! ! BASIS="6-31G" !Elements References !-------- ---------- ! H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56, !Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A. ! Pople, J. Chem. Phys. 62, 2921 (1975). !Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, ! D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982) !K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys. ! 109, 1223 (1998) !** ! Note: He and Ne are unpublished basis sets taken from the Gaussian ! program ! # HYDROGEN (4s) -> [2s] S H 0.03349460 18.73113700 0.23472695 2.82539370 0.81375733 0.64012170 S H 1.00000000 0.16127780 # HELIUM (4s) -> [2s] S HE 0.02376600 38.42163400 0.15467900 5.77803000 0.46963000 1.24177400 S HE 1.00000000 0.29796400 # LITHIUM (10s,4p) -> [3s,2p] S LI 0.00214260 642.41892000 0.01620890 96.79851500 0.07731560 22.09112100 0.24578600 6.20107030 0.47018900 1.93511770 0.34547080 0.63673580 L LI -0.03509170 2.32491840 0.00894150 -0.19123280 0.63243060 0.14100950 1.08398780 0.07905340 0.94536370 L LI 1.00000000 0.03596200 1.00000000 # BERYLLIUM (10s,4p) -> [3s,2p] S BE 0.00194480 1264.58570000 0.01483510 189.93681000 0.07209060 43.15908900 0.23715420 12.09866300 0.46919870 3.80632320 0.35652020 1.27289030 L BE -0.11264870 3.19646310 0.05598020 -0.22950640 0.74781330 0.26155060 1.18691670 0.21996630 0.79397230 L BE 1.00000000 0.08230990 1.00000000 # BORON (10s,4p) -> [3s,2p] S B 0.00186630 2068.88230000 0.01425150 310.64957000 0.06955160 70.68303300 0.23257290 19.86108000 0.46707870 6.29930480 0.36343140 2.12702700 L B -0.13039380 4.72797100 0.07459760 -0.13078890 1.19033770 0.30784670 1.13094440 0.35941170 0.74345680 L B 1.00000000 0.12675120 1.00000000 # CARBON (10s,4p) -> [3s,2p] S C 0.00183470 3047.52490000 0.01403730 457.36951000 0.06884260 103.94869000 0.23218440 29.21015500 0.46794130 9.28666300 0.36231200 3.16392700 L C -0.11933240 7.86827240 0.06899910 -0.16085420 1.88128850 0.31642400 1.14345640 0.54424930 0.74430830 L C 1.00000000 0.16871440 1.00000000 # NITROGEN (10s,4p) -> [3s,2p] S N 0.00183480 4173.51100000 0.01399500 627.45790000 0.06858700 142.90210000 0.23224100 40.23433000 0.46907000 12.82021000 0.36045500 4.39043700 L N -0.11496100 11.62635800 0.06758000 -0.16911800 2.71628000 0.32390700 1.14585200 0.77221800 0.74089500 L N 1.00000000 0.21203130 1.00000000 # OXYGEN (10s,4p) -> [3s,2p] S O 0.00183110 5484.67170000 0.01395010 825.23495000 0.06844510 188.04696000 0.23271430 52.96450000 0.47019300 16.89757000 0.35852090 5.79963530 L O -0.11077750 15.53961600 0.07087430 -0.14802630 3.59993360 0.33975280 1.13076700 1.01376180 0.72715860 L O 1.00000000 0.27000580 1.00000000 # FLUORINE (10s,4p) -> [3s,2p] S F 0.00181962 7001.71309000 0.01391608 1051.36609000 0.06840532 239.28569000 0.23318576 67.39744530 0.47126744 21.51995730 0.35661855 7.40310130 L F -0.10850698 20.84795280 0.07162872 -0.14645166 4.80830834 0.34591210 1.12868858 1.34406986 0.72246996 L F 1.00000000 0.35815139 1.00000000 # NEON (10s,4p) -> [3s,2p] S NE 0.00188435 8425.85153000 0.01433690 1268.51940000 0.07010962 289.62141400 0.23737327 81.85900400 0.47300713 26.25150790 0.34840124 9.09472051 L NE -0.10711829 26.53213100 0.07190959 -0.14616382 6.10175501 0.34951337 1.12777350 1.69627153 0.71994051 L NE 1.00000000 0.44581870 1.00000000 # SODIUM (16s,10p) -> [4s,3p] S NA 0.00193770 9993.20000000 0.01480700 1499.89000000 0.07270600 341.95100000 0.25262900 94.67970000 0.49324200 29.73450000 0.31316900 10.00630000 L NA -0.00354210 150.96300000 0.00500170 -0.04395900 35.58780000 0.03551100 -0.10975210 11.16830000 0.14282500 0.18739800 3.90201000 0.33862000 0.64669900 1.38177000 0.45157900 0.30605800 0.46638200 0.27327100 L NA -0.24850300 0.49796600 -0.02302300 -0.13170400 0.08435300 0.95035900 1.23352000 0.06663500 0.05985800 L NA 1.00000000 0.02595440 1.00000000 # MAGNESIUM (16s,10p) -> [4s,3p] S MG 0.00197780 11722.80000000 0.01511400 1759.93000000 0.07391100 400.84600000 0.24919100 112.80700000 0.48792800 35.99970000 0.31966200 12.18280000 L MG -0.00323720 189.18000000 0.00492810 -0.04100800 45.21190000 0.03498900 -0.11260000 14.35630000 0.14072500 0.14863300 5.13886000 0.33364200 0.61649700 1.90652000 0.44494000 0.36482900 0.70588700 0.26925400 L MG -0.21229000 0.92934000 -0.02241900 -0.10798500 0.26903500 0.19227000 1.17584000 0.11737900 0.84618100 L MG 1.00000000 0.04210610 1.00000000 # ALUMINUM (16s,10p) -> [4s,3p] S AL 0.00194267 13983.10000000 0.01485990 2098.75000000 0.07284940 477.70500000 0.24683000 134.36000000 0.48725800 42.87090000 0.32349600 14.51890000 L AL -0.00292619 239.66800000 0.00460285 -0.03740800 57.44190000 0.03319900 -0.11448700 18.28590000 0.13628200 0.11563500 6.59914000 0.33047600 0.61259500 2.49049000 0.44914600 0.39379900 0.94454000 0.26570400 L AL -0.22760600 1.27790000 -0.01751300 0.00144583 0.39759000 0.24453300 1.09279000 0.16009500 0.80493400 L AL 1.00000000 0.05565770 1.00000000 # SILICON (16s,10p) -> [4s,3p] S SI 0.00195948 16115.90000000 0.01492880 2425.58000000 0.07284780 553.86700000 0.24613000 156.34000000 0.48591400 50.06830000 0.32500200 17.01780000 L SI -0.00278094 292.71800000 0.00443826 -0.03571460 69.87310000 0.03266790 -0.11498500 22.33630000 0.13472100 0.09356340 8.15039000 0.32867800 0.60301700 3.13458000 0.44964000 0.41895900 1.22543000 0.26137200 L SI -0.24463000 1.72738000 -0.01779510 0.00431572 0.57292200 0.25353900 1.09818000 0.22219200 0.80066900 L SI 1.00000000 0.07783690 1.00000000 # PHOSPHORUS (16s,10p) -> [4s,3p] S P 0.00185160 19413.30000000 0.01420620 2909.42000000 0.06999950 661.36400000 0.24007900 185.75900000 0.48476200 59.19430000 0.33520000 20.03100000 L P -0.00278217 339.47800000 0.00456462 -0.03604990 81.01010000 0.03369360 -0.11663100 25.87800000 0.13975500 0.09683280 9.45221000 0.33936200 0.61441800 3.66566000 0.45092100 0.40379800 1.46746000 0.23858600 L P -0.25292300 2.15623000 -0.01776530 0.03285170 0.74899700 0.27405800 1.08125000 0.28314500 0.78542100 L P 1.00000000 0.09983170 1.00000000 # SULFUR (16s,10p) -> [4s,3p] S S 0.00186900 21917.10000000 0.01423000 3301.49000000 0.06969600 754.14600000 0.23848700 212.71100000 0.48330700 67.98960000 0.33807400 23.05150000 L S -0.00237670 423.73500000 0.00406100 -0.03169300 100.71000000 0.03068100 -0.11331700 32.15990000 0.13045200 0.05609000 11.80790000 0.32720500 0.59225500 4.63110000 0.45285100 0.45500600 1.87025000 0.25604200 L S -0.25037400 2.61584000 -0.01451100 0.06695700 0.92216700 0.31026300 1.05451000 0.34128700 0.75448300 L S 1.00000000 0.11716700 1.00000000 # CHLORINE (16s,10p) -> [4s,3p] S CL 0.00183300 25180.10000000 0.01403400 3780.35000000 0.06909700 860.47400000 0.23745200 242.14500000 0.48303400 77.33490000 0.33985600 26.24700000 L CL -0.00229740 491.76500000 0.00398940 -0.03071400 116.98400000 0.03031800 -0.11252800 37.41530000 0.12988000 0.04501600 13.78340000 0.32795100 0.58935300 5.45215000 0.45352700 0.46520600 2.22588000 0.25215400 L CL -0.25183000 3.18649000 -0.01429900 0.06158900 1.14427000 0.32357200 1.06018000 0.42037700 0.74350700 L CL 1.00000000 0.14265700 1.00000000 # ARGON (16s,10p) -> [4s,3p] S AR 0.00182526 28348.30000000 0.01396860 4257.62000000 0.06870730 969.85700000 0.23620400 273.26300000 0.48221400 87.36950000 0.34204300 29.68670000 L AR -0.00215972 575.89100000 0.00380665 -0.02907750 136.81600000 0.02923050 -0.11082700 43.80980000 0.12646700 0.02769990 16.20940000 0.32351000 0.57761300 6.46084000 0.45489600 0.48868800 2.65114000 0.25663000 L AR -0.25559200 3.86028000 -0.01591970 0.03780660 1.41373000 0.32464600 1.08056000 0.51664600 0.74399000 L AR 1.00000000 0.17388800 1.00000000 # POTASSIUM (22s,16p) -> [5s,4p] S K 0.00182801 31594.42000000 0.01399403 4744.33000000 0.06887129 1080.41900000 0.23697600 304.23380000 0.48290400 97.24586000 0.34047950 33.02495000 L K -0.00250298 622.76250000 0.00409464 -0.03315550 147.88390000 0.03145199 -0.12263870 47.32735000 0.13515580 0.05353643 17.51495000 0.33905000 0.61938600 6.92272200 0.46294550 0.43458780 2.76827700 0.22426380 L K 0.01277689 11.84802000 -0.01221377 0.20987670 4.07921100 -0.00690054 -0.00309527 1.76348100 0.20074660 -0.55938840 0.78892700 0.42813320 -0.51347600 0.35038700 0.39701560 -0.06598035 0.14634400 0.11047180 L K -0.05237772 0.71680100 0.03164300 -0.27985030 0.23374100 -0.04046160 1.14154700 0.03867500 1.01202900 L K 1.00000000 0.01652100 1.00000000 # CALCIUM (22s,16p) -> [5s,4p] S CA 0.00181350 35264.86000000 0.01388493 5295.50300000 0.06836162 1206.02000000 0.23561880 339.68390000 0.48206390 108.62640000 0.34298190 36.92103000 L CA 0.00244823 706.30960000 0.00402037 0.03241504 167.81870000 0.03100601 0.12262190 53.82558000 0.13372790 -0.04316965 20.01638000 0.33679830 -0.61269950 7.97027900 0.46312810 -0.44875400 3.21205900 0.22575320 L CA 0.01084500 14.19518000 -0.01289621 0.20883330 4.88082800 -0.01025198 0.03150338 2.16039000 0.19597810 -0.55265180 0.98789900 0.43579330 -0.54379970 0.44951700 0.39964520 -0.06669342 0.18738700 0.09713636 L CA -0.04439720 1.03227100 -0.42986210 -0.32845630 0.38117100 0.00693583 1.16301000 0.06513100 0.97059330 L CA 1.00000000 0.02601000 1.00000000 # SCANDIUM (22s,16p,4d) -> [5s,4p,2d] S SC 0.00180326 39088.98000000 0.01380769 5869.79200000 0.06800396 1336.91000000 0.23470990 376.60310000 0.48156900 120.46790000 0.34456520 40.98032000 L SC 0.00245186 786.28520000 0.00403953 0.03259579 186.88700000 0.03122570 0.12382420 60.00935000 0.13498330 -0.04359890 22.25883000 0.34247930 -0.61771810 8.88514900 0.46231130 -0.44328230 3.60921100 0.21775240 L SC -0.00258630 29.84355000 -0.00609665 0.07188424 9.54238300 -0.02628884 0.25032600 4.05679000 0.05091001 -0.29910030 1.70470300 0.37980970 -0.74468180 0.70623400 0.51708830 -0.17997760 0.27953600 0.18297720 L SC 0.06482978 1.06560900 -0.29384400 0.32537560 0.42593300 0.09235323 -1.17080600 0.07632000 0.98479300 L SC 1.00000000 0.02959400 1.00000000 D SC 0.08747672 11.14701000 0.37956350 2.82104300 0.71803930 0.81962000 D SC 1.00000000 0.22146800 # TITANIUM (22s,16p,4d) -> [5s,4p,2d] S TI 0.00179187 43152.95000000 0.01372392 6479.57100000 0.06762830 1475.67500000 0.23376420 415.69910000 0.48106960 133.00060000 0.34622800 45.27222000 L TI 0.00243101 874.68260000 0.00401768 0.03233027 207.97850000 0.03113966 0.12425200 66.87918000 0.13490770 -0.03903905 24.87347000 0.34316720 -0.61717890 9.96844100 0.46257600 -0.44730970 4.06382600 0.21546030 L TI -0.00294036 33.64363000 -0.00631162 0.07163103 10.87565000 -0.02697638 0.25289150 4.62822500 0.05316847 -0.29664010 1.95012600 0.38455490 -0.74322150 0.80945200 0.51276620 -0.18535200 0.32047400 0.18111350 L TI 0.06351465 1.22414800 -0.21120700 0.31514040 0.48426300 0.07771998 -1.16259500 0.08409600 0.98982140 L TI 1.00000000 0.03203600 1.00000000 D TI 0.08589418 13.69085000 0.37846710 3.51315400 0.71612390 1.04043400 D TI 1.00000000 0.28696200 # VANADIUM (22s,16p,4d) -> [5s,4p,2d] S V 0.00178451 47354.33000000 0.01366754 7110.78700000 0.06736122 1619.59100000 0.23305520 456.33790000 0.48063160 146.06060000 0.34748020 49.75791000 L V 0.00241060 968.14840000 0.00399500 0.03207243 230.28210000 0.03104061 0.12459420 74.14591000 0.13477470 -0.03482177 27.64107000 0.34372790 -0.61673740 11.11475000 0.46287590 -0.45098440 4.54311300 0.21355470 L V -0.00323320 37.64050000 -0.00649406 0.07130744 12.28238000 -0.02753453 0.25438200 5.23336600 0.05516284 -0.29338870 2.20895000 0.38796720 -0.74156950 0.91788000 0.50902580 -0.19094100 0.36341200 0.18038400 L V 0.06139703 1.39278100 -0.18912650 0.30611300 0.54391300 0.08005453 -1.15489000 0.09147600 0.98773990 L V 1.00000000 0.03431200 1.00000000 D V 0.08599899 16.05025000 0.38029960 4.16006300 0.71276590 1.24326500 D V 1.00000000 0.34427700 # CHROMIUM (22s,16p,4d) -> [5s,4p,2d] S CR 0.00177618 51789.81000000 0.01360476 7776.84900000 0.06706925 1771.38500000 0.23231040 499.15880000 0.48024100 159.79820000 0.34876530 54.47021000 L CR 0.00239967 1064.32800000 0.00398700 0.03194886 253.21380000 0.03104662 0.12508680 81.60924000 0.13505180 -0.03221866 30.48193000 0.34488650 -0.61722840 12.29439000 0.46285710 -0.45259360 5.03772200 0.21104260 L CR -0.00345422 41.56291000 -0.00672250 0.07218428 13.67627000 -0.02806471 0.25448200 5.84439000 0.05820028 -0.29345340 2.47160900 0.39169880 -0.73854550 1.02830800 0.50478230 -0.19471570 0.40725000 0.17902900 L CR 0.05892219 1.57146400 -0.19301000 0.29760550 0.60558000 0.09605620 -1.14750600 0.09856100 0.98176090 L CR 1.00000000 0.03645900 1.00000000 D CR 0.08650816 18.41930000 0.38266990 4.81266100 0.70937720 1.44644700 D CR 1.00000000 0.40041300 # MANGANESE (22s,16p,4d) -> [5s,4p,2d] S MN 0.00177158 56347.14000000 0.01357081 8460.94300000 0.06690605 1927.32500000 0.23185410 543.23430000 0.47990460 173.99050000 0.34957370 59.36005000 L MN 0.00238875 1165.41200000 0.00397732 0.03181708 277.32760000 0.03103112 0.12546700 89.47278000 0.13518940 -0.02955431 33.48256000 0.34573870 -0.61751600 13.54037000 0.46292050 -0.45444580 5.55797200 0.20905920 L MN -0.00366586 45.83532000 -0.00688758 0.07231971 15.18777000 -0.02846816 0.25444860 6.50071000 0.06031832 -0.29103800 2.75158300 0.39389610 -0.73598600 1.14540400 0.50137690 -0.19976170 0.45368700 0.17922640 L MN 0.05628572 1.75799900 -0.50350240 0.28974910 0.66702200 0.23450110 -1.14065300 0.10512900 0.91412570 L MN 1.00000000 0.03841800 1.00000000 D MN 0.08672702 20.94355000 0.38418830 5.51048600 0.70690710 1.66503800 D MN 1.00000000 0.46173300 # IRON (22s,16p,4d) -> [5s,4p,2d] S FE 0.00176611 61132.62000000 0.01353038 9179.34200000 0.06673128 2090.85700000 0.23148230 589.24790000 0.47970580 188.75430000 0.35019760 64.44629000 L FE 0.00243801 1259.98000000 0.00402802 0.03224048 299.87610000 0.03144647 0.12657240 96.84917000 0.13683170 -0.03139902 36.31020000 0.34872360 -0.62075930 14.72996000 0.46179310 -0.45029140 6.06607500 0.20430580 L FE -0.00387326 50.43485000 -0.00701713 0.07196598 16.83929000 -0.02877660 0.25565910 7.19208600 0.06181383 -0.28828370 3.05342000 0.39549460 -0.73428220 1.27364300 0.49890590 -0.20493530 0.50409100 0.17912510 L FE 0.05694869 1.95031600 -0.45937960 0.28829150 0.73672100 0.28521390 -1.13815900 0.11417700 0.90764850 L FE 1.00000000 0.04114800 1.00000000 D FE 0.08876935 23.14994000 0.38963190 6.12236800 0.70148160 1.84660100 D FE 1.00000000 0.50436100 # COBALT (22s,16p,4d) -> [5s,4p,2d] S CO 0.00175979 66148.99000000 0.01348162 9933.07700000 0.06649342 2262.81600000 0.23079390 637.91540000 0.47929190 204.41220000 0.35140970 69.82538000 L CO 0.00237628 1378.84100000 0.00397149 0.03167450 328.26940000 0.03108174 0.12628880 106.09460000 0.13574390 -0.02584552 39.83275000 0.34768270 -0.61834910 16.18622000 0.46263400 -0.45670080 6.66778800 0.20516320 L CO -0.00399300 54.52355000 -0.00729077 0.07409663 18.29783000 -0.02926027 0.25420000 7.86734800 0.06564150 -0.29216570 3.34053400 0.40006520 -0.73187030 1.39375600 0.49502360 -0.20407840 0.55132600 0.17582400 L CO 0.05379843 2.15194700 -0.21654960 0.27599710 0.81106300 0.12404880 -1.12969200 0.12101700 0.97240640 L CO 1.00000000 0.04303700 1.00000000 D CO 0.09004748 25.59306000 0.39317030 6.80099000 0.69768440 2.05164700 D CO 1.00000000 0.55567100 # NICKEL (22s,16p,4d) -> [5s,4p,2d] S NI 0.00175300 71396.35000000 0.01343122 10720.84000000 0.06627041 2442.12900000 0.23025080 688.42650000 0.47901860 220.61530000 0.35234440 75.39373000 L NI 0.00237071 1492.53200000 0.00396755 0.03160566 355.40130000 0.03109479 0.12663350 114.95340000 0.13595170 -0.02417037 43.22043000 0.34851360 -0.61877750 17.59710000 0.46254980 -0.45767700 7.25776500 0.20351860 L NI -0.00416200 59.35261000 -0.00742145 0.07425111 20.02181000 -0.02953410 0.25413600 8.61456100 0.06731852 -0.29034770 3.66053100 0.40166600 -0.73021210 1.52811100 0.49266230 -0.20760570 0.60405700 0.17568930 L NI 0.05157888 2.37927600 -0.18876630 0.27076110 0.88583900 0.10151990 -1.12477000 0.12852900 0.97909060 L NI 1.00000000 0.04519500 1.00000000 D NI 0.09098881 28.19147000 0.39582080 7.52358400 0.69471540 2.27122800 D NI 1.00000000 0.61160300 # COPPER (22s,16p,4d) -> [5s,4p,2d] S CU 0.00174816 76794.38000000 0.01339602 11530.70000000 0.06610885 2626.57500000 0.22982650 740.49030000 0.47876750 237.35280000 0.35307390 81.15818000 L CU 0.00236405 1610.81400000 0.00396331 0.03153635 383.63670000 0.03110223 0.12694520 124.17330000 0.13613500 -0.02262840 46.74678000 0.34929140 -0.61920800 19.06569000 0.46247800 -0.45853930 7.87156700 0.20201020 L CU -0.00433108 64.45732000 -0.00752373 0.07412307 21.85212000 -0.02975687 0.25421080 9.40534300 0.06849654 -0.28748430 3.99916800 0.40271410 -0.72914360 1.67029700 0.49084900 -0.21139510 0.65962700 0.17592680 L CU 0.05027577 2.60008800 -0.17029110 0.26500400 0.96309400 0.09310133 -1.12015500 0.13616100 0.98143360 L CU 1.00000000 0.04733200 1.00000000 D CU 0.09199905 30.85341000 0.39850210 8.26498500 0.69178970 2.49533200 D CU 1.00000000 0.66765800 # ZINC (22s,16p,4d) -> [5s,4p,2d] S ZN 0.00174333 82400.94000000 0.01335966 12372.55000000 0.06594365 2818.35100000 0.22941510 794.57170000 0.47854530 254.72320000 0.35377530 87.13880000 L ZN 0.00236146 1732.56900000 0.00396313 0.03150177 412.71490000 0.03113411 0.12727740 133.67800000 0.13639310 -0.02145928 50.38585000 0.35012660 -0.61976520 20.58358000 0.46231790 -0.45901800 8.50594000 0.20049950 L ZN -0.00444010 69.36492000 -0.00768926 0.07505253 23.62082000 -0.02997982 0.25331110 10.18471000 0.07082411 -0.28818970 4.33408200 0.40461410 -0.72670520 1.81091800 0.48823250 -0.21334390 0.71484100 0.17519700 L ZN 0.04898543 2.82384200 -0.15867630 0.25927930 1.03954300 0.08379327 -1.11571100 0.14326400 0.98405470 L ZN 1.00000000 0.04929600 1.00000000 D ZN 0.09262648 33.70764000 0.40029800 9.06110600 0.68966080 2.73838300 D ZN 1.00000000 0.73029400