************************************************************************* * * * This file is a part of Molcas distribution * * * * You may redistribute this file * * You may include this file in any package as it is * * without any modifications * * * * Any derivatives, (e.g. extraction of an individual * * basis set, transformation to different format, etc.) * * are allowed if the modified data contains * * i) a reference to the original file * * ii) an indication that the file has been modified * * * * (C) 2019 Patrick Zobel * * (C) 2019 Per-Olof Widmark * * (C) 2019 Valera Veryazov * * * * Command to verify the checksum (also available at * * www.molcas.org/basis_set.html) * *md5 grep -v '^\*md5' ANO-R-2 | md5sum * *md5 e0a9523e4636d37ec8b715c00388f848 * * * ************************************************************************* #Hamiltonian RH_ #Nucleus GN_ #Contraction ANO #AllElectron YES #Keyword FINITE;RX2C /H.ano-r.Zobel.7s4p2d.3s2p1d J. P. Zobel, P.-O. Widmark, V. Veryazov, The ANO-R Basis Set, JCTC 2020, 16, 278-294, https://doi.org/10.1021/acs.jctc.9b00873 comment line 1 2 7 3 107.20423474 16.04351239 3.61654671 0.93543804 0.30477121 0.10685424 0.03746361 0.0007959672 -0.0036160841 0.0004884378 0.0058692523 -0.0260767933 0.0021647950 0.0321526568 -0.1438519715 0.0828337786 0.1285022287 -0.5279326925 0.9103092023 0.2757362499 -0.5229144745 -0.6006636330 0.4281655102 0.4597446586 -1.3051985878 0.2987378698 0.5084217924 1.4372672127 4 2 1.93253233 1.05320343 0.50662208 0.21338213 0.1593849694 -0.4292148721 0.0996983007 -0.1071337009 0.5090260709 -0.7271009103 0.3637470263 1.2548794878 2 1 0.79635354 0.31879429 0.5018714546 0.5817895775 /He.ano-r.Zobel.8s4p2d.3s2p1d J. P. Zobel, P.-O. Widmark, V. Veryazov, The ANO-R Basis Set, JCTC 2020, 16, 278-294, https://doi.org/10.1021/acs.jctc.9b00873 comment line 2 2 8 3 532.15974499 80.00496238 18.02248870 5.06497567 1.59338361 0.53030904 0.18170023 0.06225610 0.0010481741 -0.0003405273 0.0011140387 0.0079692238 -0.0024043062 0.0085685672 0.0404912788 -0.0139864199 0.0484619920 0.1478079051 -0.0466678195 0.2361534643 0.3752505203 -0.1670247792 0.7201528487 0.4505841000 -0.1482084039 -0.2493577575 0.1272443051 -0.3131398711 -1.5349087083 0.0208939989 1.2609702529 1.0843339852 4 2 4.09452306 1.74477611 0.88610328 0.36143462 0.1548238845 -0.4529804387 0.2376952152 -0.0728498740 0.5069630977 -0.6162093064 0.2353799198 1.2322944781 2 1 1.43530328 0.57754718 0.8124766212 0.2446978907 /Li.ano-r.Zobel.11s5p.4s2p J. P. Zobel, P.-O. Widmark, V. Veryazov, The ANO-R Basis Set, JCTC 2020, 16, 278-294, https://doi.org/10.1021/acs.jctc.9b00873 comment line 3 1 11 4 2088.61150300 329.76830147 71.38725957 19.99582902 6.64708503 2.38700521 0.85412959 0.29066495 0.09486648 0.03230800 0.01100290 0.0005072796 -0.0000806022 0.0007934098 -0.0009096239 0.0036914202 -0.0005863270 0.0057801384 -0.0094128576 0.0200276302 -0.0032119982 0.0348417174 -0.0462722243 0.0751639113 -0.0122829062 0.1772417584 -0.5341637766 0.1998349965 -0.0346580467 0.6516204230 -0.6913619354 0.3931512955 -0.0746269851 0.2933879205 1.7542038195 0.4010195669 -0.1244596017 -0.9098854414 -0.4156701298 0.0732599118 -0.1038009867 -0.2850048543 -0.8189080664 -0.0049212146 0.4659967407 0.1431237081 0.0576644056 0.0021434204 0.6596159902 0.1855405030 0.3621117021 -0.0005565768 0.0170472998 0.0068040095 0.0069722454 5 2 5.56032683 2.56300962 1.09000363 0.40537766 0.11844697 0.0111924762 -0.3985637665 -0.0133459242 -0.3452474296 0.0787405253 -0.3888881990 -0.0100779085 -0.0036151051 0.9838392498 0.2198741939 /Be.ano-r.Zobel.11s7p3d.4s3p1d J. P. Zobel, P.-O. Widmark, V. Veryazov, The ANO-R Basis Set, JCTC 2020, 16, 278-294, https://doi.org/10.1021/acs.jctc.9b00873 comment line 4 2 11 4 3691.66806090 574.05640852 124.00283202 34.69632525 11.53183174 4.16574637 1.51489133 0.52752984 0.17434522 0.05729263 0.01882728 0.0005536332 -0.0001087880 0.0001512460 -0.0008568866 0.0039468251 -0.0007720780 0.0010404233 -0.0062098862 0.0212800719 -0.0042335941 0.0061332158 -0.0370301686 0.0800167110 -0.0160829900 0.0239213482 -0.2006040710 0.2130530927 -0.0463711968 0.0830034553 -0.7099993574 0.4111186753 -0.1011559708 0.1049004816 -0.1460283499 0.3775784735 -0.1713889486 0.2077539225 1.0343336152 0.0524724933 -0.0119184844 -0.1978251980 0.2921398965 -0.0018805578 0.6601079189 -1.3872210852 -0.8984472831 0.0005102689 0.4572107147 1.3418690309 0.3400506307 -0.0001184885 -0.0078581331 0.1791830000 0.1345275753 7 3 21.12969131 8.89027185 3.48780524 1.28729033 0.50437998 0.22167796 0.09053350 0.0019194427 -0.0933408260 0.0535251359 0.0030412539 -0.2984412811 0.1479038907 0.0204613906 -0.5194332246 0.2088302920 0.0476083061 -0.2051086500 -0.0055668862 0.1889290451 -0.0345932484 -0.3083323762 0.2750553945 -0.0157896847 -1.1188198441 0.6220399470 0.2847290581 1.3137326276 3 1 0.73233854 0.33641238 0.14089237 0.0991773901 0.2665875472 0.7371175044 /B.ano-r.Zobel.12s7p3d2f.4s4p2d1f J. P. Zobel, P.-O. Widmark, V. Veryazov, The ANO-R Basis Set, JCTC 2020, 16, 278-294, https://doi.org/10.1021/acs.jctc.9b00873 comment line 5 3 12 4 10431.23000000 1617.92600000 353.05470000 98.16592000 32.09312000 11.57684000 4.38897500 1.68751700 0.64207900 0.23808300 0.08534735 0.03059509 0.0003066844 -0.0000655622 0.0000713477 -0.0001135445 0.0019706819 -0.0004214247 0.0004669829 -0.0007042945 0.0104980176 -0.0022578894 0.0024366132 -0.0040055973 0.0417376481 -0.0090937060 0.0102437303 -0.0152409250 0.1289261868 -0.0292913335 0.0316844319 -0.0577026589 0.2962317365 -0.0737459288 0.0878924912 -0.1338208906 0.4362268503 -0.1442557855 0.1613041293 -0.3185678663 0.2320491984 -0.1535635669 0.2444053212 -0.2107529937 0.0058163413 0.1733690678 -0.7675066554 2.4808876938 0.0042635320 0.6758733862 -0.8037339703 -2.8117874918 -0.0018811218 0.3140135917 1.2931917870 0.8007876197 0.0005746109 -0.0074283514 0.1188894965 0.5056176642 7 4 22.49443000 5.10440400 1.49099900 0.50520210 0.17982510 0.06419857 0.02291925 0.0051462119 -0.0050254342 0.0181583785 -0.0196582163 0.0333676216 -0.0179774839 0.0708796969 -0.2753979593 0.1329009548 -0.1089614282 0.6943496933 -0.8964621232 0.3591675600 -0.7216900903 0.1913149233 1.6172736046 0.4905123217 0.1577337492 -1.2852536127 -1.1070565295 0.2050791993 0.7729512010 0.8156682300 -0.0402236805 -0.0103381417 0.0831239945 0.1865545465 0.6826784496 3 2 0.67550972 0.30774984 0.12377580 0.3673218965 -0.8708652065 0.4338143627 0.0470550450 0.3583217393 0.8504347944 2 1 0.52808868 0.22381744 0.7988502783 0.2702873654 /C.ano-r.Zobel.12s7p3d2f.4s4p2d1f J. P. Zobel, P.-O. Widmark, V. Veryazov, The ANO-R Basis Set, JCTC 2020, 16, 278-294, https://doi.org/10.1021/acs.jctc.9b00873 comment line 6 3 12 4 15566.69000000 2405.49600000 525.67290000 146.49690000 47.97475000 17.33014000 6.58396100 2.53985700 0.96973270 0.35953110 0.12744200 0.04517401 0.0003189872 -0.0000707180 0.0000795849 -0.0001253226 0.0019590813 -0.0004342985 0.0004976366 -0.0007232738 0.0102385738 -0.0022847848 0.0025477780 -0.0042118382 0.0405238695 -0.0091545899 0.0106702450 -0.0149456620 0.1258839645 -0.0297361058 0.0332187925 -0.0613103592 0.2933115901 -0.0760753928 0.0938422339 -0.1298691150 0.4369257167 -0.1509354847 0.1764788245 -0.4059601178 0.2362314237 -0.1515213903 0.2487758240 0.0098309945 0.0079326342 0.1868849319 -0.8567188161 2.2413945003 0.0034392481 0.6646021627 -0.6798843111 -2.7044613328 -0.0020754636 0.3158364657 1.2410693115 0.8005518469 0.0005419770 -0.0073833364 0.1104252684 0.5018633017 7 4 34.79377000 7.96239500 2.37594400 0.81293870 0.28812230 0.10029750 0.03491430 0.0055910270 -0.0067973219 0.0157945446 -0.0210425872 0.0375157776 -0.0437073439 0.0790559622 -0.2071634906 0.1480134382 -0.2013324537 0.5950796320 -0.8934591594 0.3688832987 -0.5748167603 0.2205642327 1.3239321517 0.4813700216 0.1062910032 -1.1629492997 -0.4725535806 0.1940050552 0.7901776396 0.5660062719 -0.6658084551 -0.0141156477 0.0842390253 0.4300019258 0.9389643079 3 2 1.03157817 0.46411596 0.18218655 0.3976666407 -1.0154168165 0.4340023798 0.3266204131 0.3318497793 0.6996104129 2 1 0.75441471 0.31034620 0.7812501773 0.2967175540 /N.ano-r.Zobel.13s8p4d3f.4s4p2d1f J. P. Zobel, P.-O. Widmark, V. Veryazov, The ANO-R Basis Set, JCTC 2020, 16, 278-294, https://doi.org/10.1021/acs.jctc.9b00873 comment line 7 3 13 4 45831.05000000 6803.94200000 1441.54300000 394.11230000 128.27310000 46.66854000 18.09257000 7.21535200 2.88655900 1.13830700 0.43702200 0.16175280 0.05986878 0.0001578820 -0.0000363109 0.0000115498 -0.0000448889 0.0008911159 -0.0002053721 0.0000631354 -0.0002559357 0.0045553868 -0.0010499427 0.0003420316 -0.0012924119 0.0184020951 -0.0042907952 0.0012837890 -0.0053971941 0.0609841213 -0.0144694657 0.0048757713 -0.0178830949 0.1633385951 -0.0412070835 0.0118603482 -0.0538637361 0.3350192053 -0.0954241730 0.0343819449 -0.1220359439 0.4092201761 -0.1675980653 0.0438711175 -0.2580501271 0.1592095494 -0.1051411850 0.0671018001 -0.0960136756 0.0011237650 0.2908298564 -0.1998866278 1.2954415985 0.0036104375 0.6379786434 -0.1016308355 0.1584137251 -0.0012273272 0.2327506567 -0.8034441017 -2.0601633088 0.0005036816 0.0056985008 1.5617621381 1.1734217634 8 4 87.70229000 20.52640000 6.32223800 2.25564100 0.85611830 0.32715340 0.12125640 0.04494256 0.0023374202 -0.0024114988 0.0051956264 -0.0108956990 0.0174254214 -0.0198750164 0.0459023038 -0.0535112706 0.0756311285 -0.0756566537 0.1961902769 -0.5639495363 0.2223630326 -0.3189047128 0.7873422308 -0.3721573552 0.4123022954 -0.4864584522 -0.4759184325 1.7728062266 0.3933480030 0.3814781701 -0.8958252032 -1.8210310509 0.1103029751 0.6824018351 0.8941010866 0.6280112192 -0.0028943696 0.0228726935 0.1178109640 0.3582749880 4 2 2.37607713 1.18915725 0.54288641 0.21898562 0.1730887902 -0.4187720221 0.3110481500 -0.5526252856 0.5057232195 0.3633385217 0.1875027648 0.6445432304 3 1 1.53069823 0.75044444 0.32342721 0.5422775591 0.3958890274 0.2114640343 /O.ano-r.Zobel.13s8p4d3f.4s4p2d1f J. P. Zobel, P.-O. Widmark, V. Veryazov, The ANO-R Basis Set, JCTC 2020, 16, 278-294, https://doi.org/10.1021/acs.jctc.9b00873 comment line 8 3 13 4 60090.63000000 9178.64300000 1956.07500000 532.33530000 172.04650000 62.28191000 24.11402000 9.63524800 3.86729700 1.52812000 0.58555830 0.21504120 0.07897200 0.0001692081 -0.0000395897 0.0000125071 -0.0000493138 0.0008891879 -0.0002084833 0.0000635004 -0.0002616399 0.0044485389 -0.0010430918 0.0003382904 -0.0012940482 0.0179738557 -0.0042636830 0.0012608655 -0.0053976104 0.0600476428 -0.0144962724 0.0048739193 -0.0180551425 0.1620707499 -0.0416420553 0.0117999479 -0.0546545545 0.3339289709 -0.0970746371 0.0350558932 -0.1253836904 0.4092140945 -0.1700226740 0.0431547110 -0.2655132982 0.1618795818 -0.1020310048 0.0686575271 -0.0863057573 0.0022027536 0.2917777597 -0.2069936760 1.3025724632 0.0034704047 0.6302910866 -0.0765718142 0.1258597737 -0.0012142930 0.2386680568 -0.8292339701 -2.0057236989 0.0005534896 0.0075406479 1.5687412119 1.1372529664 8 4 113.11180000 26.41491000 8.17643800 2.92841600 1.10453300 0.41297850 0.14779610 0.05289305 0.0025494846 -0.0026630700 0.0053232057 -0.0112898559 0.0190898373 -0.0212035935 0.0462694043 -0.0560743425 0.0827611559 -0.0872809032 0.2064478125 -0.5679396015 0.2348713494 -0.3241830901 0.7461414937 -0.3559825914 0.4160688706 -0.4488528421 -0.4557194537 1.7438247134 0.3827214973 0.3930914267 -0.8913484286 -1.7932938169 0.1043982782 0.6675097555 0.9101315452 0.6661116827 -0.0015088188 0.0238835115 0.0976906024 0.2973418495 4 2 2.91881374 1.47086227 0.67466607 0.27128932 0.2189008976 -0.5840117450 0.3084606274 -0.3749425939 0.4968855570 0.4232434086 0.1543978747 0.5661997036 3 1 2.21897757 1.07062169 0.43980442 0.4559426055 0.4472676941 0.2648932271 /F.ano-r.Zobel.13s8p4d3f.4s4p2d1f J. P. Zobel, P.-O. Widmark, V. Veryazov, The ANO-R Basis Set, JCTC 2020, 16, 278-294, https://doi.org/10.1021/acs.jctc.9b00873 comment line 9 3 13 4 78598.25000000 11937.49000000 2534.68900000 687.76570000 221.68030000 80.05927000 30.94328000 12.35365000 4.95814100 1.95911800 0.74943210 0.27347630 0.09979460 0.0001779897 -0.0000423233 0.0000125638 -0.0000547600 0.0009040161 -0.0002154120 0.0000614506 -0.0002816063 0.0044300521 -0.0010557648 0.0003230101 -0.0013571120 0.0177638489 -0.0042829768 0.0011799849 -0.0056640367 0.0594208837 -0.0145819683 0.0046474125 -0.0187591417 0.1612139459 -0.0421353609 0.0110447113 -0.0579976392 0.3340973082 -0.0989893740 0.0341038008 -0.1320795623 0.4098093849 -0.1730051302 0.0395424101 -0.2894426397 0.1622098619 -0.0985334871 0.0675803879 -0.0501468581 0.0027404559 0.2991616902 -0.2063419561 1.3634365319 0.0035658205 0.6232692731 -0.0316718622 -0.0342985186 -0.0010746772 0.2413501844 -0.8877975388 -1.8358965678 0.0004480523 0.0038923673 1.5933304658 1.0447121368 8 4 143.19590000 33.45599000 10.39699000 3.73308500 1.40412900 0.51938790 0.18218110 0.06390208 0.0026549833 -0.0030634070 0.0051140999 -0.0123366293 0.0199430787 -0.0243544468 0.0431519968 -0.0554881052 0.0865922417 -0.1037485680 0.1983098556 -0.6288252330 0.2390007451 -0.3656143659 0.7212752318 -0.2649776189 0.4068910666 -0.4108675011 -0.4750202347 1.6828106896 0.3823142537 0.4308792542 -0.8623004100 -1.7831081380 0.1150787564 0.6114445959 0.9328357761 0.7366680658 -0.0007402329 0.0282140301 0.0992828329 0.2040702824 4 2 3.79049888 1.93485419 0.88682786 0.35216904 0.2250826340 -0.6170027799 0.3023272863 -0.3068353885 0.4967811922 0.3695772317 0.1562751073 0.5931034914 3 1 2.83678286 1.35775012 0.55753485 0.4578670933 0.4383527573 0.2771254070 /Ne.ano-r.Zobel.14s8p4d3f.4s4p2d1f J. P. Zobel, P.-O. Widmark, V. Veryazov, The ANO-R Basis Set, JCTC 2020, 16, 278-294, https://doi.org/10.1021/acs.jctc.9b00873 comment line 10 3 14 4 196432.10000000 29865.13000000 6237.38100000 1659.59400000 527.85650000 190.31900000 74.46134000 30.51357000 12.73235000 5.29095200 2.15204000 0.84522370 0.31706810 0.11894150 0.0001004027 -0.0000241746 0.0000064939 -0.0000319742 0.0004518343 -0.0001087680 0.0000303578 -0.0001419652 0.0020841676 -0.0005031518 0.0001304042 -0.0006738448 0.0082348482 -0.0019922158 0.0005784771 -0.0025682344 0.0280624486 -0.0068949842 0.0016966172 -0.0094373165 0.0818875842 -0.0206573735 0.0063439973 -0.0264996545 0.1966508571 -0.0535903493 0.0122436075 -0.0776130613 0.3589694644 -0.1146373494 0.0390074012 -0.1522154157 0.3652205306 -0.1733979138 0.0301941174 -0.3284535577 0.1104296182 -0.0465723252 0.0611456770 0.1878247326 0.0016772405 0.3563379039 -0.2403288115 1.3683256719 0.0023356987 0.5903283637 0.0452427884 -0.3723431705 -0.0004685727 0.2028505473 -0.9590874134 -1.5999156027 0.0002086525 0.0022048002 1.6387804542 0.9753366284 8 4 179.16800000 41.80090000 13.01663000 4.67856500 1.75590900 0.64505610 0.22319430 0.07722690 0.0026937595 -0.0033555916 0.0051723869 -0.0112558237 0.0203582109 -0.0268085907 0.0419339206 -0.0521125237 0.0886099701 -0.1171293415 0.2062250555 -0.5675450829 0.2411691065 -0.3963913847 0.6915783521 -0.3481223402 0.4014789017 -0.3840468979 -0.5048234793 1.7285622940 0.3814692660 0.4635822488 -0.8085992176 -1.7681851818 0.1232572206 0.5655740188 0.9217368598 0.6823623941 -0.0002184776 0.0292930639 0.1179779271 0.2549558405 4 2 4.85714639 2.45560378 1.12029771 0.44262106 0.2253731623 -0.6421188663 0.3113255856 -0.2906736976 0.4920010614 0.4007173469 0.1528671630 0.5602344927 3 1 3.70080304 1.76105099 0.72428145 0.4407085573 0.4624286188 0.2658268509 /Na.ano-r.Zobel.16s8p4d3f.5s4p2d1f J. P. Zobel, P.-O. Widmark, V. Veryazov, The ANO-R Basis Set, JCTC 2020, 16, 278-294, https://doi.org/10.1021/acs.jctc.9b00873 comment line 11 3 16 5 201993.95564000 31153.81959900 6494.50775280 1715.38813450 542.07329880 194.87483927 76.28659970 31.32156240 13.06802499 5.39787573 2.16176673 0.82602181 0.29767152 0.10041543 0.03159139 0.00993887 0.0001249887 -0.0000324168 0.0000046417 -0.0000337996 0.0000390805 0.0005506426 -0.0001429042 0.0000204860 -0.0001446017 0.0001520543 0.0025447248 -0.0006614538 0.0000946442 -0.0007081168 0.0008839837 0.0100938265 -0.0026368502 0.0003787225 -0.0025869990 0.0024115545 0.0343211679 -0.0090912058 0.0013018295 -0.0101230442 0.0139464149 0.0984378946 -0.0270071337 0.0039075091 -0.0253898352 0.0190214624 0.2270353949 -0.0675657094 0.0097806550 -0.0805251082 0.1267079561 0.3822651024 -0.1379381019 0.0206246505 -0.1200091466 0.0502174782 0.3238504178 -0.1769029865 0.0270169253 -0.3553135748 0.8707233161 0.0688797665 0.0191261829 -0.0028109818 0.3154944667 -2.1358689619 0.0077412676 0.4659056280 -0.0875319420 1.3885942790 0.6201289570 0.0084834837 0.5516862267 -0.1382459155 -0.9229105873 1.7393668163 0.0012809226 0.1003549954 -0.1730174748 -0.7144798066 -1.6565014997 -0.0000401723 -0.0062639636 0.3686878043 0.1332599947 -0.1278241403 0.0000099690 0.0021640796 0.7760045132 0.2819041373 0.5287166107 -0.0000023131 -0.0005729725 0.0259329120 0.0141809278 0.0197297129 8 4 251.33976570 58.58442958 18.32898710 6.64413738 2.53860078 0.96524049 0.35239020 0.12865069 0.0022260490 -0.0006148948 0.0035088716 -0.0055901198 0.0171986862 -0.0038721594 0.0286975391 -0.0386265714 0.0766753500 -0.0223905495 0.1349101558 -0.2653673373 0.2179802336 -0.0476755726 0.4709463389 -0.8550629942 0.3788222806 -0.1309257582 0.4017876096 1.1046788665 0.3967942668 0.0198622874 -0.5830090452 0.3582479116 0.1601512033 -0.3707365952 -0.6946515822 -1.2980530821 0.0027040894 1.2262289279 0.5427237513 0.6622970346 4 2 5.11526850 2.44026670 1.08275000 0.43058634 0.3295369568 -0.8535976180 0.3432943822 0.0689881027 0.4373851014 0.4059344052 0.0690006247 0.4700006453 3 1 0.77578471 4.19987978 1.94832818 0.1975173411 0.4929573291 0.4694133312 /Mg.ano-r.Zobel.16s9p6d5f.6s4p4d2f J. P. Zobel, P.-O. Widmark, V. Veryazov, The ANO-R Basis Set, JCTC 2020, 16, 278-294, https://doi.org/10.1021/acs.jctc.9b00873 comment line 12 3 16 6 261636.94402000 40086.19582800 8292.82562360 2173.09813900 681.56582324 243.42662970 94.82224557 38.82634222 16.20404670 6.72194237 2.71764309 1.05535924 0.38985757 0.13629251 0.04505157 0.01489182 0.0001254661 -0.0000345986 0.0000065593 -0.0000084875 0.0000352663 -0.0000336126 0.0005365749 -0.0001480942 0.0000280696 -0.0000361162 0.0001475688 -0.0001379492 0.0024327353 -0.0006721705 0.0001275179 -0.0001658911 0.0007002383 -0.0006810420 0.0095635340 -0.0026568316 0.0005038461 -0.0006442761 0.0025827501 -0.0023493540 0.0325905109 -0.0091647901 0.0017443526 -0.0022880704 0.0098898005 -0.0099258750 0.0943048636 -0.0274619228 0.0052416344 -0.0066477339 0.0259543004 -0.0227094337 0.2203995413 -0.0692752504 0.0134169776 -0.0178581665 0.0801773239 -0.0842414408 0.3775441688 -0.1431779307 0.0283298478 -0.0354598592 0.1331948589 -0.1136166576 0.3307900422 -0.1859787784 0.0389893731 -0.0576022490 0.3608100231 -0.5546853549 0.0763247010 0.0062786833 -0.0028683259 0.0173713245 -0.3952601070 1.3152506380 0.0112812582 0.4760416602 -0.1192810521 0.1933146633 -1.3200379928 0.4491547695 0.0127656369 0.5596853547 -0.2285621543 0.2563906584 0.9189711188 -2.8662873477 0.0016064254 0.0862364061 -0.1508008705 0.0571519862 1.2802042151 3.0819354821 0.0000142635 -0.0036526264 0.6610503066 -1.6882381194 -1.4484429358 -1.2591361349 -0.0000061211 0.0014036360 0.5507625368 1.3009025104 0.3203700128 -0.5287397252 0.0000051133 -0.0002792644 -0.0095624475 0.2678167225 0.2704448413 0.8147359403 9 4 581.72949141 134.22321974 42.36889381 15.73075323 6.30890769 2.61020765 1.07712810 0.42244629 0.16568212 0.0008083097 -0.0001821282 0.0012938382 -0.0013629659 0.0066550183 -0.0018946698 0.0106640034 -0.0167106049 0.0326226129 -0.0072255963 0.0550313435 -0.0600338992 0.1111017583 -0.0339231823 0.2133921717 -0.4473392542 0.2580012076 -0.0538447378 0.5519829060 -0.5031408722 0.3832174193 -0.1425932497 0.1465255950 1.1568976840 0.3436440728 0.0314287093 -0.6799884626 0.2174352987 0.1026564493 -0.2951048129 -0.5404073765 -1.4877250121 0.0009441216 1.1933766438 0.5570857127 0.8538381368 6 4 10.06598123 4.77793365 2.16835058 0.85276151 0.30239105 0.11977549 0.1524091252 -0.0673748129 0.4218829264 -0.4713185397 0.2837324740 -0.1233954489 0.4589803672 -0.1411563468 0.5053909593 -0.1188324667 -0.2118199100 0.7034592526 0.2149988026 -0.0133715771 -0.7140244688 0.0219204014 0.0527369354 0.3908403900 -0.0215656567 -1.2624215905 0.0619153728 0.6738879344 0.3971763640 1.0482997461 5 2 8.49719089 3.95842570 1.66004149 0.47680197 0.17891067 0.2051113206 -0.0591748649 0.5253372680 -0.0871826261 0.4038261700 -0.0179867812 0.0731925222 0.2339476382 -0.0126445414 0.8397123913 /Al.ano-r.Zobel.16s11p7d5f.5s5p3d1f J. P. Zobel, P.-O. Widmark, V. Veryazov, The ANO-R Basis Set, JCTC 2020, 16, 278-294, https://doi.org/10.1021/acs.jctc.9b00873 comment line 13 3 16 5 351795.40000000 52846.29000000 10836.00000000 2826.69300000 883.18710000 314.05970000 121.79130000 49.72679000 20.77552000 8.68236300 3.56560000 1.41936300 0.54197520 0.19691400 0.06762791 0.02322605 0.0001207878 -0.0000358857 0.0000077730 -0.0000027890 0.0000161891 0.0005056406 -0.0001503507 0.0000325468 -0.0000116090 0.0000669829 0.0022317934 -0.0006642822 0.0001440628 -0.0000519914 0.0003036904 0.0086197081 -0.0025784344 0.0005582732 -0.0001977000 0.0011323341 0.0292786161 -0.0088528083 0.0019287225 -0.0007021856 0.0041444408 0.0856180708 -0.0267164251 0.0058263105 -0.0020422456 0.0116039868 0.2047957738 -0.0684664957 0.0152509111 -0.0056269989 0.0338879531 0.3645529904 -0.1444706775 0.0328817500 -0.0113218021 0.0640683651 0.3464853643 -0.1976279106 0.0485934012 -0.0188294782 0.1326295186 0.0952119781 -0.0280213429 0.0048852700 0.0016366659 -0.0625748371 0.0165379128 0.4471301273 -0.1330171932 0.0408338352 -0.4281911227 0.0212339837 0.5873521011 -0.2951590449 0.1309543234 -0.3732110482 0.0031044131 0.1061316110 -0.1315421687 0.0077616461 0.6112087766 0.0000387548 -0.0047734077 0.7298505917 -0.2273571249 1.5206722286 -0.0000244931 0.0022629561 0.4882831852 -0.9509343991 -2.5358046827 0.0000110757 -0.0004798000 -0.0083622229 1.5934338293 1.1561239666 11 5 633.07082727 149.18134242 46.06592929 16.98353190 6.89629314 2.88266657 1.17552191 0.44970219 0.15759066 0.05019646 0.01598879 0.0009574360 -0.0001938386 0.0009261700 -0.0012637506 0.0012820812 0.0078486812 -0.0015728095 0.0074617689 -0.0110191337 0.0132296008 0.0397201577 -0.0081515641 0.0404366227 -0.0562669822 0.0607546442 0.1310007560 -0.0271178122 0.1479524379 -0.2380843538 0.3648090185 0.2823698143 -0.0614369604 0.3488532151 -0.4816140910 0.3353725944 0.4053886311 -0.0814665819 0.0619138542 0.0954162991 -0.9356104928 0.3082992752 -0.0743455017 -0.2382523640 0.9210027627 -0.1854794961 0.0549930929 0.1274445634 -0.5074870324 -0.2621630106 1.5769517951 -0.0005122715 0.5525228807 -0.3100403230 -0.8332486369 -1.4538743753 0.0006132410 0.4610014004 0.7374402387 0.7345657610 0.4468993421 -0.0001755741 0.0217766778 0.0612803522 0.0825423288 0.2721578412 7 3 14.08593493 7.11871742 3.32046811 1.39947951 0.57794595 0.24425845 0.09241781 0.0708499888 -0.1001193041 0.2034940576 0.1301405969 -0.1891016154 0.3271452540 0.3109639095 -0.4075865862 0.1436489321 0.1829447708 -0.2343308641 -0.3706827847 0.1542553511 0.0713990688 -0.5253195420 0.4103614928 0.4581227130 -0.0529642974 0.2361777776 0.2894029335 0.6417254376 5 1 6.50322883 2.92517157 1.13925696 0.42005182 0.17041755 0.0236140743 -0.0184520535 -0.0217068879 -0.6015194743 -0.4882163619 /Si.ano-r.Zobel.16s11p7d5f.5s4p3d1f J. P. Zobel, P.-O. Widmark, V. Veryazov, The ANO-R Basis Set, JCTC 2020, 16, 278-294, https://doi.org/10.1021/acs.jctc.9b00873 comment line 14 3 16 5 458452.85720000 67233.72090500 13657.54997200 3549.36210110 1105.33603860 391.15037299 150.76131638 61.21599627 25.51700574 10.70194622 4.44475224 1.80368850 0.70625903 0.26332054 0.09202619 0.03216164 0.0001188294 -0.0000362430 0.0000084930 -0.0000130739 0.0000327589 0.0004911363 -0.0001499251 0.0000351111 -0.0000534952 0.0001330998 0.0021138460 -0.0006459100 0.0001515578 -0.0002359119 0.0005956501 0.0080215791 -0.0024629505 0.0005768526 -0.0008666380 0.0021359561 0.0271203762 -0.0084111863 0.0019829065 -0.0031420975 0.0080342056 0.0800252002 -0.0255751999 0.0060319690 -0.0089026464 0.0217141872 0.1952442912 -0.0666406906 0.0160636546 -0.0261921221 0.0684349954 0.3573893265 -0.1435611618 0.0353406479 -0.0509411209 0.1233426273 0.3569306540 -0.2034741453 0.0542393786 -0.1037696245 0.3367282696 0.1079455262 -0.0479069400 0.0109991780 0.0275651513 -0.2509240533 0.0170990960 0.4296891346 -0.1397722344 0.2802539166 -1.3118631835 0.0228115119 0.6024663312 -0.3314774137 0.4943710749 0.6099512523 0.0035064717 0.1182894599 -0.1201403250 -0.4719810984 1.8146376914 0.0001217113 -0.0046851930 0.7360765132 -1.3705528571 -2.0452054103 -0.0000356273 0.0022386069 0.4862601782 1.3355843360 0.4833792746 0.0000175949 -0.0004892599 -0.0098465801 0.1810806777 0.4353359473 11 4 748.51252431 175.35979501 54.17554575 19.98329949 8.11457874 3.40228914 1.40383407 0.55147515 0.20232717 0.06888309 0.02345152 0.0009942929 -0.0002270802 0.0007188641 -0.0014537463 0.0081317663 -0.0018549499 0.0058532794 -0.0126682740 0.0412356321 -0.0095405922 0.0313250912 -0.0647853995 0.1365336141 -0.0321000334 0.1162541133 -0.2777285651 0.2939914334 -0.0714640078 0.2646715279 -0.5542736468 0.4141539867 -0.1025852034 0.0623975031 0.1935820201 0.2866329811 -0.0780909149 -0.1170181757 0.9199203431 0.0404169144 0.1910422671 -0.5688728145 -0.2571302787 0.0006288358 0.6136652347 -0.3150622357 -0.7284282689 -0.0000108711 0.3522513095 0.8548346374 0.6105898372 0.0000307444 -0.0079137799 0.0983529061 0.1143559244 7 3 16.64943889 8.39955926 3.89351241 1.64278756 0.69252003 0.30429641 0.11856060 0.0071616269 -0.1317181607 0.1198035648 0.0130303494 -0.2483569576 0.2084615359 0.0355691722 -0.5186510381 0.1724547647 0.0346444887 -0.2592628496 -0.1372715040 0.1716192953 -0.0185589479 -0.6843519375 0.5394856414 0.1419694241 -0.1821337798 0.4027877520 0.1341453246 0.8128330892 5 1 11.80274465 5.22134974 1.96669020 0.61502922 0.23979885 0.0009849580 0.0130767337 0.0083966976 0.4420966305 0.6607895604 /P.ano-r.Zobel.16s11p7d5f.5s4p3d1f J. P. Zobel, P.-O. Widmark, V. Veryazov, The ANO-R Basis Set, JCTC 2020, 16, 278-294, https://doi.org/10.1021/acs.jctc.9b00873 comment line 15 3 16 5 570424.45527000 82219.45203500 16587.92009500 4299.62803100 1336.32802690 471.57996307 181.14399141 73.34807531 30.56170168 12.86559709 5.39202957 2.22009247 0.88549812 0.33638184 0.11904717 0.04213137 0.0001199845 -0.0000381056 0.0000094313 -0.0000034446 0.0000164779 0.0004893200 -0.0001555400 0.0000384777 -0.0000139497 0.0000663985 0.0020592444 -0.0006551869 0.0001623743 -0.0000597946 0.0002877174 0.0076832378 -0.0024562787 0.0006077834 -0.0002179447 0.0010296635 0.0257868286 -0.0083217623 0.0020725017 -0.0007733008 0.0037589796 0.0763164679 -0.0253501688 0.0063207101 -0.0022327783 0.0104641560 0.1883226665 -0.0666072076 0.0169844098 -0.0064532179 0.0319528404 0.3507622034 -0.1451276659 0.0379037197 -0.0130602279 0.0609605693 0.3621260117 -0.2098042561 0.0595383421 -0.0240982938 0.1351171711 0.1173750026 -0.0629715304 0.0165330201 -0.0001730208 -0.0413679323 0.0199228087 0.4193084660 -0.1484068396 0.0413104086 -0.3481671934 0.0270573666 0.6123922144 -0.3687836904 0.1788506564 -0.6406067334 0.0044005429 0.1253258717 -0.1010345991 -0.0367823636 0.8615465502 0.0001432676 -0.0043038193 0.7627459853 -0.2166017879 1.4591548333 -0.0000586584 0.0020473270 0.4530881399 -0.9829561719 -2.6415597644 0.0000194441 -0.0004606927 -0.0008833277 1.6242148446 1.2263177833 11 4 879.63218253 204.31262632 63.23165555 23.33434500 9.45450537 3.96418163 1.65083954 0.66386352 0.25259699 0.08933452 0.03159442 0.0010214185 -0.0002589125 0.0005118792 -0.0015034397 0.0083303332 -0.0021164982 0.0041723526 -0.0131835725 0.0422163314 -0.0108528700 0.0220398702 -0.0666854062 0.1406647112 -0.0369826046 0.0810166911 -0.2907778528 0.3048417985 -0.0826277473 0.1847252973 -0.5709452135 0.4206852612 -0.1189480539 0.0846814314 0.2169556066 0.2667421335 -0.0709061786 -0.0061967949 0.8758794442 0.0314616683 0.2515779947 -0.6265249419 -0.1043424256 0.0016920301 0.6082687481 -0.3318111581 -0.7885950877 -0.0004855482 0.2948643377 0.9307690862 0.5185277734 0.0001800263 -0.0014188712 0.1214173276 0.1416139320 7 3 20.12334044 10.15473015 4.74399306 2.03155037 0.87001818 0.38684225 0.15239846 0.0049639824 -0.1274459404 0.0902406162 0.0087165435 -0.2433749495 0.1697858143 0.0269340886 -0.5090536576 0.1975387645 0.0334488679 -0.2652194965 -0.0203957197 0.2067600472 -0.0388295853 -0.7306261887 0.5585813822 0.1519608436 -0.2066028892 0.3473321263 0.1543803186 0.8903380632 5 1 13.71120046 6.02281738 2.22470524 0.76469620 0.29936921 0.0011466942 0.0097471911 -0.0007105191 0.5161929080 0.5935487330 /S.ano-r.Zobel.17s11p7d5f.5s4p3d1f J. P. Zobel, P.-O. Widmark, V. Veryazov, The ANO-R Basis Set, JCTC 2020, 16, 278-294, https://doi.org/10.1021/acs.jctc.9b00873 comment line 16 3 17 5 1302321.28220000 186162.19480000 36823.49261100 9313.69480200 2826.62963130 978.95091902 372.15756349 150.78409824 63.68259753 27.56807646 12.06792850 5.27692841 2.27520227 0.95220413 0.37899178 0.13960504 0.05142478 0.0000730548 -0.0000244046 0.0000061489 -0.0000021812 0.0000099174 0.0002759608 -0.0000922031 0.0000232359 -0.0000082980 0.0000377655 0.0010909294 -0.0003650882 0.0000920138 -0.0000323683 0.0001469650 0.0039068105 -0.0013089704 0.0003302461 -0.0001193474 0.0005445638 0.0130142733 -0.0043946762 0.0011099502 -0.0003844978 0.0017413596 0.0394886152 -0.0135032730 0.0034283905 -0.0012605294 0.0057813941 0.1060408403 -0.0377444473 0.0096685636 -0.0032843352 0.0148750570 0.2341930088 -0.0902516434 0.0236848951 -0.0089287796 0.0414752571 0.3701460871 -0.1744054553 0.0478806336 -0.0156216407 0.0720783740 0.2933086016 -0.1986767669 0.0593987920 -0.0252622766 0.1337389194 0.0676695137 0.0242916793 -0.0106991750 0.0139828993 -0.1355343396 0.0280623361 0.5012410741 -0.2038739354 0.0516278448 -0.3433816172 0.0275570846 0.5330365281 -0.3867043671 0.2037941551 -0.6854307418 0.0039085891 0.0744951199 0.0251634185 -0.1280004754 1.2539449664 -0.0000100734 0.0016326293 0.7767995309 -0.1734364637 1.0838129435 0.0000179912 -0.0002702384 0.3820599365 -0.9999824147 -2.6067757309 -0.0000023876 0.0002317418 0.0019699606 1.6561082518 1.2718669651 11 4 1004.99879720 231.87046968 71.71446810 26.44455465 10.69681872 4.48307061 1.87310932 0.75890884 0.29093408 0.10250427 0.03611514 0.0010746685 -0.0002889886 0.0004255143 -0.0014908966 0.0087346145 -0.0023614221 0.0034683468 -0.0132318989 0.0443030534 -0.0120971167 0.0181866774 -0.0659766033 0.1475303336 -0.0414301588 0.0660623815 -0.2934040622 0.3183511629 -0.0920012991 0.1475811065 -0.5399594022 0.4261534964 -0.1311438618 0.0956544405 0.2191254342 0.2431572358 -0.0527646043 0.0245387348 0.8135482152 0.0218505559 0.3145308770 -0.6727328081 0.0323400972 0.0020273644 0.5959964193 -0.2545085094 -0.9024132203 -0.0008594733 0.2439606869 0.9560807346 0.5347126307 0.0002730570 -0.0026458835 0.1020888365 0.1470643423 7 3 21.45292372 10.56494478 4.86497590 2.10398807 0.93316769 0.43449440 0.17574472 0.0046289648 -0.1558725213 0.1086049126 0.0094045148 -0.2873978472 0.1805478384 0.0228492188 -0.4963395214 0.2168712041 0.0516542828 -0.2022711196 -0.0748274817 0.2705025676 -0.0454515908 -0.8498876048 0.5404825589 0.1776390021 0.0645073312 0.2828428979 0.1610624822 0.7993160093 5 1 14.29738707 5.96720916 1.97356875 0.81869061 0.32341480 0.0013527660 0.0001601304 0.0293089762 0.5807832638 0.5115615985 /Cl.ano-r.Zobel.17s11p7d5f.5s4p3d1f J. 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Veryazov, The ANO-R Basis Set, JCTC 2020, 16, 278-294, https://doi.org/10.1021/acs.jctc.9b00873 comment line 19 3 19 5 2068748.91180000 286697.59358000 55482.39679000 13812.37282100 4141.71568710 1420.53727890 535.65306122 215.57690960 90.60693619 39.14090634 17.16686202 7.56354278 3.31066202 1.42013864 0.58617508 0.22705738 0.07979164 0.02432526 0.00741579 0.0000829158 -0.0000289079 0.0000087865 -0.0000015650 0.0000068764 0.0003069278 -0.0001070427 0.0000325347 -0.0000058000 0.0000258049 0.0011661378 -0.0004073486 0.0001238996 -0.0000220438 0.0000951698 0.0040389812 -0.0014130940 0.0004298095 -0.0000767693 0.0003506836 0.0131424327 -0.0046334848 0.0014134814 -0.0002509394 0.0010432219 0.0394299976 -0.0140837986 0.0043082258 -0.0007721872 0.0036708521 0.1058030378 -0.0393292247 0.0121837400 -0.0021595039 0.0085183987 0.2346377534 -0.0945914775 0.0299038443 -0.0054003484 0.0270463810 0.3707051744 -0.1829220894 0.0609900486 -0.0108251960 0.0378474498 0.2912034855 -0.2057120439 0.0738392387 -0.0138236980 0.0888307054 0.0670126829 0.0369101250 -0.0163007841 0.0040557274 -0.0950038558 0.0324288040 0.5369226190 -0.2825019981 0.0517497273 0.0142494214 0.0276667549 0.4904385032 -0.4410783273 0.0980037882 -1.1299171855 0.0031776761 0.0564904678 0.1643548600 -0.0561909936 1.3692355346 0.0008134570 0.0275814038 0.7783155304 -0.1832314186 0.9686874304 0.0001939284 0.0065110300 0.3163705252 -0.2991993748 -1.7250213976 0.0000217424 0.0006918129 -0.0138242896 0.2504840946 -0.0876232248 -0.0000081135 -0.0002476614 0.0063669860 0.9044704950 0.5019909227 0.0000024494 0.0000743070 -0.0018386838 0.0342172075 0.0355668210 12 4 2896.77682170 646.08811405 194.83773216 71.26864209 29.21393823 12.69725501 5.63788970 2.49530451 1.08157193 0.45165335 0.17798860 0.07014216 0.0004117053 -0.0001259866 0.0000313367 -0.0001948986 0.0032996903 -0.0010077688 0.0002797422 -0.0014685907 0.0184499362 -0.0057060984 0.0014044858 -0.0089345314 0.0708016151 -0.0221756697 0.0062555804 -0.0326903931 0.1928356038 -0.0628634767 0.0150739754 -0.1049120703 0.3567125988 -0.1198155842 0.0362872614 -0.1687490443 0.3920437681 -0.1439588483 0.0256413403 -0.2257163261 0.1588643541 0.0413343610 0.0146727998 0.2928229072 0.0089731551 0.3986002250 -0.1942766810 1.0242386248 0.0018447208 0.5126034805 0.0199869375 -0.5846413395 -0.0006581984 0.1911149649 -0.5424911514 -0.9632335881 0.0002114492 0.0008087712 1.3381140315 0.6645103330 6 2 4.43779781 2.54147722 1.45271853 0.76316508 0.36608062 0.16839574 0.0627119471 -0.0380362613 0.0188531975 0.1065184477 0.3286741746 0.7529376259 0.4367884204 -0.1624852464 0.2841285917 -0.3464098498 0.0249935207 -0.5813270832 4 1 1.98583492 1.20535524 0.60949473 0.25923088 0.1463827106 0.4924633448 0.4138179316 0.0694211683 /Ca.ano-r.Zobel.19s13p6d5f.6s5p3d1f J. 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