%BASIS "3-21G" CARTESIAN basis:( %Elements References %-------- ---------- % H - Ne: J.S. Binkley, J.A. Pople, W.J. Hehre, J. Am. Chem. Soc 102 939 (1980) %Na - Ar: M.S. Gordon, J.S. Binkley, J.A. Pople, W.J. Pietro and W.J. Hehre, % J. Am. Chem. Soc. 104, 2797 (1983). % K - Ca: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 7, 359 (1986). %Ga - Kr: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 7, 359 (1986). %Sc - Zn: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 8, 861 (1987). % Y - Cd: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 8, 880 (1987). %Cs : A 3-21G quality set derived from the Huzinage MIDI basis sets. % E.D. Glendening and D. Feller, J. Phys. Chem. 99, 3060 (1995) % % % BASIS SET: (3s) -> [2s] hydrogen: "3-21G": [ (type: [am = s] {exp coef:0} = { 5.447178000 0.15628500 0.824547000 0.90469100 }) (type: [am = s] {exp coef:0} = { 0.183192000 1.00000000 }) ] % % BASIS SET: (3s) -> [2s] helium: "3-21G": [ (type: [am = s] {exp coef:0} = { 13.626700000 0.17523000 1.999350000 0.89348300 }) (type: [am = s] {exp coef:0} = { 0.382993000 1.00000000 }) ] % % BASIS SET: (6s,3p) -> [3s,2p] lithium: "3-21G": [ (type: [am = s] {exp coef:0} = { 36.838200000 0.06966860 5.481720000 0.38134600 1.113270000 0.68170200 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.540205000 -0.26312700 0.16154600 0.102255000 1.14339000 0.91566300 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.028565000 1.00000000 1.00000000 }) ] % % BASIS SET: (6s,3p) -> [3s,2p] beryllium: "3-21G": [ (type: [am = s] {exp coef:0} = { 71.887600000 0.06442630 10.728900000 0.36609600 2.222050000 0.69593400 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 1.295480000 -0.42106400 0.20513200 0.268881000 1.22407000 0.88252800 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.077350000 1.00000000 1.00000000 }) ] % % BASIS SET: (6s,3p) -> [3s,2p] boron: "3-21G": [ (type: [am = s] {exp coef:0} = { 116.434000000 0.06296050 17.431400000 0.36330400 3.680160000 0.69725500 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 2.281870000 -0.36866200 0.23115200 0.465248000 1.19944000 0.86676400 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.124328000 1.00000000 1.00000000 }) ] % % BASIS SET: (6s,3p) -> [3s,2p] carbon: "3-21G": [ (type: [am = s] {exp coef:0} = { 172.256000000 0.06176690 25.910900000 0.35879400 5.533350000 0.70071300 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 3.664980000 -0.39589700 0.23646000 0.770545000 1.21584000 0.86061900 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.195857000 1.00000000 1.00000000 }) ] % % BASIS SET: (6s,3p) -> [3s,2p] nitrogen: "3-21G": [ (type: [am = s] {exp coef:0} = { 242.766000000 0.05986570 36.485100000 0.35295500 7.814490000 0.70651300 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 5.425220000 -0.41330100 0.23797200 1.149150000 1.22442000 0.85895300 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.283205000 1.00000000 1.00000000 }) ] % % BASIS SET: (6s,3p) -> [3s,2p] oxygen: "3-21G": [ (type: [am = s] {exp coef:0} = { 322.037000000 0.05923940 48.430800000 0.35150000 10.420600000 0.70765800 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 7.402940000 -0.40445300 0.24458600 1.576200000 1.22156000 0.85395500 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.373684000 1.00000000 1.00000000 }) ] % % BASIS SET: (6s,3p) -> [3s,2p] fluorine: "3-21G": [ (type: [am = s] {exp coef:0} = { 413.801000000 0.05854830 62.244600000 0.34930800 13.434000000 0.70963200 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 9.777590000 -0.40732700 0.24668000 2.086170000 1.22314000 0.85232100 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.482383000 1.00000000 1.00000000 }) ] % % BASIS SET: (6s,3p) -> [3s,2p] neon: "3-21G": [ (type: [am = s] {exp coef:0} = { 515.724000000 0.05814300 77.653800000 0.34795100 16.813600000 0.71071400 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 12.483000000 -0.40992200 0.24746000 2.664510000 1.22431000 0.85174300 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.606250000 1.00000000 1.00000000 }) ] % % BASIS SET: (9s,6p) -> [4s,3p] sodium: "3-21G": [ (type: [am = s] {exp coef:0} = { 547.613000000 0.06749110 82.067800000 0.39350500 17.691700000 0.66560500 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 17.540700000 -0.11193700 0.12823300 3.793980000 0.25465400 0.47153300 0.906441000 0.84441700 0.60427300 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.501824000 -0.21966000 0.00906650 0.060945800 1.08912000 0.99720200 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.024434900 1.00000000 1.00000000 }) ] % % BASIS SET: (9s,6p) -> [4s,3p] magnesium: "3-21G": [ (type: [am = s] {exp coef:0} = { 652.841000000 0.06759820 98.380500000 0.39177800 21.299600000 0.66666100 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 23.372700000 -0.11024600 0.12101400 5.199530000 0.18411900 0.46281000 1.315080000 0.89639900 0.60690700 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.611349000 -0.36110100 0.02426330 0.141841000 1.21505000 0.98667300 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.046401100 1.00000000 1.00000000 }) ] % % BASIS SET: (9s,6p) -> [4s,3p] aluminum: "3-21G": [ (type: [am = s] {exp coef:0} = { 775.737000000 0.06683470 116.952000000 0.38906100 25.332600000 0.66946800 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 29.479600000 -0.10790200 0.11757400 6.633140000 0.14624500 0.46117400 1.726750000 0.92373000 0.60553500 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.946160000 -0.32032700 0.05193830 0.202506000 1.18412000 0.97266000 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.063908800 1.00000000 1.00000000 }) ] % % BASIS SET: (9s,6p) -> [4s,3p] silicon: "3-21G": [ (type: [am = s] {exp coef:0} = { 910.655000000 0.06608230 137.336000000 0.38622900 29.760100000 0.67238000 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 36.671600000 -0.10451100 0.11335500 8.317290000 0.10741000 0.45757800 2.216450000 0.95144600 0.60742700 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 1.079130000 -0.37610800 0.06710300 0.302422000 1.25165000 0.95688300 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.093339200 1.00000000 1.00000000 }) ] % % BASIS SET: (9s,6p) -> [4s,3p] phosphorus: "3-21G": [ (type: [am = s] {exp coef:0} = { 1054.900000000 0.06554100 159.195000000 0.38403600 34.530400000 0.67454100 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 44.286600000 -0.10213000 0.11085100 10.101900000 0.08159200 0.45649500 2.739970000 0.96978800 0.60693600 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 1.218650000 -0.37149500 0.09158200 0.395546000 1.27099000 0.93492400 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.122811000 1.00000000 1.00000000 }) ] % % BASIS SET: (9s,6p) -> [4s,3p] sulfur: "3-21G": [ (type: [am = s] {exp coef:0} = { 1210.620000000 0.06500700 182.747000000 0.38204000 39.667300000 0.67654500 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 52.223600000 -0.10031000 0.10964600 11.962900000 0.06508800 0.45764900 3.289110000 0.98145500 0.60426100 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 1.223840000 -0.28608900 0.16477700 0.457303000 1.22806000 0.87085500 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.142269000 1.00000000 1.00000000 }) ] % % BASIS SET: (9s,6p) -> [4s,3p] chlorine: "3-21G": [ (type: [am = s] {exp coef:0} = { 1376.400000000 0.06458270 207.857000000 0.38036300 45.155400000 0.67819000 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 60.801400000 -0.09876390 0.10859800 13.976500000 0.05113380 0.45868200 3.887100000 0.99133700 0.60196200 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 1.352990000 -0.22240100 0.21921600 0.526955000 1.18252000 0.82232100 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.166714000 1.00000000 1.00000000 }) ] % % BASIS SET: (9s,6p) -> [4s,3p] argon: "3-21G": [ (type: [am = s] {exp coef:0} = { 1553.710000000 0.06417070 234.678000000 0.37879700 51.012100000 0.67975200 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 70.045300000 -0.09746610 0.10761900 16.147300000 0.03905690 0.45957600 4.534920000 0.99991600 0.60004100 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 1.542090000 -0.17686600 0.25568700 0.607267000 1.14690000 0.78984200 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.195373000 1.00000000 1.00000000 }) ] % % BASIS SET: (12s,9p) -> [5s,4p] potassium: "3-21G": [ (type: [am = s] {exp coef:0} = { 1721.175500000 0.06487470 260.016330000 0.38085930 56.624554000 0.67736810 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 71.557200000 -0.10934290 0.13396540 15.438940000 0.11306400 0.53026730 4.474551000 0.94625750 0.51179920 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 4.121275000 -0.26997300 0.01994922 1.188621000 0.36463230 0.43402130 0.375674000 0.81075330 0.64532260 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.244577000 -0.26882500 0.00030810 0.038972000 1.12898300 0.99987870 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.016063000 1.00000000 1.00000000 }) ] % % BASIS SET: (12s,9p) -> [5s,4p] calcium: "3-21G": [ (type: [am = s] {exp coef:0} = { 1915.434800000 0.06462400 289.533240000 0.37983800 63.106352000 0.67832900 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 80.397440000 -0.10930300 0.13543300 17.330750000 0.10890000 0.53722200 5.083624000 0.94927700 0.50180400 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 4.782229000 -0.28160700 0.01900900 1.462558000 0.34105100 0.43603800 0.479223000 0.83810400 0.63867100 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.439682000 -0.26970500 0.00030800 0.059130000 1.11329300 0.99989600 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.023897000 1.00000000 1.00000000 }) ] % % BASIS SET: (12s,9p,3d) -> [5s,4p,2d] scandium: "3-21G": [ (type: [am = s] {exp coef:0} = { 2119.887000000 0.06442100 320.429900000 0.37916000 69.898930000 0.67896300 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 89.764500000 -0.10938400 0.13632800 19.385100000 0.10507000 0.54186000 5.731423000 0.95220500 0.49505500 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 5.491938000 -0.28521100 0.01761400 1.743742000 0.32415500 0.43364500 0.566227000 0.85659200 0.64255100 }) (type: [am = d] {exp coef:0} = { 5.722215000 0.26523600 1.360849000 0.85586100 }) (type: [am = d] {exp coef:0} = { 0.322652000 1.00000000 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.516802000 -0.26267800 0.00032700 0.067214000 1.10807900 0.99989300 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.025985000 1.00000000 1.00000000 }) ] % % BASIS SET: (12s,9p,3d) -> [5s,4p,2d] titanium: "3-21G": [ (type: [am = s] {exp coef:0} = { 2335.020000000 0.06421700 353.044100000 0.37841200 77.058450000 0.67968100 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 99.573870000 -0.10947200 0.13729700 21.546710000 0.10194300 0.54587500 6.413965000 0.95462200 0.48906800 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 6.238279000 -0.28613700 0.01923700 1.996108000 0.32182800 0.44044200 0.646490000 0.85955100 0.63562000 }) (type: [am = d] {exp coef:0} = { 7.083666000 0.26292100 1.709634000 0.85577200 }) (type: [am = d] {exp coef:0} = { 0.414123000 1.00000000 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.573285000 -0.24245000 0.00029200 0.073119000 1.10007500 0.99990700 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.026538000 1.00000000 1.00000000 }) ] % % BASIS SET: (12s,9p,3d) -> [5s,4p,2d] vanadium: "3-21G": [ (type: [am = s] {exp coef:0} = { 2563.877000000 0.06394800 387.534000000 0.37759400 84.598230000 0.68054200 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 109.793800000 -0.10983600 0.13842100 23.769210000 0.10070700 0.55048900 7.122961000 0.95563300 0.48241700 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 6.981204000 -0.28845900 0.02182100 2.219839000 0.33643600 0.45676200 0.719803000 0.84819000 0.61867500 }) (type: [am = d] {exp coef:0} = { 8.342917000 0.26406200 2.032944000 0.85396600 }) (type: [am = d] {exp coef:0} = { 0.495712000 1.00000000 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.631262000 -0.23649000 0.00019000 0.080062000 1.09772100 0.99994000 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.028865000 1.00000000 1.00000000 }) ] % % BASIS SET: (12s,9p,3d) -> [5s,4p,2d] chromium: "3-21G": [ (type: [am = s] {exp coef:0} = { 2798.294000000 0.06382400 423.137000000 0.37708400 92.438860000 0.68098900 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 120.280600000 -0.11777900 0.13987800 26.037270000 0.10143100 0.55598300 7.844172000 0.95719800 0.47481800 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 7.793276000 -0.28885700 0.02218500 2.497196000 0.33511500 0.46162500 0.805142000 0.85024800 0.61453900 }) (type: [am = d] {exp coef:0} = { 9.625339000 0.26559600 2.362264000 0.85215600 }) (type: [am = d] {exp coef:0} = { 0.577094000 1.00000000 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.703921000 -0.23225100 0.00018000 0.086162000 1.09367100 0.99994500 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.032199000 1.00000000 1.00000000 }) ] % % BASIS SET: (12s,9p,3d) -> [5s,4p,2d] manganese: "3-21G": [ (type: [am = s] {exp coef:0} = { 3041.686000000 0.06374500 460.090100000 0.37674900 100.595800000 0.68124700 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 131.767300000 -0.11029600 0.14045400 28.569150000 0.09819000 0.55780200 8.660501000 0.95765900 0.47150100 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 8.569081000 -0.29171400 0.02422400 2.768178000 0.34396300 0.46866000 0.887288000 0.84519800 0.60742100 }) (type: [am = d] {exp coef:0} = { 11.068840000 0.26527200 2.730707000 0.85179500 }) (type: [am = d] {exp coef:0} = { 0.668509000 1.00000000 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.767443000 -0.23000400 0.00030800 0.092025000 1.09145000 0.99990700 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.033265000 1.00000000 1.00000000 }) ] % % BASIS SET: (12s,9p,3d) -> [5s,4p,2d] iron: "3-21G": [ (type: [am = s] {exp coef:0} = { 3299.184000000 0.06358600 499.088600000 0.37620200 109.161400000 0.68178500 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 143.465200000 -0.11055200 0.14110100 31.168580000 0.09684700 0.56038700 9.483612000 0.95879700 0.46764400 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 9.464565000 -0.29205600 0.02376200 3.100373000 0.33752400 0.46891100 0.986493000 0.85194200 0.60831100 }) (type: [am = d] {exp coef:0} = { 12.354490000 0.26861100 3.055605000 0.84927200 }) (type: [am = d] {exp coef:0} = { 0.738591000 1.00000000 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.853412000 -0.22794400 -0.00042600 0.098812000 1.08828700 1.00012400 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.036442000 1.00000000 1.00000000 }) ] % % BASIS SET: (12s,9p,3d) -> [5s,4p,2d] cobalt: "3-21G": [ (type: [am = s] {exp coef:0} = { 3564.762000000 0.06348700 539.390800000 0.37581800 118.044900000 0.68212200 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 155.438200000 -0.11098700 0.14206400 33.815610000 0.09676700 0.56344400 10.333230000 0.95899200 0.46302400 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 10.381520000 -0.29226200 0.02631300 3.382714000 0.34325100 0.47691700 1.076954000 0.84696300 0.59915400 }) (type: [am = d] {exp coef:0} = { 13.740700000 0.27095500 3.408983000 0.84734200 }) (type: [am = d] {exp coef:0} = { 0.818641000 1.00000000 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.909015000 -0.21746000 0.00022800 0.105041000 1.08499800 0.99993400 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.037257000 1.00000000 1.00000000 }) ] % % BASIS SET: (12s,9p,3d) -> [5s,4p,2d] nickel: "3-21G": [ (type: [am = s] {exp coef:0} = { 3848.005000000 0.06326600 582.030700000 0.37517100 127.367400000 0.68282400 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 168.289600000 -0.11111500 0.14249000 36.656330000 0.09532400 0.56554700 11.232120000 0.96016100 0.45999300 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 11.358770000 -0.29206000 0.02613800 3.738846000 0.33754100 0.47659800 1.182463000 0.85253300 0.60038000 }) (type: [am = d] {exp coef:0} = { 15.220690000 0.27260600 3.786020000 0.84592800 }) (type: [am = d] {exp coef:0} = { 0.904557000 1.00000000 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.988904000 -0.21368700 0.00029400 0.111025000 1.08193300 0.99991700 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.039258000 1.00000000 1.00000000 }) ] % % BASIS SET: (12s,9p,3d) -> [5s,4p,2d] copper: "3-21G": [ (type: [am = s] {exp coef:0} = { 4134.302000000 0.06318800 625.491200000 0.37484500 136.955600000 0.68310000 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 181.496000000 -0.11132000 0.14308400 39.574310000 0.09448700 0.56775600 12.162460000 0.96087900 0.45671400 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 12.351110000 -0.29222300 0.02772700 4.049651000 0.34299100 0.48352400 1.279225000 0.84794600 0.59297800 }) (type: [am = d] {exp coef:0} = { 16.759380000 0.27411200 4.178977000 0.84462500 }) (type: [am = d] {exp coef:0} = { 0.994327000 1.00000000 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 1.049804000 -0.20650800 0.00013900 0.116933000 1.07927300 0.99996100 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.000751000 1.00000000 1.00000000 }) ] % % BASIS SET: (12s,9p,3d) -> [5s,4p,2d] zinc: "3-21G": [ (type: [am = s] {exp coef:0} = { 4432.288000000 0.06309300 670.660100000 0.37450400 146.902400000 0.68341600 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 195.004200000 -0.11162800 0.14380600 42.568890000 0.09433600 0.57000200 13.121430000 0.96110000 0.45331200 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 13.402310000 -0.29178100 0.02870500 4.399906000 0.34261400 0.48625200 1.385148000 0.84828400 0.59023500 }) (type: [am = d] {exp coef:0} = { 18.368200000 0.27538600 4.591304000 0.84347700 }) (type: [am = d] {exp coef:0} = { 1.090203000 1.00000000 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 1.121558000 -0.20237100 0.00034400 0.122944000 1.07703500 0.99990500 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.042193000 1.00000000 1.00000000 }) ] % % BASIS SET: (12s,9p,3d) -> [5s,4p,1d] gallium: "3-21G": [ (type: [am = s] {exp coef:0} = { 4751.897900000 0.06284000 718.920540000 0.37361100 157.445920000 0.68436300 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 209.583400000 -0.11151600 0.14426600 45.691710000 0.09269600 0.57317800 14.132970000 0.96228700 0.44908600 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 14.599540000 0.29102900 0.02656200 4.860842000 -0.32318800 0.48331400 1.549111000 -0.86439100 0.59243000 }) (type: [am = d] {exp coef:0} = { 21.292530000 0.16199000 5.393166000 0.51167400 1.333883000 0.58987300 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 1.267943000 -0.28513100 0.03018300 0.188399000 1.12802200 0.98846600 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.057237000 1.00000000 1.00000000 }) ] % % BASIS SET: (12s,9p,3d) -> [5s,4p,1d] germanium: "3-21G": [ (type: [am = s] {exp coef:0} = { 5073.749900000 0.06272500 767.724170000 0.37316700 168.188810000 0.68478700 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 224.436000000 -0.11151500 0.14464000 48.955430000 0.09120000 0.57538000 15.183700000 0.96344900 0.44599500 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 15.912570000 -0.28956500 0.02297300 5.441437000 0.29388300 0.47324500 1.742603000 0.88919900 0.60327800 }) (type: [am = d] {exp coef:0} = { 24.321421000 0.15779900 6.223814000 0.51149200 1.588737000 0.58577000 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 1.466538000 -0.39673400 0.02789300 0.263093000 1.19067000 0.98749000 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.084821000 1.00000000 1.00000000 }) ] % % BASIS SET: (12s,9p,3d) -> [5s,4p,1d] arsenic: "3-21G": [ (type: [am = s] {exp coef:0} = { 5407.613800000 0.06260100 818.174360000 0.37277900 179.265690000 0.68518400 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 237.778300000 -0.11283800 0.14968000 54.256620000 0.08722700 0.56232200 16.328030000 0.96818800 0.45932300 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 17.101850000 -0.29145400 0.02568600 5.805144000 0.29696200 0.48339700 1.902084000 0.88657900 0.58878500 }) (type: [am = d] {exp coef:0} = { 27.437209000 0.15449500 7.084044000 0.51143200 1.855823000 0.58219400 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 1.675404000 -0.50576100 0.02528200 0.341656000 1.25176400 0.98743300 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.113630000 1.00000000 1.00000000 }) ] % % BASIS SET: (12s,9p,3d) -> [5s,4p,1d] selenium: "3-21G": [ (type: [am = s] {exp coef:0} = { 5751.321500000 0.06249300 870.257210000 0.37236800 190.729490000 0.68558000 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 255.016400000 -0.11190800 0.14614900 55.576540000 0.09099900 0.58137100 17.356610000 0.96366800 0.43746000 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 18.445680000 -0.29179300 0.02442100 6.328759000 0.28462100 0.48336500 2.096758000 0.89730500 0.58790400 }) (type: [am = d] {exp coef:0} = { 30.627464000 0.15198600 7.971276000 0.51164000 2.134810000 0.57869400 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 1.872633000 -0.56776400 0.02825500 0.417474000 1.29412700 0.98490600 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.137091000 1.00000000 1.00000000 }) ] % % BASIS SET: (12s,9p,3d) -> [5s,4p,1d] bromine: "3-21G": [ (type: [am = s] {exp coef:0} = { 6103.289900000 0.06241800 923.697430000 0.37204100 202.520310000 0.68587300 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 270.601500000 -0.11214900 0.14775100 58.253570000 0.09314500 0.60105600 18.469330000 0.96167900 0.41287000 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 19.761420000 -0.29387000 0.02500700 6.821752000 0.28026600 0.48661000 2.291629000 0.90203600 0.58242300 }) (type: [am = d] {exp coef:0} = { 33.965097000 0.14966700 8.900831000 0.51174800 2.428436000 0.57591500 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 2.131206000 -0.65180300 0.02870800 0.499354000 1.33601200 0.98407000 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.164764000 1.00000000 1.00000000 }) ] % % BASIS SET: (12s,9p,3d) -> [5s,4p,1d] krypton: "3-21G": [ (type: [am = s] {exp coef:0} = { 6446.630700000 0.06254000 976.875700000 0.37210700 214.479550000 0.68561100 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 287.644600000 -0.11206100 0.14752800 62.620090000 0.09013900 0.58689200 19.691740000 0.96433000 0.42950700 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 21.123210000 -0.29581700 0.02607000 7.303286000 0.27921700 0.49225000 2.488850000 0.90373000 0.57427400 }) (type: [am = d] {exp coef:0} = { 37.368103000 0.14794700 9.854313000 0.51217200 2.732795000 0.57295000 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 2.361374000 -0.72024500 0.02877500 0.586016000 1.37684600 0.98333900 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.194447000 1.00000000 1.00000000 }) ] )