!---------------------------------------------------------------------- ! Basis Set Exchange ! Version 2.1.0+44.g1191679.dirty ! https://www.basissetexchange.org !---------------------------------------------------------------------- ! Basis set: m6-31G ! Description: m6-31G ! Role: orbital ! Version: 0 (Data from the original Basis Set Exchange) !---------------------------------------------------------------------- $DATA SCANDIUM S 6 1 39088.980000000 0.00180326 2 5869.792000000 0.01380769 3 1336.910000000 0.06800396 4 376.603100000 0.23470990 5 120.467900000 0.48156900 6 40.980320000 0.34456520 S 6 1 786.285200000 0.00245186 2 186.887000000 0.03259579 3 60.009350000 0.12382420 4 22.258830000 -0.04359890 5 8.885149000 -0.61771810 6 3.609211000 -0.44328230 S 6 1 29.843550000 -0.00258630 2 9.542383000 0.07188424 3 4.056790000 0.25032600 4 1.704703000 -0.29910030 5 0.706234000 -0.74468180 6 0.279536000 -0.17997760 S 3 1 1.065609000 0.06482978 2 0.425933000 0.32537560 3 0.076320000 -1.17080600 S 1 1 0.029594000 1.00000000 P 6 1 786.285200000 0.00403953 2 186.887000000 0.03122570 3 60.009350000 0.13498330 4 22.258830000 0.34247930 5 8.885149000 0.46231130 6 3.609211000 0.21775240 P 6 1 29.843550000 -0.00609665 2 9.542383000 -0.02628884 3 4.056790000 0.05091001 4 1.704703000 0.37980970 5 0.706234000 0.51708830 6 0.279536000 0.18297720 P 3 1 1.065609000 -0.29384400 2 0.425933000 0.09235323 3 0.076320000 0.98479300 P 1 1 0.029594000 1.00000000 D 3 1 9.2389253773 0.1013495998 2 2.3061823929 0.4074937059 3 0.6394887979 0.6965324203 D 1 1 0.1620099141 1.00000000 TITANIUM S 6 1 43152.950000000 0.00179187 2 6479.571000000 0.01372392 3 1475.675000000 0.06762830 4 415.699100000 0.23376420 5 133.000600000 0.48106960 6 45.272220000 0.34622800 S 6 1 874.682600000 0.00243101 2 207.978500000 0.03233027 3 66.879180000 0.12425200 4 24.873470000 -0.03903905 5 9.968441000 -0.61717890 6 4.063826000 -0.44730970 S 6 1 33.643630000 -0.00294036 2 10.875650000 0.07163103 3 4.628225000 0.25289150 4 1.950126000 -0.29664010 5 0.809452000 -0.74322150 6 0.320474000 -0.18535200 S 3 1 1.224148000 0.06351465 2 0.484263000 0.31514040 3 0.084096000 -1.16259500 S 1 1 0.032036000 1.00000000 P 6 1 874.682600000 0.00401768 2 207.978500000 0.03113966 3 66.879180000 0.13490770 4 24.873470000 0.34316720 5 9.968441000 0.46257600 6 4.063826000 0.21546030 P 6 1 33.643630000 -0.00631162 2 10.875650000 -0.02697638 3 4.628225000 0.05316847 4 1.950126000 0.38455490 5 0.809452000 0.51276620 6 0.320474000 0.18111350 P 3 1 1.224148000 -0.21120700 2 0.484263000 0.07771998 3 0.084096000 0.98982140 P 1 1 0.032036000 1.00000000 D 3 1 11.3802872735 0.1000655567 2 2.8785653801 0.4084975315 3 0.8146824263 0.6922977301 D 1 1 0.2106293041 1.00000000 VANADIUM S 6 1 47354.330000000 0.00178451 2 7110.787000000 0.01366754 3 1619.591000000 0.06736122 4 456.337900000 0.23305520 5 146.060600000 0.48063160 6 49.757910000 0.34748020 S 6 1 968.148400000 0.00241060 2 230.282100000 0.03207243 3 74.145910000 0.12459420 4 27.641070000 -0.03482177 5 11.114750000 -0.61673740 6 4.543113000 -0.45098440 S 6 1 37.640500000 -0.00323320 2 12.282380000 0.07130744 3 5.233366000 0.25438200 4 2.208950000 -0.29338870 5 0.917880000 -0.74156950 6 0.363412000 -0.19094100 S 3 1 1.392781000 0.06139703 2 0.543913000 0.30611300 3 0.091476000 -1.15489000 S 1 1 0.034312000 1.00000000 P 6 1 968.148400000 0.00399500 2 230.282100000 0.03104061 3 74.145910000 0.13477470 4 27.641070000 0.34372790 5 11.114750000 0.46287590 6 4.543113000 0.21355470 P 6 1 37.640500000 -0.00649406 2 12.282380000 -0.02753453 3 5.233366000 0.05516284 4 2.208950000 0.38796720 5 0.917880000 0.50902580 6 0.363412000 0.18038400 P 3 1 1.392781000 -0.18912650 2 0.543913000 0.08005453 3 0.091476000 0.98773990 P 1 1 0.034312000 1.00000000 D 3 1 13.3595274176 0.1006487662 2 3.4113944966 0.4115551152 3 0.9739061412 0.6875734800 D 1 1 0.2522224358 1.00000000 CHROMIUM S 6 1 51789.810000000 0.00177618 2 7776.849000000 0.01360476 3 1771.385000000 0.06706925 4 499.158800000 0.23231040 5 159.798200000 0.48024100 6 54.470210000 0.34876530 S 6 1 1064.328000000 0.00239967 2 253.213800000 0.03194886 3 81.609240000 0.12508680 4 30.481930000 -0.03221866 5 12.294390000 -0.61722840 6 5.037722000 -0.45259360 S 6 1 41.562910000 -0.00345422 2 13.676270000 0.07218428 3 5.844390000 0.25448200 4 2.471609000 -0.29345340 5 1.028308000 -0.73854550 6 0.407250000 -0.19471570 S 3 1 1.571464000 0.05892219 2 0.605580000 0.29760550 3 0.098561000 -1.14750600 S 1 1 0.036459000 1.00000000 P 6 1 1064.328000000 0.00398700 2 253.213800000 0.03104662 3 81.609240000 0.13505180 4 30.481930000 0.34488650 5 12.294390000 0.46285710 6 5.037722000 0.21104260 P 6 1 41.562910000 -0.00672250 2 13.676270000 -0.02806471 3 5.844390000 0.05820028 4 2.471609000 0.39169880 5 1.028308000 0.50478230 6 0.407250000 0.17902900 P 3 1 1.571464000 -0.19301000 2 0.605580000 0.09605620 3 0.098561000 0.98176090 P 1 1 0.036459000 1.00000000 D 3 1 13.5367472123 0.1119134766 2 3.4401597836 0.4307135301 3 0.9443297182 0.6725709357 D 1 1 0.2197057097 1.00000000 MANGANESE S 6 1 56347.140000000 0.00177158 2 8460.943000000 0.01357081 3 1927.325000000 0.06690605 4 543.234300000 0.23185410 5 173.990500000 0.47990460 6 59.360050000 0.34957370 S 6 1 1165.412000000 0.00238875 2 277.327600000 0.03181708 3 89.472780000 0.12546700 4 33.482560000 -0.02955431 5 13.540370000 -0.61751600 6 5.557972000 -0.45444580 S 6 1 45.835320000 -0.00366586 2 15.187770000 0.07231971 3 6.500710000 0.25444860 4 2.751583000 -0.29103800 5 1.145404000 -0.73598600 6 0.453687000 -0.19976170 S 3 1 1.757999000 0.05628572 2 0.667022000 0.28974910 3 0.105129000 -1.14065300 S 1 1 0.038418000 1.00000000 P 6 1 1165.412000000 0.00397732 2 277.327600000 0.03103112 3 89.472780000 0.13518940 4 33.482560000 0.34573870 5 13.540370000 0.46292050 6 5.557972000 0.20905920 P 6 1 45.835320000 -0.00688758 2 15.187770000 -0.02846816 3 6.500710000 0.06031832 4 2.751583000 0.39389610 5 1.145404000 0.50137690 6 0.453687000 0.17922640 P 3 1 1.757999000 -0.50350240 2 0.667022000 0.23450110 3 0.105129000 0.91412570 P 1 1 0.038418000 1.00000000 D 3 1 17.4640356959 0.1021964953 2 4.5235533151 0.4169414088 3 1.3041931349 0.6799648276 D 1 1 0.3369193736 1.00000000 IRON S 6 1 61132.620000000 0.00176611 2 9179.342000000 0.01353038 3 2090.857000000 0.06673128 4 589.247900000 0.23148230 5 188.754300000 0.47970580 6 64.446290000 0.35019760 S 6 1 1259.980000000 0.00243801 2 299.876100000 0.03224048 3 96.849170000 0.12657240 4 36.310200000 -0.03139902 5 14.729960000 -0.62075930 6 6.066075000 -0.45029140 S 6 1 50.434850000 -0.00387326 2 16.839290000 0.07196598 3 7.192086000 0.25565910 4 3.053420000 -0.28828370 5 1.273643000 -0.73428220 6 0.504091000 -0.20493530 S 3 1 1.950316000 0.05694869 2 0.736721000 0.28829150 3 0.114177000 -1.13815900 S 1 1 0.041148000 1.00000000 P 6 1 1259.980000000 0.00402802 2 299.876100000 0.03144647 3 96.849170000 0.13683170 4 36.310200000 0.34872360 5 14.729960000 0.46179310 6 6.066075000 0.20430580 P 6 1 50.434850000 -0.00701713 2 16.839290000 -0.02877660 3 7.192086000 0.06181383 4 3.053420000 0.39549460 5 1.273643000 0.49890590 6 0.504091000 0.17912510 P 3 1 1.950316000 -0.45937960 2 0.736721000 0.28521390 3 0.114177000 0.90764850 P 1 1 0.041148000 1.00000000 D 3 1 19.2960488121 0.1050074059 2 5.0216501028 0.4228007951 3 1.4414455281 0.6740867843 D 1 1 0.3646837240 1.00000000 COBALT S 6 1 66148.990000000 0.00175979 2 9933.077000000 0.01348162 3 2262.816000000 0.06649342 4 637.915400000 0.23079390 5 204.412200000 0.47929190 6 69.825380000 0.35140970 S 6 1 1378.841000000 0.00237628 2 328.269400000 0.03167450 3 106.094600000 0.12628880 4 39.832750000 -0.02584552 5 16.186220000 -0.61834910 6 6.667788000 -0.45670080 S 6 1 54.523550000 -0.00399300 2 18.297830000 0.07409663 3 7.867348000 0.25420000 4 3.340534000 -0.29216570 5 1.393756000 -0.73187030 6 0.551326000 -0.20407840 S 3 1 2.151947000 0.05379843 2 0.811063000 0.27599710 3 0.121017000 -1.12969200 S 1 1 0.043037000 1.00000000 P 6 1 1378.841000000 0.00397149 2 328.269400000 0.03108174 3 106.094600000 0.13574390 4 39.832750000 0.34768270 5 16.186220000 0.46263400 6 6.667788000 0.20516320 P 6 1 54.523550000 -0.00729077 2 18.297830000 -0.02926027 3 7.867348000 0.06564150 4 3.340534000 0.40006520 5 1.393756000 0.49502360 6 0.551326000 0.17582400 P 3 1 2.151947000 -0.21654960 2 0.811063000 0.12404880 3 0.121017000 0.97240640 P 1 1 0.043037000 1.00000000 D 3 1 21.3342776067 0.1068275301 2 5.5768194304 0.4266878706 3 1.5985127182 0.6698677042 D 1 1 0.3995329086 1.00000000 NICKEL S 6 1 71396.350000000 0.00175300 2 10720.840000000 0.01343122 3 2442.129000000 0.06627041 4 688.426500000 0.23025080 5 220.615300000 0.47901860 6 75.393730000 0.35234440 S 6 1 1492.532000000 0.00237071 2 355.401300000 0.03160566 3 114.953400000 0.12663350 4 43.220430000 -0.02417037 5 17.597100000 -0.61877750 6 7.257765000 -0.45767700 S 6 1 59.352610000 -0.00416200 2 20.021810000 0.07425111 3 8.614561000 0.25413600 4 3.660531000 -0.29034770 5 1.528111000 -0.73021210 6 0.604057000 -0.20760570 S 3 1 2.379276000 0.05157888 2 0.885839000 0.27076110 3 0.128529000 -1.12477000 S 1 1 0.045195000 1.00000000 P 6 1 1492.532000000 0.00396755 2 355.401300000 0.03109479 3 114.953400000 0.13595170 4 43.220430000 0.34851360 5 17.597100000 0.46254980 6 7.257765000 0.20351860 P 6 1 59.352610000 -0.00742145 2 20.021810000 -0.02953410 3 8.614561000 0.06731852 4 3.660531000 0.40166600 5 1.528111000 0.49266230 6 0.604057000 0.17568930 P 3 1 2.379276000 -0.18876630 2 0.885839000 0.10151990 3 0.128529000 0.97909060 P 1 1 0.045195000 1.00000000 D 3 1 23.4797449981 0.1083435458 2 6.1618058722 0.4298776432 3 1.7645451103 0.6663191638 D 1 1 0.4366865521 1.00000000 COPPER S 6 1 76794.380000000 0.00174816 2 11530.700000000 0.01339602 3 2626.575000000 0.06610885 4 740.490300000 0.22982650 5 237.352800000 0.47876750 6 81.158180000 0.35307390 S 6 1 1610.814000000 0.00236405 2 383.636700000 0.03153635 3 124.173300000 0.12694520 4 46.746780000 -0.02262840 5 19.065690000 -0.61920800 6 7.871567000 -0.45853930 S 6 1 64.457320000 -0.00433108 2 21.852120000 0.07412307 3 9.405343000 0.25421080 4 3.999168000 -0.28748430 5 1.670297000 -0.72914360 6 0.659627000 -0.21139510 S 3 1 2.600088000 0.05027577 2 0.963094000 0.26500400 3 0.136161000 -1.12015500 S 1 1 0.047332000 1.00000000 P 6 1 1610.814000000 0.00396331 2 383.636700000 0.03110223 3 124.173300000 0.13613500 4 46.746780000 0.34929140 5 19.065690000 0.46247800 6 7.871567000 0.20201020 P 6 1 64.457320000 -0.00752373 2 21.852120000 -0.02975687 3 9.405343000 0.06849654 4 3.999168000 0.40271410 5 1.670297000 0.49084900 6 0.659627000 0.17592680 P 3 1 2.600088000 -0.17029110 2 0.963094000 0.09310133 3 0.136161000 0.98143360 P 1 1 0.047332000 1.00000000 D 3 1 23.7507076365 0.1176454522 2 6.2001031538 0.4444063028 3 1.7193642175 0.6546667345 D 1 1 0.3881782772 1.00000000 $END