0.0701562995375392 -0.390680029295846 -0.0347576163725162
3.46104021 -0.264123575702283 0.320862299515074 0.163637105448548 0.188916597174469 0.138062725230675 -0.120414584146351 0.131557031467147 0.553180880217934 0.215068016996632
1.51778455 -0.00830115783873750 -0.811596762267246 0.0583094249104499 -0.365589465276813 -0.379579559641168 0.130222556861969 0.0434300440775673 0.703347492358052 0.419046376411472
0.59586359 0.355426659342403 0.437722581848620 -0.367152980994554 0.102236341755614 0.592034178857854 0.0157953250740756 -0.262104018379082 0.199706307354159 0.608696919266179
0.22838947 0.481215285345272 -0.202331190385842 -0.522068323555151 -0.150105158283076 0.674040584629566 -0.330182400147557 -0.801068236685737 0.0689143596796944 0.609466352726354
0.05284523 0.684066088853307 0.0539404556469240 0.720391743957685 0.00337737574409179 0.0275698194474411 -0.145549555612013 -0.394133841515348 0.0360451828057864 0.177306090327642
Th DZVP-MOLOPT-GTH-q22
1
7 0 4 7 3 2 3 2 1
15.65083738 7.43175167600339E-02 5.14091294353502E-02 -5.74046523949939E-02 1.24487754131310E-02 4.24142005772883E-02 1.56929260554165E-01 -4.10333154160107E-02 -6.18324030369884E-02 -4.36101971974184E-02 -4.51182391893735E-02 1.91703425235602E-03
10.44981858 -1.29503338844791E-01 -8.84880858418599E-02 1.03446710006165E-01 -2.02164843284761E-02 -8.22531587836197E-02 -2.87181383806743E-01 8.11005323658966E-02 1.09682000174669E-01 2.81907215745866E-02 2.79173393367984E-02 -5.27163575565700E-03
3.69370707 -2.16069715092787E-02 -3.27980548646716E-02 -3.39839582182695E-02 -2.17510574782545E-02 1.39670969681699E-01 4.63278939986790E-01 -1.52415322160740E-01 -1.70824729283408E-01 -1.91557176555676E-01 -1.87426040422515E-01 9.85852421499105E-03
1.61813847 4.56864064266901E-01 4.73771576805137E-01 -1.05220447619207E-01 1.13427476139605E-01 -4.03282789509051E-01 7.05500047553362E-01 -2.08135561682218E-01 -1.82607044193556E-01 -3.71669422084798E-01 -4.17203755257800E-01 3.43332759075644E-02
0.62264623 -2.19585851118137E-01 -6.82037309820982E-01 -4.58126272399531E-01 7.41454138041532E-02 6.65878291164933E-01 1.05323350710310E-01 3.00274105222369E-01 -4.68353884709896E-01 -5.70114556179658E-01 -4.66682009838217E-01 2.50274666554480E-01
0.23841861 -2.73403619132524E-01 -1.48266081784136E-01 8.39978258786620E-01 -2.08902961486350E-01 5.91866772336879E-01 1.02832772207069E-01 8.55947566570042E-01 -2.25573335553527E-01 2.82718557094832E-01 -6.10450853660187E-01 7.35263319481970E-01
0.06095865 -8.03459191576249E-01 5.26150185486947E-01 -2.41524481910325E-01 -9.67966647773223E-01 -1.24861084939511E-01 3.98590992621570E-01 3.19964612458210E-01 8.07082090628273E-01 6.46150704573603E-01 -4.44471742168210E-01 6.28842597799553E-01
1
7 0 4 7 3 2 3 2 1
15.65083738 0.0743175167600339 0.0514091294353502 -0.0574046523949939 0.0124487754131310 0.0424142005772883 0.156929260554165 -0.0410333154160107 -0.0618324030369884 -0.0436101971974184 -0.0451182391893735 0.00191703425235602
10.44981858 -0.129503338844791 -0.0884880858418599 0.103446710006165 -0.0202164843284761 -0.0822531587836197 -0.287181383806743 0.0811005323658966 0.109682000174669 0.0281907215745866 0.0279173393367984 -0.00527163575565700
3.69370707 -0.0216069715092787 -0.0327980548646716 -0.0339839582182695 -0.0217510574782545 0.139670969681699 0.463278939986790 -0.152415322160740 -0.170824729283408 -0.191557176555676 -0.187426040422515 0.00985852421499105
1.61813847 0.456864064266901 0.473771576805137 -0.105220447619207 0.113427476139605 -0.403282789509051 0.705500047553362 -0.208135561682218 -0.182607044193556 -0.371669422084798 -0.417203755257800 0.0343332759075644
0.62264623 -0.219585851118137 -0.682037309820982 -0.458126272399531 0.0741454138041532 0.665878291164933 0.105323350710310 0.300274105222369 -0.468353884709896 -0.570114556179658 -0.466682009838217 0.250274666554480
0.23841861 -0.273403619132524 -0.148266081784136 0.839978258786620 -0.208902961486350 0.591866772336879 0.102832772207069 0.855947566570042 -0.225573335553527 0.282718557094832 -0.610450853660187 0.735263319481970
0.06095865 -0.803459191576249 0.526150185486947 -0.241524481910325 -0.967966647773223 -0.124861084939511 0.398590992621570 0.319964612458210 0.807082090628273 0.646150704573603 -0.444471742168210 0.628842597799553
Pa DZVP-MOLOPT-GTH-q23
1
7 0 4 7 3 2 3 2 1
18.2985785 1.77682595363701E-02 4.97250560199387E-02 5.35170962100834E-02 1.01732735671268E-02 2.15049677799955E-02 8.73268136796697E-02 -2.04144735606303E-02 -3.45546145406186E-02 -3.55281659117862E-02 -3.21476717271464E-02 7.08374472357367E-04
9.1686871 -2.75483546222680E-02 -1.48820486353026E-01 -2.21959974122910E-01 -2.46028992645369E-02 -6.88959366122752E-02 -2.55379935093931E-01 6.93759383089824E-02 9.63024572217213E-02 2.26638057550551E-02 1.84824918937795E-02 -4.66926144596042E-03
4.0074891 -1.39439848137972E-01 1.09455712592552E-01 5.37370977316773E-01 -1.76684685629859E-02 1.40013728848555E-01 4.91161037752030E-01 -1.52574061731026E-01 -1.80362583781508E-01 -2.19843126075983E-01 -1.88303521845046E-01 8.63408805363246E-03
1.6986792 5.28361335720601E-01 3.92999432608169E-01 -5.62000356310638E-01 1.20118510529702E-01 -3.95922526409919E-01 7.16264682175079E-01 -1.99749046778770E-01 -1.91390155742950E-01 -4.60412171850064E-01 -4.40535295774201E-01 4.34505437630948E-02
0.6552132 -2.90416372671893E-01 -6.55635179202321E-01 -2.60903438621900E-01 1.12516542354679E-01 6.60748243647159E-01 1.00343747667431E-01 3.22807628144112E-01 -4.58005172942265E-01 -5.24769320167153E-01 -4.39499690251363E-01 2.28826554375246E-01
0.2496921 6.43320012949484E-02 -4.06656863225845E-01 -3.42138393275371E-01 -2.05543907578579E-01 6.09341726811313E-01 1.07557571992331E-01 8.62512895986316E-01 -1.88569970288379E-01 3.50192052402470E-01 -6.10937108830468E-01 7.59407736998979E-01
0.0629137 -7.82199417585402E-01 4.62302370726815E-01 -3.97653666030059E-01 -9.64179599583681E-01 -1.02697680489924E-01 3.88900189557845E-01 2.88891747753604E-01 8.21610363777698E-01 5.83006363867958E-01 -4.50212430810873E-01 6.07415422896202E-01
1
7 0 4 7 3 2 3 2 1
18.2985785 0.0177682595363701 0.0497250560199387 0.0535170962100834 0.0101732735671268 0.0215049677799955 0.0873268136796697 -0.0204144735606303 -0.0345546145406186 -0.0355281659117862 -0.0321476717271464 0.000708374472357367
9.1686871 -0.0275483546222680 -0.148820486353026 -0.221959974122910 -0.0246028992645369 -0.0688959366122752 -0.255379935093931 0.0693759383089824 0.0963024572217213 0.0226638057550551 0.0184824918937795 -0.00466926144596042
4.0074891 -0.139439848137972 0.109455712592552 0.537370977316773 -0.0176684685629859 0.140013728848555 0.491161037752030 -0.152574061731026 -0.180362583781508 -0.219843126075983 -0.188303521845046 0.00863408805363246
1.6986792 0.528361335720601 0.392999432608169 -0.562000356310638 0.120118510529702 -0.395922526409919 0.716264682175079 -0.199749046778770 -0.191390155742950 -0.460412171850064 -0.440535295774201 0.0434505437630948
0.6552132 -0.290416372671893 -0.655635179202321 -0.260903438621900 0.112516542354679 0.660748243647159 0.100343747667431 0.322807628144112 -0.458005172942265 -0.524769320167153 -0.439499690251363 0.228826554375246
0.2496921 0.0643320012949484 -0.406656863225845 -0.342138393275371 -0.205543907578579 0.609341726811313 0.107557571992331 0.862512895986316 -0.188569970288379 0.350192052402470 -0.610937108830468 0.759407736998979
0.0629137 -0.782199417585402 0.462302370726815 -0.397653666030059 -0.964179599583681 -0.102697680489924 0.388900189557845 0.288891747753604 0.821610363777698 0.583006363867958 -0.450212430810873 0.607415422896202
U DZVP-MOLOPT-GTH-q24
1
7 0 4 7 3 2 3 2 1
19.08978636 1.75347549178284E-02 4.44420080735720E-02 4.80239929694140E-02 8.68435139342888E-03 1.67268952122398E-02 7.80605144894831E-02 -2.09275629451207E-02 -3.10890038296303E-02 -3.55423417599900E-02 -3.04446500872110E-02 6.81178918943916E-04
8.83283639 -3.35654827919500E-02 -1.52640996761123E-01 -2.23452755146060E-01 -2.25772179201467E-02 -6.30087936688894E-02 -2.72621285211113E-01 8.49666578187524E-02 1.02601811433983E-01 3.10554252071395E-02 2.46593491025110E-02 -5.61419755291983E-03
4.24063536 -1.33681693664181E-01 1.16730324474419E-01 5.31789324103624E-01 -2.12665784912729E-02 1.31473914605043E-01 4.97951052758647E-01 -1.73180621064370E-01 -1.83991485698682E-01 -2.35834496156873E-01 -1.90774629067401E-01 9.62535858579351E-03
1.77880400 5.39200044116460E-01 3.94574804002898E-01 -5.66696275595357E-01 1.16590270695355E-01 -3.97332134906918E-01 7.00290823432483E-01 -2.16873357735680E-01 -1.71024251134266E-01 -4.90617050979162E-01 -4.38260236478327E-01 4.38658402084721E-02
0.70559429 -2.56900676457443E-01 -6.60083007937177E-01 -2.52785775845133E-01 1.57302803266213E-01 6.44634595782697E-01 9.65344757318968E-02 2.70356898911526E-01 -4.62241968352600E-01 -5.17787587133563E-01 -4.14714908360579E-01 2.20962483519958E-01
0.26534434 1.41145313785845E-02 -3.91991974420588E-01 -3.56973248917147E-01 -2.67283433732275E-01 6.25000948949216E-01 1.42995102593376E-01 8.71245382414339E-01 -2.16352583847370E-01 4.02599005012498E-01 -6.57792168469953E-01 8.00547808982269E-01
0.05869981 -7.89785559742940E-01 4.64804371798274E-01 -3.90496426873002E-01 -9.42965899079704E-01 -1.20049735436382E-01 3.89172453071599E-01 2.88367394469512E-01 8.15431237445428E-01 5.20825650282043E-01 -4.06594458511349E-01 5.55202615021217E-01
U DZVP-MOLOPT-GTH-q24
1
7 0 4 7 3 2 3 2 1
19.08978636 0.0175347549178284 0.0444420080735720 0.0480239929694140 0.00868435139342888 0.0167268952122398 0.0780605144894831 -0.0209275629451207 -0.0310890038296303 -0.0355423417599900 -0.0304446500872110 0.000681178918943916
8.83283639 -0.0335654827919500 -0.152640996761123 -0.223452755146060 -0.0225772179201467 -0.0630087936688894 -0.272621285211113 0.0849666578187524 0.102601811433983 0.0310554252071395 0.0246593491025110 -0.00561419755291983
4.24063536 -0.133681693664181 0.116730324474419 0.531789324103624 -0.0212665784912729 0.131473914605043 0.497951052758647 -0.173180621064370 -0.183991485698682 -0.235834496156873 -0.190774629067401 0.00962535858579351
1.77880400 0.539200044116460 0.394574804002898 -0.566696275595357 0.116590270695355 -0.397332134906918 0.700290823432483 -0.216873357735680 -0.171024251134266 -0.490617050979162 -0.438260236478327 0.0438658402084721
0.70559429 -0.256900676457443 -0.660083007937177 -0.252785775845133 0.157302803266213 0.644634595782697 0.0965344757318968 0.270356898911526 -0.462241968352600 -0.517787587133563 -0.414714908360579 0.220962483519958
0.26534434 0.0141145313785845 -0.391991974420588 -0.356973248917147 -0.267283433732275 0.625000948949216 0.142995102593376 0.871245382414339 -0.216352583847370 0.402599005012498 -0.657792168469953 0.800547808982269
0.05869981 -0.789785559742940 0.464804371798274 -0.390496426873002 -0.942965899079704 -0.120049735436382 0.389172453071599 0.288367394469512 0.815431237445428 0.520825650282043 -0.406594458511349 0.555202615021217
Np DZVP-MOLOPT-GTH-q25
1
7 0 4 7 3 2 3 2 1
20.22911409 3.14125810096807E-02 2.59459269191301E-02 -4.14761709658457E-02 7.84940237090555E-03 1.38888689656470E-02 6.87806166458933E-02 -1.94228679015142E-02 -3.11248582472546E-02 -3.72295564113010E-02 -3.06154352802809E-02 9.95676092028620E-04
8.49768170 -1.12470094209314E-01 -9.16543543564012E-02 1.63082508214258E-01 -2.10283656461176E-02 -6.17297308836176E-02 -2.85870633112056E-01 9.61682501307260E-02 1.22411807179445E-01 3.48354865710114E-02 2.71697410243953E-02 -9.93336316755721E-03
4.46822954 1.70551671081245E-02 1.82057644344438E-03 -1.18700851525530E-01 -2.85348312864004E-02 1.26483885204299E-01 5.05571872818620E-01 -1.86893700315703E-01 -2.12205894921308E-01 -2.53769514738437E-01 -1.95568132567222E-01 1.76657938182662E-02
1.85447574 4.18835174111796E-01 4.94539169808257E-01 -1.75235159882369E-01 1.24720233995677E-01 -3.90793349166959E-01 6.54815741711797E-01 -2.10315255413379E-01 -2.32803861620461E-01 -5.37286603194877E-01 -4.37231995869194E-01 4.16665420657119E-02
0.73883334 -2.44223113078021E-01 -6.93998060460381E-01 -4.49000650297103E-01 1.75166538001777E-01 6.32934732220040E-01 1.18793663434900E-01 2.44921214535170E-01 -3.38025525042207E-01 -4.49521944808422E-01 -4.37707879188941E-01 3.25682506912503E-01
0.27886581 -1.51697794953707E-01 -1.71711835066689E-01 8.41270913639801E-01 -2.58387929702531E-01 6.43359985353254E-01 1.05534532069026E-01 8.68767893221090E-01 -3.14020083734058E-01 4.51150106908785E-01 -6.55678453895649E-01 8.62827800624974E-01
0.06580050 -8.53224938635280E-01 4.85011052457417E-01 -1.32469752174248E-01 -9.41105298627473E-01 -1.12962288708204E-01 4.51565235362193E-01 3.10593954176173E-01 8.19724187924813E-01 4.88587955841477E-01 -3.83931458987939E-01 3.83811473364484E-01
1
7 0 4 7 3 2 3 2 1
20.22911409 0.0314125810096807 0.0259459269191301 -0.0414761709658457 0.00784940237090555 0.0138888689656470 0.0687806166458933 -0.0194228679015142 -0.0311248582472546 -0.0372295564113010 -0.0306154352802809 0.000995676092028620
8.49768170 -0.112470094209314 -0.0916543543564012 0.163082508214258 -0.0210283656461176 -0.0617297308836176 -0.285870633112056 0.0961682501307260 0.122411807179445 0.0348354865710114 0.0271697410243953 -0.00993336316755721
4.46822954 0.0170551671081245 0.00182057644344438 -0.118700851525530 -0.0285348312864004 0.126483885204299 0.505571872818620 -0.186893700315703 -0.212205894921308 -0.253769514738437 -0.195568132567222 0.0176657938182662
1.85447574 0.418835174111796 0.494539169808257 -0.175235159882369 0.124720233995677 -0.390793349166959 0.654815741711797 -0.210315255413379 -0.232803861620461 -0.537286603194877 -0.437231995869194 0.0416665420657119
0.73883334 -0.244223113078021 -0.693998060460381 -0.449000650297103 0.175166538001777 0.632934732220040 0.118793663434900 0.244921214535170 -0.338025525042207 -0.449521944808422 -0.437707879188941 0.325682506912503
0.27886581 -0.151697794953707 -0.171711835066689 0.841270913639801 -0.258387929702531 0.643359985353254 0.105534532069026 0.868767893221090 -0.314020083734058 0.451150106908785 -0.655678453895649 0.862827800624974
0.06580050 -0.853224938635280 0.485011052457417 -0.132469752174248 -0.941105298627473 -0.112962288708204 0.451565235362193 0.310593954176173 0.819724187924813 0.488587955841477 -0.383931458987939 0.383811473364484
Pu DZVP-MOLOPT-GTH-q26
1
7 0 4 7 3 2 3 2 1
19.81732743 3.54904266925247E-02 2.64517163666890E-02 -5.31559872242963E-02 1.00779058263681E-02 1.81906202748818E-02 7.22866800260669E-02 -2.17929001055640E-02 -3.26606714670637E-02 -3.91455016426979E-02 -3.02500304618192E-02 1.03475271435743E-03
8.64355568 -1.31055614022895E-01 -9.01652630751770E-02 2.22539345740206E-01 -2.72231311101340E-02 -7.33043661887036E-02 -2.97607462198840E-01 1.05414378717321E-01 1.27846732271596E-01 4.64419876472461E-02 3.37157662195776E-02 -9.76970121347839E-03
4.55911405 4.65298557075973E-02 -6.16857520052682E-03 -2.10308433124798E-01 -2.53367213278079E-02 1.24501950048401E-01 5.16455262515063E-01 -1.99879344643911E-01 -2.18859148140751E-01 -2.77477201158166E-01 -1.99369411029247E-01 1.63599717118008E-02
1.89370186 4.04433731427059E-01 4.99975540754821E-01 -1.58421332367195E-01 1.15652280834733E-01 -3.66282654532877E-01 6.39797969296662E-01 -2.15571742662057E-01 -2.15497794987785E-01 -5.60736431582366E-01 -4.25267385687947E-01 4.64614398123442E-02
0.76136275 -2.61766568783262E-01 -6.82358003825016E-01 -4.50788005256881E-01 2.28427070695121E-01 6.44367809278191E-01 1.06055299414428E-01 2.43528273001591E-01 -3.49447284084513E-01 -4.18399107820468E-01 -4.40331370731585E-01 3.08424808691477E-01
0.28090699 -1.62002068740976E-01 -1.71947083742106E-01 8.09797666604753E-01 -3.11651219236583E-01 6.46541275384043E-01 1.40172548714246E-01 8.73636078151800E-01 -2.88671673338181E-01 4.64868712303818E-01 -6.70730164962334E-01 8.84537148081220E-01
0.06008604 -8.49156509866798E-01 4.95962392093680E-01 -1.39074219413041E-01 -9.14239863689390E-01 -1.06800553579946E-01 4.46364071909701E-01 2.81858001155544E-01 8.26320233248221E-01 4.62310605020312E-01 -3.65481875255833E-01 3.46331256471518E-01
1
7 0 4 7 3 2 3 2 1
19.81732743 0.0354904266925247 0.0264517163666890 -0.0531559872242963 0.0100779058263681 0.0181906202748818 0.0722866800260669 -0.0217929001055640 -0.0326606714670637 -0.0391455016426979 -0.0302500304618192 0.00103475271435743
8.64355568 -0.131055614022895 -0.0901652630751770 0.222539345740206 -0.0272231311101340 -0.0733043661887036 -0.297607462198840 0.105414378717321 0.127846732271596 0.0464419876472461 0.0337157662195776 -0.00976970121347839
4.55911405 0.0465298557075973 -0.00616857520052682 -0.210308433124798 -0.0253367213278079 0.124501950048401 0.516455262515063 -0.199879344643911 -0.218859148140751 -0.277477201158166 -0.199369411029247 0.0163599717118008
1.89370186 0.404433731427059 0.499975540754821 -0.158421332367195 0.115652280834733 -0.366282654532877 0.639797969296662 -0.215571742662057 -0.215497794987785 -0.560736431582366 -0.425267385687947 0.0464614398123442
0.76136275 -0.261766568783262 -0.682358003825016 -0.450788005256881 0.228427070695121 0.644367809278191 0.106055299414428 0.243528273001591 -0.349447284084513 -0.418399107820468 -0.440331370731585 0.308424808691477
0.28090699 -0.162002068740976 -0.171947083742106 0.809797666604753 -0.311651219236583 0.646541275384043 0.140172548714246 0.873636078151800 -0.288671673338181 0.464868712303818 -0.670730164962334 0.884537148081220
0.06008604 -0.849156509866798 0.495962392093680 -0.139074219413041 -0.914239863689390 -0.106800553579946 0.446364071909701 0.281858001155544 0.826320233248221 0.462310605020312 -0.365481875255833 0.346331256471518
Am DZVP-MOLOPT-GTH-q27
1
7 0 4 7 3 2 3 2 1
19.99422642 3.28935795881491E-02 2.77545455368389E-02 -5.50935859305378E-02 6.35813942058598E-03 1.59731198290985E-02 7.16133147969511E-02 -1.99898575646710E-02 -3.30027617077066E-02 -3.86846634283326E-02 -3.03026141053354E-02 4.14381774135736E-04
8.59229808 -1.30861194603581E-01 -1.00822760357555E-01 2.65073371954381E-01 -1.64776913674775E-02 -6.71297499318700E-02 -3.27324668625207E-01 1.09492963657499E-01 1.42564904305905E-01 6.09509937250756E-02 4.37300564628040E-02 -5.90211484759571E-03
4.81578474 5.18573252063793E-02 7.58267646998245E-03 -2.43093842216639E-01 -1.96570435423691E-02 1.13753582871651E-01 5.27500006886922E-01 -1.92545539959808E-01 -2.27285042617556E-01 -2.88553155953421E-01 -2.09736250783759E-01 6.71680910755546E-03
1.97740171 3.78930619322116E-01 4.88720920492077E-01 -2.56432114714190E-01 6.83223281071729E-02 -3.62646515332248E-01 6.23301677004641E-01 -1.96357417086604E-01 -2.04185896551780E-01 -5.60101289134993E-01 -4.32837900026327E-01 5.29049940937889E-02
0.79654626 -2.62344768610136E-01 -7.07473804125383E-01 -4.84943955634211E-01 2.25503694840867E-01 6.15494148781904E-01 8.70076139504214E-02 2.32156688223915E-01 -3.57572917656511E-01 -4.05282996772470E-01 -4.30431035726195E-01 1.98273693199224E-01
0.29685965 -1.27742908065145E-01 -1.69944793448815E-01 7.41240219692381E-01 -2.76542891394251E-01 6.82168002814281E-01 1.28298469302517E-01 8.80204738984308E-01 -2.88685203735543E-01 4.62077302732237E-01 -6.66351875658125E-01 8.34478884275201E-01
0.06016917 -8.66240576025710E-01 4.69849342601279E-01 -1.31305199035852E-01 -9.31292560210764E-01 -8.12394742096725E-02 4.43777009904721E-01 2.88659948526248E-01 8.20998268289509E-01 4.69086723436966E-01 -3.69507499840922E-01 5.11325213232612E-01
1
7 0 4 7 3 2 3 2 1
19.99422642 0.0328935795881491 0.0277545455368389 -0.0550935859305378 0.00635813942058598 0.0159731198290985 0.0716133147969511 -0.0199898575646710 -0.0330027617077066 -0.0386846634283326 -0.0303026141053354 0.000414381774135736
8.59229808 -0.130861194603581 -0.100822760357555 0.265073371954381 -0.0164776913674775 -0.0671297499318700 -0.327324668625207 0.109492963657499 0.142564904305905 0.0609509937250756 0.0437300564628040 -0.00590211484759571
4.81578474 0.0518573252063793 0.00758267646998245 -0.243093842216639 -0.0196570435423691 0.113753582871651 0.527500006886922 -0.192545539959808 -0.227285042617556 -0.288553155953421 -0.209736250783759 0.00671680910755546
1.97740171 0.378930619322116 0.488720920492077 -0.256432114714190 0.0683223281071729 -0.362646515332248 0.623301677004641 -0.196357417086604 -0.204185896551780 -0.560101289134993 -0.432837900026327 0.0529049940937889
0.79654626 -0.262344768610136 -0.707473804125383 -0.484943955634211 0.225503694840867 0.615494148781904 0.0870076139504214 0.232156688223915 -0.357572917656511 -0.405282996772470 -0.430431035726195 0.198273693199224
0.29685965 -0.127742908065145 -0.169944793448815 0.741240219692381 -0.276542891394251 0.682168002814281 0.128298469302517 0.880204738984308 -0.288685203735543 0.462077302732237 -0.666351875658125 0.834478884275201
0.06016917 -0.866240576025710 0.469849342601279 -0.131305199035852 -0.931292560210764 -0.0812394742096725 0.443777009904721 0.288659948526248 0.820998268289509 0.469086723436966 -0.369507499840922 0.511325213232612
Cm DZVP-MOLOPT-GTH-q28
1
7 0 4 7 3 2 3 2 1
19.43201393 2.72791786034577E-02 3.79262221796328E-02 -2.89661879710410E-02 7.12486718919614E-04 8.16346803411158E-03 7.37918322568995E-02 -1.97994297546808E-02 -3.72572850311581E-02 -3.51076309546495E-02 -3.56226707551986E-02 5.13360577009831E-04
8.55013901 -1.02051269763255E-01 -1.74874391067013E-01 4.13512450712631E-02 1.34838119703906E-03 -3.89684344673879E-02 -3.60109602579856E-01 1.18104200145458E-01 1.75200448139244E-01 8.05514296945206E-02 7.58367338329708E-02 -6.01500659314539E-03
5.12233186 1.02643662316756E-02 1.29415991637090E-01 2.22666148374207E-01 -2.49435554476438E-02 9.65884524932793E-02 5.14043941128808E-01 -1.83598769990586E-01 -2.52479477818130E-01 -2.50637393288800E-01 -2.41620832837018E-01 6.66821305734013E-03
2.07516427 3.56230612298696E-01 3.85537339055802E-01 -7.37839787638054E-01 9.16895654351408E-02 -3.94640790018404E-01 6.04456908736506E-01 -2.10483831028768E-01 -1.85605483596512E-01 -4.83124131826607E-01 -4.95083740773401E-01 3.57752051319449E-02
0.83186888 -2.24766601844014E-01 -6.77862008009172E-01 -1.28504898825906E-01 2.97310391310703E-02 6.09369394069261E-01 7.71301894362506E-02 2.84080637450245E-01 -3.86925100285926E-01 -3.88581839480064E-01 -4.44199538791344E-01 1.55391509008765E-01
0.31048558 5.50837799968935E-02 -4.94195302428075E-01 -5.46704509806625E-01 -2.51909626870610E-01 6.52047318818365E-01 1.56115801816881E-01 8.78374706834098E-01 -2.16375040247212E-01 3.60989611726937E-01 -5.48459886711484E-01 5.82143766092989E-01
0.06597995 -8.99044787693213E-01 3.14431409815050E-01 -2.96755688347756E-01 -9.62614212478117E-01 -1.91956693545352E-01 4.52708849032155E-01 2.35379469883769E-01 8.20482921303209E-01 6.44004305891372E-01 -4.37458341212919E-01 7.97246097711392E-01
1
7 0 4 7 3 2 3 2 1
19.43201393 0.0272791786034577 0.0379262221796328 -0.0289661879710410 0.000712486718919614 0.00816346803411158 0.0737918322568995 -0.0197994297546808 -0.0372572850311581 -0.0351076309546495 -0.0356226707551986 0.000513360577009831
8.55013901 -0.102051269763255 -0.174874391067013 0.0413512450712631 0.00134838119703906 -0.0389684344673879 -0.360109602579856 0.118104200145458 0.175200448139244 0.0805514296945206 0.0758367338329708 -0.00601500659314539
5.12233186 0.0102643662316756 0.129415991637090 0.222666148374207 -0.0249435554476438 0.0965884524932793 0.514043941128808 -0.183598769990586 -0.252479477818130 -0.250637393288800 -0.241620832837018 0.00666821305734013
2.07516427 0.356230612298696 0.385537339055802 -0.737839787638054 0.0916895654351408 -0.394640790018404 0.604456908736506 -0.210483831028768 -0.185605483596512 -0.483124131826607 -0.495083740773401 0.0357752051319449
0.83186888 -0.224766601844014 -0.677862008009172 -0.128504898825906 0.0297310391310703 0.609369394069261 0.0771301894362506 0.284080637450245 -0.386925100285926 -0.388581839480064 -0.444199538791344 0.155391509008765
0.31048558 0.0550837799968935 -0.494195302428075 -0.546704509806625 -0.251909626870610 0.652047318818365 0.156115801816881 0.878374706834098 -0.216375040247212 0.360989611726937 -0.548459886711484 0.582143766092989
0.06597995 -0.899044787693213 0.314431409815050 -0.296755688347756 -0.962614212478117 -0.191956693545352 0.452708849032155 0.235379469883769 0.820482921303209 0.644004305891372 -0.437458341212919 0.797246097711392
BK DZVP-MOLOPT-GTH-q29
1
7 0 4 7 3 2 3 2 1
20.00066117 3.09090563543971E-02 3.69183270631417E-02 -3.74497087729883E-02 2.20401701160646E-03 1.49603804163800E-02 6.71117723667609E-02 -1.93264676823087E-02 -3.99121780827372E-02 -3.60624784505062E-02 -3.42561151928550E-02 4.50861533352702E-04
8.53718028 -1.26878928134969E-01 -2.02919995899008E-01 2.74005875720194E-02 -5.20112978284162E-03 -6.11950103782967E-02 -3.54233929782660E-01 1.24798158688049E-01 2.01787392677208E-01 8.19122172004398E-02 7.30581108375718E-02 -5.03667628450823E-03
5.18073285 4.27850473671113E-02 1.79600452337894E-01 2.70417021985619E-01 -1.25305329475392E-02 9.29944117715838E-02 5.21705730542523E-01 -1.98558972558068E-01 -3.00221266900230E-01 -2.80705334297701E-01 -2.56107313462548E-01 6.35633930400946E-03
2.09037305 3.36205690669514E-01 3.85990063326901E-01 -7.40395189137567E-01 4.11372964375617E-02 -3.46526394400285E-01 5.71300163337267E-01 -1.99236410053073E-01 -1.97124447331151E-01 -5.16160926683215E-01 -4.76893461708270E-01 1.95492065356273E-02
0.83584264 -1.47297913097115E-01 -7.24261060273833E-01 -1.28019928716775E-01 1.41505418687137E-01 6.45079686110609E-01 3.81087698243753E-03 2.88965777871656E-01 -4.47665937434492E-01 -3.59532464062202E-01 -4.33333873881253E-01 1.23933024821853E-01
0.30812937 3.11427695365755E-03 -4.07042989890445E-01 -5.48104700165550E-01 -2.92606977245881E-01 6.60186897691697E-01 1.73146995067143E-01 8.78388824614042E-01 -1.90454825120588E-01 3.79891210996721E-01 -5.70488163954267E-01 4.09473488091392E-01
0.05518679 -9.19986503808682E-01 2.93219681938637E-01 -2.44394068552587E-01 -9.44709570446420E-01 -1.23807567496677E-01 4.91384963553295E-01 2.23300126674922E-01 7.69428474526138E-01 6.10893914257182E-01 -4.32707418146252E-01 9.03617132417894E-01
1
7 0 4 7 3 2 3 2 1
20.00066117 0.0309090563543971 0.0369183270631417 -0.0374497087729883 0.00220401701160646 0.0149603804163800 0.0671117723667609 -0.0193264676823087 -0.0399121780827372 -0.0360624784505062 -0.0342561151928550 0.000450861533352702
8.53718028 -0.126878928134969 -0.202919995899008 0.0274005875720194 -0.00520112978284162 -0.0611950103782967 -0.354233929782660 0.124798158688049 0.201787392677208 0.0819122172004398 0.0730581108375718 -0.00503667628450823
5.18073285 0.0427850473671113 0.179600452337894 0.270417021985619 -0.0125305329475392 0.0929944117715838 0.521705730542523 -0.198558972558068 -0.300221266900230 -0.280705334297701 -0.256107313462548 0.00635633930400946
2.09037305 0.336205690669514 0.385990063326901 -0.740395189137567 0.0411372964375617 -0.346526394400285 0.571300163337267 -0.199236410053073 -0.197124447331151 -0.516160926683215 -0.476893461708270 0.0195492065356273
0.83584264 -0.147297913097115 -0.724261060273833 -0.128019928716775 0.141505418687137 0.645079686110609 0.00381087698243753 0.288965777871656 -0.447665937434492 -0.359532464062202 -0.433333873881253 0.123933024821853
0.30812937 0.00311427695365755 -0.407042989890445 -0.548104700165550 -0.292606977245881 0.660186897691697 0.173146995067143 0.878388824614042 -0.190454825120588 0.379891210996721 -0.570488163954267 0.409473488091392
0.05518679 -0.919986503808682 0.293219681938637 -0.244394068552587 -0.944709570446420 -0.123807567496677 0.491384963553295 0.223300126674922 0.769428474526138 0.610893914257182 -0.432707418146252 0.903617132417894
Cf DZVP-MOLOPT-GTH-q30
1
7 0 4 7 3 2 3 2 1
19.68592095 3.10118492965392E-02 4.11947441161378E-02 -4.35310493220403E-02 2.52428572210756E-03 1.60199396518332E-02 6.65576061152278E-02 -1.88328351343861E-02 -4.06916244149829E-02 -3.66623431332182E-02 -3.55873802412068E-02 5.24264235116744E-04
8.49437421 -1.40577804108964E-01 -2.34860358880151E-01 4.98528439895086E-02 -2.49093526376019E-03 -6.41519272253617E-02 -3.82545957887375E-01 1.34399421233737E-01 2.25844108646816E-01 1.05755793195102E-01 9.64180750414508E-02 -6.32360252817534E-03
5.43041459 6.41190393398083E-02 2.04090037987677E-01 2.71633367181954E-01 -2.34546275221270E-02 8.53637511174335E-02 5.26188847911997E-01 -1.98772837736216E-01 -3.14072169152312E-01 -2.92540477469758E-01 -2.72580189414521E-01 7.25477146167919E-03
2.16134401 3.14882374312953E-01 3.99804828903842E-01 -7.73910602329948E-01 6.47660242634473E-02 -3.27823600548397E-01 5.28519715734490E-01 -1.91128909512841E-01 -2.03389513009871E-01 -5.07170660155661E-01 -4.79083198388272E-01 2.48939634791112E-02
0.86555731 -1.65035752947952E-01 -7.10932000139941E-01 -2.23759984624782E-01 1.16551716871878E-01 6.30010375444455E-01 2.59456081443602E-02 2.88715053037177E-01 -3.76329454802308E-01 -3.42902848437516E-01 -4.30476926993746E-01 1.38251919786356E-01
0.31964405 4.37993652530554E-03 -3.71263187503930E-01 -4.75186789260490E-01 -2.52332957220931E-01 6.83885992856642E-01 1.66141000614658E-01 8.83963908245967E-01 -2.07201313445127E-01 3.92338525056645E-01 -5.64487845988895E-01 4.75275298538984E-01
0.06076609 -9.21280631372018E-01 3.13665900034887E-01 -2.16855757864057E-01 -9.58116089921449E-01 -1.27512682868378E-01 5.14533647993986E-01 2.01971893806581E-01 7.89160164990844E-01 6.10866346765402E-01 -4.26215332420732E-01 8.68497088852625E-01
1
7 0 4 7 3 2 3 2 1
19.68592095 0.0310118492965392 0.0411947441161378 -0.0435310493220403 0.00252428572210756 0.0160199396518332 0.0665576061152278 -0.0188328351343861 -0.0406916244149829 -0.0366623431332182 -0.0355873802412068 0.000524264235116744
8.49437421 -0.140577804108964 -0.234860358880151 0.0498528439895086 -0.00249093526376019 -0.0641519272253617 -0.382545957887375 0.134399421233737 0.225844108646816 0.105755793195102 0.0964180750414508 -0.00632360252817534
5.43041459 0.0641190393398083 0.204090037987677 0.271633367181954 -0.0234546275221270 0.0853637511174335 0.526188847911997 -0.198772837736216 -0.314072169152312 -0.292540477469758 -0.272580189414521 0.00725477146167919
2.16134401 0.314882374312953 0.399804828903842 -0.773910602329948 0.0647660242634473 -0.327823600548397 0.528519715734490 -0.191128909512841 -0.203389513009871 -0.507170660155661 -0.479083198388272 0.0248939634791112
0.86555731 -0.165035752947952 -0.710932000139941 -0.223759984624782 0.116551716871878 0.630010375444455 0.0259456081443602 0.288715053037177 -0.376329454802308 -0.342902848437516 -0.430476926993746 0.138251919786356
0.31964405 0.00437993652530554 -0.371263187503930 -0.475186789260490 -0.252332957220931 0.683885992856642 0.166141000614658 0.883963908245967 -0.207201313445127 0.392338525056645 -0.564487845988895 0.475275298538984
0.06076609 -0.921280631372018 0.313665900034887 -0.216855757864057 -0.958116089921449 -0.127512682868378 0.514533647993986 0.201971893806581 0.789160164990844 0.610866346765402 -0.426215332420732 0.868497088852625
Es DZVP-MOLOPT-GTH-q31
1
7 0 4 7 3 2 3 2 1
19.78341856 3.03477183516526E-02 5.04979325985288E-02 1.79772908370354E-02 6.18740748306082E-04 1.55851467892709E-02 6.10295293580039E-02 -1.72259070899064E-02 -3.49824873748819E-02 -3.40794206468821E-02 -3.77164578828277E-02 3.59025139213606E-04
8.28904745 -1.88869149820111E-01 -2.87603748961153E-01 -3.62872574561910E-02 9.09897142543187E-03 -6.81975484186872E-02 -4.30322971074283E-01 1.55588337525122E-01 2.38398629869912E-01 1.32990473671779E-01 1.38288544739167E-01 -5.93519188705183E-03
5.77067798 1.34076144155198E-01 2.19402281896615E-01 1.69807242554996E-01 -3.55239133792486E-02 8.21603956009273E-02 5.49049843514277E-01 -2.11078201017253E-01 -3.06819428222691E-01 -2.94969050846876E-01 -3.11643319831798E-01 5.38559004249389E-03
2.24618604 2.92510091421606E-01 4.22969123631070E-01 -6.39547711022601E-01 8.58250271417681E-02 -3.08703577619121E-01 4.66720883743668E-01 -1.81732473384087E-01 -1.76730205873753E-01 -4.54156033975735E-01 -4.98118628403896E-01 3.26293569023533E-02
0.90356566 -2.10539670485763E-01 -6.21967840584180E-01 4.37438094276526E-03 3.00314290931623E-02 5.84669667509946E-01 6.19588671207840E-02 2.75826866879839E-01 -3.03639788180740E-01 -3.25952574453366E-01 -4.22883125648338E-01 9.62660854381344E-02
0.33681866 7.30839539212490E-02 -4.28095204634851E-01 -7.11439058509924E-01 -1.52511288998988E-01 7.31647374140808E-01 1.70543552364501E-01 8.84660696945117E-01 -2.40207739981748E-01 3.29134758400455E-01 -5.01585597478717E-01 4.72122240583275E-01
0.07052727 -9.00111480347328E-01 3.42905675934046E-01 -2.33108576590332E-01 -9.83426337946932E-01 -1.26140667335167E-01 5.08811771344399E-01 1.98014719937564E-01 8.16500895490356E-01 6.87977407235695E-01 -4.51433019266140E-01 8.75616580374819E-01
1
7 0 4 7 3 2 3 2 1
19.78341856 0.0303477183516526 0.0504979325985288 0.0179772908370354 0.000618740748306082 0.0155851467892709 0.0610295293580039 -0.0172259070899064 -0.0349824873748819 -0.0340794206468821 -0.0377164578828277 0.000359025139213606
8.28904745 -0.188869149820111 -0.287603748961153 -0.0362872574561910 0.00909897142543187 -0.0681975484186872 -0.430322971074283 0.155588337525122 0.238398629869912 0.132990473671779 0.138288544739167 -0.00593519188705183
5.77067798 0.134076144155198 0.219402281896615 0.169807242554996 -0.0355239133792486 0.0821603956009273 0.549049843514277 -0.211078201017253 -0.306819428222691 -0.294969050846876 -0.311643319831798 0.00538559004249389
2.24618604 0.292510091421606 0.422969123631070 -0.639547711022601 0.0858250271417681 -0.308703577619121 0.466720883743668 -0.181732473384087 -0.176730205873753 -0.454156033975735 -0.498118628403896 0.0326293569023533
0.90356566 -0.210539670485763 -0.621967840584180 0.00437438094276526 0.0300314290931623 0.584669667509946 0.0619588671207840 0.275826866879839 -0.303639788180740 -0.325952574453366 -0.422883125648338 0.0962660854381344
0.33681866 0.0730839539212490 -0.428095204634851 -0.711439058509924 -0.152511288998988 0.731647374140808 0.170543552364501 0.884660696945117 -0.240207739981748 0.329134758400455 -0.501585597478717 0.472122240583275
0.07052727 -0.900111480347328 0.342905675934046 -0.233108576590332 -0.983426337946932 -0.126140667335167 0.508811771344399 0.198014719937564 0.816500895490356 0.687977407235695 -0.451433019266140 0.875616580374819
Fm DZVP-MOLOPT-GTH-q32
1
7 0 4 7 3 2 3 2 1
19.61795034 3.12197465094561E-02 5.03228783349586E-02 2.26107491728595E-02 -6.13842337701957E-05 1.65047436505241E-02 5.44470734687909E-02 -1.20980339118659E-02 -3.14631631115589E-02 -3.32062448465244E-02 -3.54630226221349E-02 6.41152295172876E-04
8.15644830 -2.44124005131922E-01 -3.44241019492110E-01 -3.82843386609378E-03 1.69578233367866E-02 -7.50293828270097E-02 -4.77236240688102E-01 1.49472543497197E-01 2.69175208646162E-01 1.87341242194421E-01 1.87275404853655E-01 -9.46170945664697E-03
6.12050418 1.93644371181684E-01 2.85490210507090E-01 1.33885327881610E-01 -4.26887406044899E-02 7.68079180787382E-02 5.70412076778753E-01 -1.89542904808508E-01 -3.26019644331986E-01 -3.40647274853102E-01 -3.43545939317500E-01 9.01798379641465E-03
2.31239140 2.79893699575297E-01 3.79574241859162E-01 -6.64126139711984E-01 9.30569437835005E-02 -2.87269813047133E-01 4.03136946453871E-01 -1.52036792974256E-01 -1.38185396393905E-01 -4.36559202516923E-01 -4.69845849526697E-01 3.16943102323233E-02
0.92487882 -1.96582454875499E-01 -5.96197168123486E-01 -4.15420179002372E-02 8.77542385537641E-03 5.89848691632794E-01 4.78166177201999E-02 3.00475349406269E-01 -2.74473710749880E-01 -3.10471946531814E-01 -3.92176810471616E-01 8.32094843014822E-02
0.34182633 7.12637896031872E-02 -3.90838529423892E-01 -6.98222805210686E-01 -1.61820765454625E-01 7.32150509579943E-01 1.68869659478332E-01 8.97468566966368E-01 -1.85330839301542E-01 3.18034570169569E-01 -4.93985897866703E-01 4.48489642871899E-01
0.07099458 -8.83100777216538E-01 3.81023153727019E-01 -2.26372396015425E-01 -9.81309093457698E-01 -1.47339525188641E-01 5.00588015248911E-01 1.50780081049576E-01 8.31557229697026E-01 6.77965547578187E-01 -4.76515103707671E-01 8.89245429341054E-01
1
7 0 4 7 3 2 3 2 1
19.61795034 0.0312197465094561 0.0503228783349586 0.0226107491728595 -0.0000613842337701957 0.0165047436505241 0.0544470734687909 -0.0120980339118659 -0.0314631631115589 -0.0332062448465244 -0.0354630226221349 0.000641152295172876
8.15644830 -0.244124005131922 -0.344241019492110 -0.00382843386609378 0.0169578233367866 -0.0750293828270097 -0.477236240688102 0.149472543497197 0.269175208646162 0.187341242194421 0.187275404853655 -0.00946170945664697
6.12050418 0.193644371181684 0.285490210507090 0.133885327881610 -0.0426887406044899 0.0768079180787382 0.570412076778753 -0.189542904808508 -0.326019644331986 -0.340647274853102 -0.343545939317500 0.00901798379641465
2.31239140 0.279893699575297 0.379574241859162 -0.664126139711984 0.0930569437835005 -0.287269813047133 0.403136946453871 -0.152036792974256 -0.138185396393905 -0.436559202516923 -0.469845849526697 0.0316943102323233
0.92487882 -0.196582454875499 -0.596197168123486 -0.0415420179002372 0.00877542385537641 0.589848691632794 0.0478166177201999 0.300475349406269 -0.274473710749880 -0.310471946531814 -0.392176810471616 0.0832094843014822
0.34182633 0.0712637896031872 -0.390838529423892 -0.698222805210686 -0.161820765454625 0.732150509579943 0.168869659478332 0.897468566966368 -0.185330839301542 0.318034570169569 -0.493985897866703 0.448489642871899
0.07099458 -0.883100777216538 0.381023153727019 -0.226372396015425 -0.981309093457698 -0.147339525188641 0.500588015248911 0.150780081049576 0.831557229697026 0.677965547578187 -0.476515103707671 0.889245429341054
Md DZVP-MOLOPT-GTH-q33
1
7 0 4 7 3 2 3 2 1
18.80163651 2.41995918797353E-02 4.85921928390107E-02 7.60225511748139E-02 -3.00410394616841E-04 1.96811069981525E-02 3.89478840170090E-02 -6.64534535868822E-03 -2.31391183893513E-02 -2.70988665193124E-02 -3.11559604350888E-02 -1.15643860938343E-03
7.97770820 -3.39269386820882E-01 -4.61692516000137E-01 -7.36945995240575E-02 4.78256032433555E-02 -1.17532967266509E-01 -5.42438673868809E-01 1.65479863962637E-01 3.15272054291284E-01 3.07284162822593E-01 3.27864973311776E-01 1.29167325569867E-02
6.76943794 2.93084278846485E-01 4.01760328445367E-01 1.60437660721712E-01 -7.61204339782952E-02 1.04322413545243E-01 5.83770254792234E-01 -1.88065161524934E-01 -3.44271111606146E-01 -4.10738887001641E-01 -4.39812705949658E-01 -1.68747589554301E-02
2.41595754 2.42311999835904E-01 3.08142106752673E-01 -7.10240270546977E-01 9.63143722800703E-02 -2.57293539293148E-01 2.64766879612906E-01 -1.13171017917791E-01 -6.25440953360286E-02 -3.23230997324299E-01 -3.88031201783667E-01 3.30205787832948E-02
0.96649740 -1.32705508447891E-01 -4.72054174628178E-01 4.84032107824677E-03 6.64948997024918E-03 5.56489599678719E-01 2.67287987191899E-02 2.82179304481958E-01 -2.24315213445217E-01 -2.41876659154797E-01 -3.13024863134876E-01 5.92992185438434E-02
0.35735223 9.88718683930933E-02 -3.17819345310054E-01 -6.49046838706107E-01 -1.59723356697741E-01 7.57448241740588E-01 1.67277677578687E-01 9.08932331237304E-01 -1.91681168063163E-01 2.98711794072922E-01 -4.39971110227283E-01 3.92660681362348E-01
0.07092679 -8.43985050113829E-01 4.51964179953293E-01 -1.93191524883550E-01 -9.78307761524766E-01 -1.59081774054947E-01 5.14449109635550E-01 1.36429201733432E-01 8.31008282547263E-01 6.95646698851529E-01 -5.05936055996173E-01 9.16928512234707E-01
1
7 0 4 7 3 2 3 2 1
18.80163651 0.0241995918797353 0.0485921928390107 0.0760225511748139 -0.000300410394616841 0.0196811069981525 0.0389478840170090 -0.00664534535868822 -0.0231391183893513 -0.0270988665193124 -0.0311559604350888 -0.00115643860938343
7.97770820 -0.339269386820882 -0.461692516000137 -0.0736945995240575 0.0478256032433555 -0.117532967266509 -0.542438673868809 0.165479863962637 0.315272054291284 0.307284162822593 0.327864973311776 0.0129167325569867
6.76943794 0.293084278846485 0.401760328445367 0.160437660721712 -0.0761204339782952 0.104322413545243 0.583770254792234 -0.188065161524934 -0.344271111606146 -0.410738887001641 -0.439812705949658 -0.0168747589554301
2.41595754 0.242311999835904 0.308142106752673 -0.710240270546977 0.0963143722800703 -0.257293539293148 0.264766879612906 -0.113171017917791 -0.0625440953360286 -0.323230997324299 -0.388031201783667 0.0330205787832948
0.96649740 -0.132705508447891 -0.472054174628178 0.00484032107824677 0.00664948997024918 0.556489599678719 0.0267287987191899 0.282179304481958 -0.224315213445217 -0.241876659154797 -0.313024863134876 0.0592992185438434
0.35735223 0.0988718683930933 -0.317819345310054 -0.649046838706107 -0.159723356697741 0.757448241740588 0.167277677578687 0.908932331237304 -0.191681168063163 0.298711794072922 -0.439971110227283 0.392660681362348
0.07092679 -0.843985050113829 0.451964179953293 -0.193191524883550 -0.978307761524766 -0.159081774054947 0.514449109635550 0.136429201733432 0.831008282547263 0.695646698851529 -0.505936055996173 0.916928512234707
No DZVP-MOLOPT-GTH-q34
1
7 0 4 7 3 2 3 2 1
18.74582176 -9.51370158371805E-03 1.14770668842098E-02 4.23284877376071E-02 3.76698675258784E-03 1.76555574220461E-02 1.07914259518646E-02 2.29320492928202E-03 -3.46304386211774E-03 -6.18369697548255E-03 -1.02544601954780E-02 -1.01115607669966E-04
7.59490086 -4.15772443750467E-01 -5.40571000914086E-01 -1.85904625920710E-01 3.86532902659781E-02 -2.14694237700731E-01 -6.35826304950546E-01 1.69193442071687E-01 2.38876773238766E-01 4.27506072292498E-01 5.20954833931809E-01 3.84518248882507E-02
7.33543188 4.11347391574730E-01 5.04857375326719E-01 2.37316331608297E-01 -6.22961824597362E-02 1.87538761119216E-01 6.41919543059761E-01 -1.78226276586075E-01 -2.49518088374926E-01 -4.51953046358552E-01 -5.54828904994938E-01 -4.27057178706229E-02
2.47313297 2.00667823348614E-01 2.19396962569632E-01 -7.65854866571852E-01 6.18108303619590E-02 -2.26457490801999E-01 8.51626207858407E-02 -9.99307470399681E-02 1.19152429165771E-01 -4.78723005797404E-02 -1.41450644863532E-01 3.73906573445173E-02
0.98774259 1.61739716242718E-01 -2.77811943263956E-01 2.59961820297968E-02 5.10305675857629E-02 5.39197864255618E-01 2.13228218744623E-02 2.63290041894099E-01 -1.71446780232683E-01 -5.39692182240289E-02 -9.60509986963579E-02 -1.43771220961229E-02
0.36552780 2.65532743187611E-01 -8.76866996090183E-02 -5.41353931113155E-01 -1.29235905324700E-01 7.51907468802849E-01 2.10366720247020E-01 9.23691995445306E-01 -1.12890391359813E-01 2.84219822514528E-01 -2.82934572742904E-01 2.53658894552470E-01
0.06093574 -7.21734812172812E-01 5.65479301293598E-01 -1.64484561815165E-01 -9.85639032207079E-01 -1.05079517834942E-01 3.62748209640679E-01 8.41962700543081E-02 9.07926802015635E-01 7.25915575492965E-01 -5.58014105104175E-01 9.64753891372069E-01
1
7 0 4 7 3 2 3 2 1
18.74582176 -0.00951370158371805 0.0114770668842098 0.0423284877376071 0.00376698675258784 0.0176555574220461 0.0107914259518646 0.00229320492928202 -0.00346304386211774 -0.00618369697548255 -0.0102544601954780 -0.000101115607669966
7.59490086 -0.415772443750467 -0.540571000914086 -0.185904625920710 0.0386532902659781 -0.214694237700731 -0.635826304950546 0.169193442071687 0.238876773238766 0.427506072292498 0.520954833931809 0.0384518248882507
7.33543188 0.411347391574730 0.504857375326719 0.237316331608297 -0.0622961824597362 0.187538761119216 0.641919543059761 -0.178226276586075 -0.249518088374926 -0.451953046358552 -0.554828904994938 -0.0427057178706229
2.47313297 0.200667823348614 0.219396962569632 -0.765854866571852 0.0618108303619590 -0.226457490801999 0.0851626207858407 -0.0999307470399681 0.119152429165771 -0.0478723005797404 -0.141450644863532 0.0373906573445173
0.98774259 0.161739716242718 -0.277811943263956 0.0259961820297968 0.0510305675857629 0.539197864255618 0.0213228218744623 0.263290041894099 -0.171446780232683 -0.0539692182240289 -0.0960509986963579 -0.0143771220961229
0.36552780 0.265532743187611 -0.0876866996090183 -0.541353931113155 -0.129235905324700 0.751907468802849 0.210366720247020 0.923691995445306 -0.112890391359813 0.284219822514528 -0.282934572742904 0.253658894552470
0.06093574 -0.721734812172812 0.565479301293598 -0.164484561815165 -0.985639032207079 -0.105079517834942 0.362748209640679 0.0841962700543081 0.907926802015635 0.725915575492965 -0.558014105104175 0.964753891372069
Lr DZVP-MOLOPT-GTH-q35
1
7 0 4 7 3 2 3 2 1
18.47690265 -3.07387898720935E-02 8.08115828520572E-04 7.32471894192942E-02 2.14921852913981E-03 1.26374976728622E-03 6.37813967868471E-03 -5.92789703351736E-04 5.42611337569728E-03 -1.03443163441460E-03 -4.74003850012845E-03 1.34099232012335E-03
7.79575737 -4.11995907117589E-01 -5.46260900263978E-01 -1.88875862780971E-01 4.05274100731048E-02 -1.57056865656885E-01 -6.44037664577270E-01 1.66131090755254E-01 2.35819760236292E-01 4.47976523784051E-01 5.37047921105052E-01 4.15865718061940E-02
7.70433163 4.04146244685150E-01 5.14881676416815E-01 2.61839955570748E-01 -5.67556789314288E-02 1.99372231055952E-01 6.38412665658917E-01 -1.59264295469369E-01 -2.62646079057763E-01 -4.54383863003102E-01 -5.48536778408650E-01 -5.12204939969484E-02
2.61859759 1.95285881875678E-01 1.95583338136391E-01 -7.56656964639215E-01 5.68362903446542E-02 -3.80006381162146E-01 5.38633943435225E-02 -8.72634910583517E-02 1.36438405907735E-01 2.85896851006599E-02 -8.28799352169287E-02 4.73192517460492E-02
1.07550482 1.87215699500752E-01 -2.07965830854124E-01 4.57856072907080E-02 2.69883497348361E-02 5.47339655771320E-01 3.60208834396420E-03 2.45900102358498E-01 -1.65560663785498E-01 -1.89230658417685E-02 -3.02811949957544E-02 -1.43082752328887E-02
0.40701809 3.09813309524259E-01 -4.37600577337377E-02 -5.34035933614557E-01 -1.09501201038802E-01 6.93749059705379E-01 1.82708289248384E-01 9.30701560062289E-01 -1.39671210719966E-01 2.90381328621921E-01 -2.56149728086910E-01 2.71457270859943E-01
0.07126367 -7.04847310886942E-01 5.94203385609277E-01 -1.74871761597021E-01 -9.89536484850873E-01 -1.01533004606478E-01 3.75908918510396E-01 1.12906254740354E-01 8.99912671334055E-01 7.12288214562540E-01 -5.80745854547312E-01 9.58912056213207E-01
1
7 0 4 7 3 2 3 2 1
18.47690265 -0.0307387898720935 0.000808115828520572 0.0732471894192942 0.00214921852913981 0.00126374976728622 0.00637813967868471 -0.000592789703351736 0.00542611337569728 -0.00103443163441460 -0.00474003850012845 0.00134099232012335
7.79575737 -0.411995907117589 -0.546260900263978 -0.188875862780971 0.0405274100731048 -0.157056865656885 -0.644037664577270 0.166131090755254 0.235819760236292 0.447976523784051 0.537047921105052 0.0415865718061940
7.70433163 0.404146244685150 0.514881676416815 0.261839955570748 -0.0567556789314288 0.199372231055952 0.638412665658917 -0.159264295469369 -0.262646079057763 -0.454383863003102 -0.548536778408650 -0.0512204939969484
2.61859759 0.195285881875678 0.195583338136391 -0.756656964639215 0.0568362903446542 -0.380006381162146 0.0538633943435225 -0.0872634910583517 0.136438405907735 0.0285896851006599 -0.0828799352169287 0.0473192517460492
1.07550482 0.187215699500752 -0.207965830854124 0.0457856072907080 0.0269883497348361 0.547339655771320 0.00360208834396420 0.245900102358498 -0.165560663785498 -0.0189230658417685 -0.0302811949957544 -0.0143082752328887
0.40701809 0.309813309524259 -0.0437600577337377 -0.534035933614557 -0.109501201038802 0.693749059705379 0.182708289248384 0.930701560062289 -0.139671210719966 0.290381328621921 -0.256149728086910 0.271457270859943
0.07126367 -0.704847310886942 0.594203385609277 -0.174871761597021 -0.989536484850873 -0.101533004606478 0.375908918510396 0.112906254740354 0.899912671334055 0.712288214562540 -0.580745854547312 0.958912056213207