%BASIS "6-31G" CARTESIAN basis:( %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 % 109, 1223 (1998) %** % Note: He and Ne are unpublished basis sets taken from the Gaussian % program % % % BASIS SET: (4s) -> [2s] hydrogen: "6-31G": [ (type: [am = s] {exp coef:0} = { 18.731137000 0.03349460 2.825393700 0.23472695 0.640121700 0.81375733 }) (type: [am = s] {exp coef:0} = { 0.161277800 1.00000000 }) ] % % BASIS SET: (4s) -> [2s] helium: "6-31G": [ (type: [am = s] {exp coef:0} = { 38.421634000 0.02376600 5.778030000 0.15467900 1.241774000 0.46963000 }) (type: [am = s] {exp coef:0} = { 0.297964000 1.00000000 }) ] % % BASIS SET: (10s,4p) -> [3s,2p] lithium: "6-31G": [ (type: [am = s] {exp coef:0} = { 642.418920000 0.00214260 96.798515000 0.01620890 22.091121000 0.07731560 6.201070300 0.24578600 1.935117700 0.47018900 0.636735800 0.34547080 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 2.324918400 -0.03509170 0.00894150 0.632430600 -0.19123280 0.14100950 0.079053400 1.08398780 0.94536370 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.035962000 1.00000000 1.00000000 }) ] % % BASIS SET: (10s,4p) -> [3s,2p] beryllium: "6-31G": [ (type: [am = s] {exp coef:0} = { 1264.585700000 0.00194480 189.936810000 0.01483510 43.159089000 0.07209060 12.098663000 0.23715420 3.806323200 0.46919870 1.272890300 0.35652020 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 3.196463100 -0.11264870 0.05598020 0.747813300 -0.22950640 0.26155060 0.219966300 1.18691670 0.79397230 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.082309900 1.00000000 1.00000000 }) ] % % BASIS SET: (10s,4p) -> [3s,2p] boron: "6-31G": [ (type: [am = s] {exp coef:0} = { 2068.882300000 0.00186630 310.649570000 0.01425150 70.683033000 0.06955160 19.861080000 0.23257290 6.299304800 0.46707870 2.127027000 0.36343140 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 4.727971000 -0.13039380 0.07459760 1.190337700 -0.13078890 0.30784670 0.359411700 1.13094440 0.74345680 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.126751200 1.00000000 1.00000000 }) ] % % BASIS SET: (10s,4p) -> [3s,2p] carbon: "6-31G": [ (type: [am = s] {exp coef:0} = { 3047.524900000 0.00183470 457.369510000 0.01403730 103.948690000 0.06884260 29.210155000 0.23218440 9.286663000 0.46794130 3.163927000 0.36231200 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 7.868272400 -0.11933240 0.06899910 1.881288500 -0.16085420 0.31642400 0.544249300 1.14345640 0.74430830 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.168714400 1.00000000 1.00000000 }) ] % % BASIS SET: (10s,4p) -> [3s,2p] nitrogen: "6-31G": [ (type: [am = s] {exp coef:0} = { 4173.511000000 0.00183480 627.457900000 0.01399500 142.902100000 0.06858700 40.234330000 0.23224100 12.820210000 0.46907000 4.390437000 0.36045500 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 11.626358000 -0.11496100 0.06758000 2.716280000 -0.16911800 0.32390700 0.772218000 1.14585200 0.74089500 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.212031300 1.00000000 1.00000000 }) ] % % BASIS SET: (10s,4p) -> [3s,2p] oxygen: "6-31G": [ (type: [am = s] {exp coef:0} = { 5484.671700000 0.00183110 825.234950000 0.01395010 188.046960000 0.06844510 52.964500000 0.23271430 16.897570000 0.47019300 5.799635300 0.35852090 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 15.539616000 -0.11077750 0.07087430 3.599933600 -0.14802630 0.33975280 1.013761800 1.13076700 0.72715860 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.270005800 1.00000000 1.00000000 }) ] % % BASIS SET: (10s,4p) -> [3s,2p] fluorine: "6-31G": [ (type: [am = s] {exp coef:0} = { 7001.713090000 0.00181962 1051.366090000 0.01391608 239.285690000 0.06840532 67.397445300 0.23318576 21.519957300 0.47126744 7.403101300 0.35661855 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 20.847952800 -0.10850698 0.07162872 4.808308340 -0.14645166 0.34591210 1.344069860 1.12868858 0.72246996 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.358151393 1.00000000 1.00000000 }) ] % % BASIS SET: (10s,4p) -> [3s,2p] neon: "6-31G": [ (type: [am = s] {exp coef:0} = { 8425.851530000 0.00188435 1268.519400000 0.01433690 289.621414000 0.07010962 81.859004000 0.23737327 26.251507900 0.47300713 9.094720510 0.34840124 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 26.532131000 -0.10711829 0.07190959 6.101755010 -0.14616382 0.34951337 1.696271530 1.12777350 0.71994051 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.445818700 1.00000000 1.00000000 }) ] % % BASIS SET: (16s,10p) -> [4s,3p] sodium: "6-31G": [ (type: [am = s] {exp coef:0} = { 9993.200000000 0.00193770 1499.890000000 0.01480700 341.951000000 0.07270600 94.679700000 0.25262900 29.734500000 0.49324200 10.006300000 0.31316900 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 150.963000000 -0.00354210 0.00500170 35.587800000 -0.04395900 0.03551100 11.168300000 -0.10975210 0.14282500 3.902010000 0.18739800 0.33862000 1.381770000 0.64669900 0.45157900 0.466382000 0.30605800 0.27327100 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.497966000 -0.24850300 -0.02302300 0.084353000 -0.13170400 0.95035900 0.066635000 1.23352000 0.05985800 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.025954400 1.00000000 1.00000000 }) ] % % BASIS SET: (16s,10p) -> [4s,3p] magnesium: "6-31G": [ (type: [am = s] {exp coef:0} = { 11722.800000000 0.00197780 1759.930000000 0.01511400 400.846000000 0.07391100 112.807000000 0.24919100 35.999700000 0.48792800 12.182800000 0.31966200 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 189.180000000 -0.00323720 0.00492810 45.211900000 -0.04100800 0.03498900 14.356300000 -0.11260000 0.14072500 5.138860000 0.14863300 0.33364200 1.906520000 0.61649700 0.44494000 0.705887000 0.36482900 0.26925400 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.929340000 -0.21229000 -0.02241900 0.269035000 -0.10798500 0.19227000 0.117379000 1.17584000 0.84618100 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.042106100 1.00000000 1.00000000 }) ] % % BASIS SET: (16s,10p) -> [4s,3p] aluminum: "6-31G": [ (type: [am = s] {exp coef:0} = { 13983.100000000 0.00194267 2098.750000000 0.01485990 477.705000000 0.07284940 134.360000000 0.24683000 42.870900000 0.48725800 14.518900000 0.32349600 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 239.668000000 -0.00292619 0.00460285 57.441900000 -0.03740800 0.03319900 18.285900000 -0.11448700 0.13628200 6.599140000 0.11563500 0.33047600 2.490490000 0.61259500 0.44914600 0.944540000 0.39379900 0.26570400 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 1.277900000 -0.22760600 -0.01751300 0.397590000 0.00144583 0.24453300 0.160095000 1.09279000 0.80493400 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.055657700 1.00000000 1.00000000 }) ] % % BASIS SET: (16s,10p) -> [4s,3p] silicon: "6-31G": [ (type: [am = s] {exp coef:0} = { 16115.900000000 0.00195948 2425.580000000 0.01492880 553.867000000 0.07284780 156.340000000 0.24613000 50.068300000 0.48591400 17.017800000 0.32500200 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 292.718000000 -0.00278094 0.00443826 69.873100000 -0.03571460 0.03266790 22.336300000 -0.11498500 0.13472100 8.150390000 0.09356340 0.32867800 3.134580000 0.60301700 0.44964000 1.225430000 0.41895900 0.26137200 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 1.727380000 -0.24463000 -0.01779510 0.572922000 0.00431572 0.25353900 0.222192000 1.09818000 0.80066900 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.077836900 1.00000000 1.00000000 }) ] % % BASIS SET: (16s,10p) -> [4s,3p] phosphorus: "6-31G": [ (type: [am = s] {exp coef:0} = { 19413.300000000 0.00185160 2909.420000000 0.01420620 661.364000000 0.06999950 185.759000000 0.24007900 59.194300000 0.48476200 20.031000000 0.33520000 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 339.478000000 -0.00278217 0.00456462 81.010100000 -0.03604990 0.03369360 25.878000000 -0.11663100 0.13975500 9.452210000 0.09683280 0.33936200 3.665660000 0.61441800 0.45092100 1.467460000 0.40379800 0.23858600 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 2.156230000 -0.25292300 -0.01776530 0.748997000 0.03285170 0.27405800 0.283145000 1.08125000 0.78542100 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.099831700 1.00000000 1.00000000 }) ] % % BASIS SET: (16s,10p) -> [4s,3p] sulfur: "6-31G": [ (type: [am = s] {exp coef:0} = { 21917.100000000 0.00186900 3301.490000000 0.01423000 754.146000000 0.06969600 212.711000000 0.23848700 67.989600000 0.48330700 23.051500000 0.33807400 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 423.735000000 -0.00237670 0.00406100 100.710000000 -0.03169300 0.03068100 32.159900000 -0.11331700 0.13045200 11.807900000 0.05609000 0.32720500 4.631100000 0.59225500 0.45285100 1.870250000 0.45500600 0.25604200 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 2.615840000 -0.25037400 -0.01451100 0.922167000 0.06695700 0.31026300 0.341287000 1.05451000 0.75448300 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.117167000 1.00000000 1.00000000 }) ] % % BASIS SET: (16s,10p) -> [4s,3p] chlorine: "6-31G": [ (type: [am = s] {exp coef:0} = { 25180.100000000 0.00183300 3780.350000000 0.01403400 860.474000000 0.06909700 242.145000000 0.23745200 77.334900000 0.48303400 26.247000000 0.33985600 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 491.765000000 -0.00229740 0.00398940 116.984000000 -0.03071400 0.03031800 37.415300000 -0.11252800 0.12988000 13.783400000 0.04501600 0.32795100 5.452150000 0.58935300 0.45352700 2.225880000 0.46520600 0.25215400 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 3.186490000 -0.25183000 -0.01429900 1.144270000 0.06158900 0.32357200 0.420377000 1.06018000 0.74350700 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.142657000 1.00000000 1.00000000 }) ] % % BASIS SET: (16s,10p) -> [4s,3p] argon: "6-31G": [ (type: [am = s] {exp coef:0} = { 28348.300000000 0.00182526 4257.620000000 0.01396860 969.857000000 0.06870730 273.263000000 0.23620400 87.369500000 0.48221400 29.686700000 0.34204300 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 575.891000000 -0.00215972 0.00380665 136.816000000 -0.02907750 0.02923050 43.809800000 -0.11082700 0.12646700 16.209400000 0.02769990 0.32351000 6.460840000 0.57761300 0.45489600 2.651140000 0.48868800 0.25663000 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 3.860280000 -0.25559200 -0.01591970 1.413730000 0.03780660 0.32464600 0.516646000 1.08056000 0.74399000 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.173888000 1.00000000 1.00000000 }) ] % % BASIS SET: (22s,16p) -> [5s,4p] potassium: "6-31G": [ (type: [am = s] {exp coef:0} = { 31594.420000000 0.00182801 4744.330000000 0.01399403 1080.419000000 0.06887129 304.233800000 0.23697600 97.245860000 0.48290400 33.024950000 0.34047950 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 622.762500000 -0.00250298 0.00409464 147.883900000 -0.03315550 0.03145199 47.327350000 -0.12263870 0.13515580 17.514950000 0.05353643 0.33905000 6.922722000 0.61938600 0.46294550 2.768277000 0.43458780 0.22426380 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 11.848020000 0.01277689 -0.01221377 4.079211000 0.20987670 -0.00690054 1.763481000 -0.00309527 0.20074660 0.788927000 -0.55938840 0.42813320 0.350387000 -0.51347600 0.39701560 0.146344000 -0.06598035 0.11047180 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.716801000 -0.05237772 0.03164300 0.233741000 -0.27985030 -0.04046160 0.038675000 1.14154700 1.01202900 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.016521000 1.00000000 1.00000000 }) ] % % BASIS SET: (22s,16p) -> [5s,4p] calcium: "6-31G": [ (type: [am = s] {exp coef:0} = { 35264.860000000 0.00181350 5295.503000000 0.01388493 1206.020000000 0.06836162 339.683900000 0.23561880 108.626400000 0.48206390 36.921030000 0.34298190 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 706.309600000 0.00244823 0.00402037 167.818700000 0.03241504 0.03100601 53.825580000 0.12262190 0.13372790 20.016380000 -0.04316965 0.33679830 7.970279000 -0.61269950 0.46312810 3.212059000 -0.44875400 0.22575320 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 14.195180000 0.01084500 -0.01289621 4.880828000 0.20883330 -0.01025198 2.160390000 0.03150338 0.19597810 0.987899000 -0.55265180 0.43579330 0.449517000 -0.54379970 0.39964520 0.187387000 -0.06669342 0.09713636 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 1.032271000 -0.04439720 -0.42986210 0.381171000 -0.32845630 0.00693583 0.065131000 1.16301000 0.97059330 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.026010000 1.00000000 1.00000000 }) ] % % BASIS SET: (22s,16p,4d) -> [5s,4p,2d] scandium: "6-31G": [ (type: [am = s] {exp coef:0} = { 39088.980000000 0.00180326 5869.792000000 0.01380769 1336.910000000 0.06800396 376.603100000 0.23470990 120.467900000 0.48156900 40.980320000 0.34456520 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 786.285200000 0.00245186 0.00403953 186.887000000 0.03259579 0.03122570 60.009350000 0.12382420 0.13498330 22.258830000 -0.04359890 0.34247930 8.885149000 -0.61771810 0.46231130 3.609211000 -0.44328230 0.21775240 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 29.843550000 -0.00258630 -0.00609665 9.542383000 0.07188424 -0.02628884 4.056790000 0.25032600 0.05091001 1.704703000 -0.29910030 0.37980970 0.706234000 -0.74468180 0.51708830 0.279536000 -0.17997760 0.18297720 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 1.065609000 0.06482978 -0.29384400 0.425933000 0.32537560 0.09235323 0.076320000 -1.17080600 0.98479300 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.029594000 1.00000000 1.00000000 }) (type: [am = d] {exp coef:0} = { 11.147010000 0.08747672 2.821043000 0.37956350 0.819620000 0.71803930 }) (type: [am = d] {exp coef:0} = { 0.221468000 1.00000000 }) ] % % BASIS SET: (22s,16p,4d) -> [5s,4p,2d] titanium: "6-31G": [ (type: [am = s] {exp coef:0} = { 43152.950000000 0.00179187 6479.571000000 0.01372392 1475.675000000 0.06762830 415.699100000 0.23376420 133.000600000 0.48106960 45.272220000 0.34622800 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 874.682600000 0.00243101 0.00401768 207.978500000 0.03233027 0.03113966 66.879180000 0.12425200 0.13490770 24.873470000 -0.03903905 0.34316720 9.968441000 -0.61717890 0.46257600 4.063826000 -0.44730970 0.21546030 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 33.643630000 -0.00294036 -0.00631162 10.875650000 0.07163103 -0.02697638 4.628225000 0.25289150 0.05316847 1.950126000 -0.29664010 0.38455490 0.809452000 -0.74322150 0.51276620 0.320474000 -0.18535200 0.18111350 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 1.224148000 0.06351465 -0.21120700 0.484263000 0.31514040 0.07771998 0.084096000 -1.16259500 0.98982140 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.032036000 1.00000000 1.00000000 }) (type: [am = d] {exp coef:0} = { 13.690850000 0.08589418 3.513154000 0.37846710 1.040434000 0.71612390 }) (type: [am = d] {exp coef:0} = { 0.286962000 1.00000000 }) ] % % BASIS SET: (22s,16p,4d) -> [5s,4p,2d] vanadium: "6-31G": [ (type: [am = s] {exp coef:0} = { 47354.330000000 0.00178451 7110.787000000 0.01366754 1619.591000000 0.06736122 456.337900000 0.23305520 146.060600000 0.48063160 49.757910000 0.34748020 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 968.148400000 0.00241060 0.00399500 230.282100000 0.03207243 0.03104061 74.145910000 0.12459420 0.13477470 27.641070000 -0.03482177 0.34372790 11.114750000 -0.61673740 0.46287590 4.543113000 -0.45098440 0.21355470 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 37.640500000 -0.00323320 -0.00649406 12.282380000 0.07130744 -0.02753453 5.233366000 0.25438200 0.05516284 2.208950000 -0.29338870 0.38796720 0.917880000 -0.74156950 0.50902580 0.363412000 -0.19094100 0.18038400 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 1.392781000 0.06139703 -0.18912650 0.543913000 0.30611300 0.08005453 0.091476000 -1.15489000 0.98773990 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.034312000 1.00000000 1.00000000 }) (type: [am = d] {exp coef:0} = { 16.050250000 0.08599899 4.160063000 0.38029960 1.243265000 0.71276590 }) (type: [am = d] {exp coef:0} = { 0.344277000 1.00000000 }) ] % % BASIS SET: (22s,16p,4d) -> [5s,4p,2d] chromium: "6-31G": [ (type: [am = s] {exp coef:0} = { 51789.810000000 0.00177618 7776.849000000 0.01360476 1771.385000000 0.06706925 499.158800000 0.23231040 159.798200000 0.48024100 54.470210000 0.34876530 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 1064.328000000 0.00239967 0.00398700 253.213800000 0.03194886 0.03104662 81.609240000 0.12508680 0.13505180 30.481930000 -0.03221866 0.34488650 12.294390000 -0.61722840 0.46285710 5.037722000 -0.45259360 0.21104260 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 41.562910000 -0.00345422 -0.00672250 13.676270000 0.07218428 -0.02806471 5.844390000 0.25448200 0.05820028 2.471609000 -0.29345340 0.39169880 1.028308000 -0.73854550 0.50478230 0.407250000 -0.19471570 0.17902900 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 1.571464000 0.05892219 -0.19301000 0.605580000 0.29760550 0.09605620 0.098561000 -1.14750600 0.98176090 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.036459000 1.00000000 1.00000000 }) (type: [am = d] {exp coef:0} = { 18.419300000 0.08650816 4.812661000 0.38266990 1.446447000 0.70937720 }) (type: [am = d] {exp coef:0} = { 0.400413000 1.00000000 }) ] % % BASIS SET: (22s,16p,4d) -> [5s,4p,2d] manganese: "6-31G": [ (type: [am = s] {exp coef:0} = { 56347.140000000 0.00177158 8460.943000000 0.01357081 1927.325000000 0.06690605 543.234300000 0.23185410 173.990500000 0.47990460 59.360050000 0.34957370 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 1165.412000000 0.00238875 0.00397732 277.327600000 0.03181708 0.03103112 89.472780000 0.12546700 0.13518940 33.482560000 -0.02955431 0.34573870 13.540370000 -0.61751600 0.46292050 5.557972000 -0.45444580 0.20905920 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 45.835320000 -0.00366586 -0.00688758 15.187770000 0.07231971 -0.02846816 6.500710000 0.25444860 0.06031832 2.751583000 -0.29103800 0.39389610 1.145404000 -0.73598600 0.50137690 0.453687000 -0.19976170 0.17922640 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 1.757999000 0.05628572 -0.50350240 0.667022000 0.28974910 0.23450110 0.105129000 -1.14065300 0.91412570 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.038418000 1.00000000 1.00000000 }) (type: [am = d] {exp coef:0} = { 20.943550000 0.08672702 5.510486000 0.38418830 1.665038000 0.70690710 }) (type: [am = d] {exp coef:0} = { 0.461733000 1.00000000 }) ] % % BASIS SET: (22s,16p,4d) -> [5s,4p,2d] iron: "6-31G": [ (type: [am = s] {exp coef:0} = { 61132.620000000 0.00176611 9179.342000000 0.01353038 2090.857000000 0.06673128 589.247900000 0.23148230 188.754300000 0.47970580 64.446290000 0.35019760 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 1259.980000000 0.00243801 0.00402802 299.876100000 0.03224048 0.03144647 96.849170000 0.12657240 0.13683170 36.310200000 -0.03139902 0.34872360 14.729960000 -0.62075930 0.46179310 6.066075000 -0.45029140 0.20430580 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 50.434850000 -0.00387326 -0.00701713 16.839290000 0.07196598 -0.02877660 7.192086000 0.25565910 0.06181383 3.053420000 -0.28828370 0.39549460 1.273643000 -0.73428220 0.49890590 0.504091000 -0.20493530 0.17912510 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 1.950316000 0.05694869 -0.45937960 0.736721000 0.28829150 0.28521390 0.114177000 -1.13815900 0.90764850 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.041148000 1.00000000 1.00000000 }) (type: [am = d] {exp coef:0} = { 23.149940000 0.08876935 6.122368000 0.38963190 1.846601000 0.70148160 }) (type: [am = d] {exp coef:0} = { 0.504361000 1.00000000 }) ] % % BASIS SET: (22s,16p,4d) -> [5s,4p,2d] cobalt: "6-31G": [ (type: [am = s] {exp coef:0} = { 66148.990000000 0.00175979 9933.077000000 0.01348162 2262.816000000 0.06649342 637.915400000 0.23079390 204.412200000 0.47929190 69.825380000 0.35140970 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 1378.841000000 0.00237628 0.00397149 328.269400000 0.03167450 0.03108174 106.094600000 0.12628880 0.13574390 39.832750000 -0.02584552 0.34768270 16.186220000 -0.61834910 0.46263400 6.667788000 -0.45670080 0.20516320 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 54.523550000 -0.00399300 -0.00729077 18.297830000 0.07409663 -0.02926027 7.867348000 0.25420000 0.06564150 3.340534000 -0.29216570 0.40006520 1.393756000 -0.73187030 0.49502360 0.551326000 -0.20407840 0.17582400 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 2.151947000 0.05379843 -0.21654960 0.811063000 0.27599710 0.12404880 0.121017000 -1.12969200 0.97240640 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.043037000 1.00000000 1.00000000 }) (type: [am = d] {exp coef:0} = { 25.593060000 0.09004748 6.800990000 0.39317030 2.051647000 0.69768440 }) (type: [am = d] {exp coef:0} = { 0.555671000 1.00000000 }) ] % % BASIS SET: (22s,16p,4d) -> [5s,4p,2d] nickel: "6-31G": [ (type: [am = s] {exp coef:0} = { 71396.350000000 0.00175300 10720.840000000 0.01343122 2442.129000000 0.06627041 688.426500000 0.23025080 220.615300000 0.47901860 75.393730000 0.35234440 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 1492.532000000 0.00237071 0.00396755 355.401300000 0.03160566 0.03109479 114.953400000 0.12663350 0.13595170 43.220430000 -0.02417037 0.34851360 17.597100000 -0.61877750 0.46254980 7.257765000 -0.45767700 0.20351860 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 59.352610000 -0.00416200 -0.00742145 20.021810000 0.07425111 -0.02953410 8.614561000 0.25413600 0.06731852 3.660531000 -0.29034770 0.40166600 1.528111000 -0.73021210 0.49266230 0.604057000 -0.20760570 0.17568930 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 2.379276000 0.05157888 -0.18876630 0.885839000 0.27076110 0.10151990 0.128529000 -1.12477000 0.97909060 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.045195000 1.00000000 1.00000000 }) (type: [am = d] {exp coef:0} = { 28.191470000 0.09098881 7.523584000 0.39582080 2.271228000 0.69471540 }) (type: [am = d] {exp coef:0} = { 0.611603000 1.00000000 }) ] % % BASIS SET: (22s,16p,4d) -> [5s,4p,2d] copper: "6-31G": [ (type: [am = s] {exp coef:0} = { 76794.380000000 0.00174816 11530.700000000 0.01339602 2626.575000000 0.06610885 740.490300000 0.22982650 237.352800000 0.47876750 81.158180000 0.35307390 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 1610.814000000 0.00236405 0.00396331 383.636700000 0.03153635 0.03110223 124.173300000 0.12694520 0.13613500 46.746780000 -0.02262840 0.34929140 19.065690000 -0.61920800 0.46247800 7.871567000 -0.45853930 0.20201020 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 64.457320000 -0.00433108 -0.00752373 21.852120000 0.07412307 -0.02975687 9.405343000 0.25421080 0.06849654 3.999168000 -0.28748430 0.40271410 1.670297000 -0.72914360 0.49084900 0.659627000 -0.21139510 0.17592680 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 2.600088000 0.05027577 -0.17029110 0.963094000 0.26500400 0.09310133 0.136161000 -1.12015500 0.98143360 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.047332000 1.00000000 1.00000000 }) (type: [am = d] {exp coef:0} = { 30.853410000 0.09199905 8.264985000 0.39850210 2.495332000 0.69178970 }) (type: [am = d] {exp coef:0} = { 0.667658000 1.00000000 }) ] % % BASIS SET: (22s,16p,4d) -> [5s,4p,2d] zinc: "6-31G": [ (type: [am = s] {exp coef:0} = { 82400.940000000 0.00174333 12372.550000000 0.01335966 2818.351000000 0.06594365 794.571700000 0.22941510 254.723200000 0.47854530 87.138800000 0.35377530 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 1732.569000000 0.00236146 0.00396313 412.714900000 0.03150177 0.03113411 133.678000000 0.12727740 0.13639310 50.385850000 -0.02145928 0.35012660 20.583580000 -0.61976520 0.46231790 8.505940000 -0.45901800 0.20049950 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 69.364920000 -0.00444010 -0.00768926 23.620820000 0.07505253 -0.02997982 10.184710000 0.25331110 0.07082411 4.334082000 -0.28818970 0.40461410 1.810918000 -0.72670520 0.48823250 0.714841000 -0.21334390 0.17519700 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 2.823842000 0.04898543 -0.15867630 1.039543000 0.25927930 0.08379327 0.143264000 -1.11571100 0.98405470 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.049296000 1.00000000 1.00000000 }) (type: [am = d] {exp coef:0} = { 33.707640000 0.09262648 9.061106000 0.40029800 2.738383000 0.68966080 }) (type: [am = d] {exp coef:0} = { 0.730294000 1.00000000 }) ] )