%BASIS "STO-3G" SPHERICAL basis:( %Elements References %-------- ---------- % H - Ne: W.J. Hehre, R.F. Stewart and J.A. Pople, J. Chem. Phys. 2657 (1969). %Na - Ar: W.J. Hehre, R. Ditchfield, R.F. Stewart, J.A. Pople, % J. Chem. Phys. 2769 (1970). %K,Ca - : W.J. Pietro, B.A. Levy, W.J. Hehre and R.F. Stewart, %Ga - Kr: J. Am. Chem. Soc. 19, 2225 (1980). %Sc - Zn: W.J. Pietro and W.J. Hehre, J. Comp. Chem. 4, 241 (1983) + Gaussian. % Y - Cd: W.J. Pietro and W.J. Hehre, J. Comp. Chem. 4, 241 (1983). + Gaussian % % % BASIS SET: (3S) -> [1S] hydrogen: "STO-3G": [ (type: [am = s] {exp coef:0} = { 3.425250910 0.15432897 0.623913730 0.53532814 0.168855400 0.44463454 }) ] % % BASIS SET: (3S) -> [1S] helium: "STO-3G": [ (type: [am = s] {exp coef:0} = { 6.362421390 0.15432897 1.158923000 0.53532814 0.313649790 0.44463454 }) ] % % BASIS SET: (6S,3P) -> [2S,1P] lithium: "STO-3G": [ (type: [am = s] {exp coef:0} = { 16.119575000 0.15432897 2.936200700 0.53532814 0.794650500 0.44463454 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.636289700 -0.09996723 0.15591627 0.147860100 0.39951283 0.60768372 0.048088700 0.70011547 0.39195739 }) ] % % BASIS SET: (6S,3P) -> [2S,1P] beryllium: "STO-3G": [ (type: [am = s] {exp coef:0} = { 30.167871000 0.15432897 5.495115300 0.53532814 1.487192700 0.44463454 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 1.314833100 -0.09996723 0.15591627 0.305538900 0.39951283 0.60768372 0.099370700 0.70011547 0.39195739 }) ] % % BASIS SET: (6S,3P) -> [2S,1P] boron: "STO-3G": [ (type: [am = s] {exp coef:0} = { 48.791113000 0.15432897 8.887362200 0.53532814 2.405267000 0.44463454 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 2.236956100 -0.09996723 0.15591627 0.519820500 0.39951283 0.60768372 0.169061800 0.70011547 0.39195739 }) ] % % BASIS SET: (6S,3P) -> [2S,1P] carbon: "STO-3G": [ (type: [am = s] {exp coef:0} = { 71.616837000 0.15432897 13.045096000 0.53532814 3.530512200 0.44463454 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 2.941249400 -0.09996723 0.15591627 0.683483100 0.39951283 0.60768372 0.222289900 0.70011547 0.39195739 }) ] % % BASIS SET: (6S,3P) -> [2S,1P] nitrogen: "STO-3G": [ (type: [am = s] {exp coef:0} = { 99.106169000 0.15432897 18.052312000 0.53532814 4.885660200 0.44463454 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 3.780455900 -0.09996723 0.15591627 0.878496600 0.39951283 0.60768372 0.285714400 0.70011547 0.39195739 }) ] % % BASIS SET: (6S,3P) -> [2S,1P] oxygen: "STO-3G": [ (type: [am = s] {exp coef:0} = { 130.709320000 0.15432897 23.808861000 0.53532814 6.443608300 0.44463454 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 5.033151300 -0.09996723 0.15591627 1.169596100 0.39951283 0.60768372 0.380389000 0.70011547 0.39195739 }) ] % % BASIS SET: (6S,3P) -> [2S,1P] fluorine: "STO-3G": [ (type: [am = s] {exp coef:0} = { 166.679130000 0.15432897 30.360812000 0.53532814 8.216820700 0.44463454 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 6.464803200 -0.09996723 0.15591627 1.502281200 0.39951283 0.60768372 0.488588500 0.70011547 0.39195739 }) ] % % BASIS SET: (6S,3P) -> [2S,1P] neon: "STO-3G": [ (type: [am = s] {exp coef:0} = { 207.015610000 0.15432897 37.708151000 0.53532814 10.205297000 0.44463454 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 8.246315100 -0.09996723 0.15591627 1.916266200 0.39951283 0.60768372 0.623229300 0.70011547 0.39195739 }) ] % % BASIS SET: (9S,6P) -> [3S,2P] sodium: "STO-3G": [ (type: [am = s] {exp coef:0} = { 250.772430000 0.15432897 45.678511000 0.53532814 12.362388000 0.44463454 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 12.040193000 -0.09996723 0.15591628 2.797881900 0.39951283 0.60768372 0.909958000 0.70011547 0.39195739 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 1.478740600 -0.21962037 0.01058760 0.412564900 0.22559543 0.59516701 0.161475100 0.90039843 0.46200101 }) ] % % BASIS SET: (9S,6P) -> [3S,2P] magnesium: "STO-3G": [ (type: [am = s] {exp coef:0} = { 299.237400000 0.15432897 54.506470000 0.53532814 14.751580000 0.44463454 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 15.121820000 -0.09996723 0.15591628 3.513987000 0.39951283 0.60768372 1.142857000 0.70011547 0.39195739 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 1.395448000 -0.21962037 0.01058760 0.389326000 0.22559543 0.59516701 0.152380000 0.90039843 0.46200101 }) ] % % BASIS SET: (9S,6P) -> [3S,2P] aluminum: "STO-3G": [ (type: [am = s] {exp coef:0} = { 351.421476700 0.15432897 64.011860670 0.53532814 17.324107610 0.44463454 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 18.899396210 -0.09996723 0.15591628 4.391813233 0.39951283 0.60768372 1.428353970 0.70011547 0.39195739 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 1.395448293 -0.21962037 0.01058760 0.389326532 0.22559543 0.59516701 0.152379766 0.90039843 0.46200101 }) ] % % BASIS SET: (9S,6P) -> [3S,2P] silicon: "STO-3G": [ (type: [am = s] {exp coef:0} = { 407.797551400 0.15432897 74.280833050 0.53532814 20.103292290 0.44463454 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 23.193656060 -0.09996723 0.15591628 5.389706871 0.39951283 0.60768372 1.752899952 0.70011547 0.39195739 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 1.478740622 -0.21962037 0.01058760 0.412564880 0.22559543 0.59516701 0.161475098 0.90039843 0.46200101 }) ] % % BASIS SET: (9S,6P) -> [3S,2P] phosphorus: "STO-3G": [ (type: [am = s] {exp coef:0} = { 468.365637800 0.15432897 85.313385590 0.53532814 23.089131560 0.44463454 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 28.032639580 -0.09996723 0.15591628 6.514182577 0.39951283 0.60768372 2.118614352 0.70011547 0.39195739 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 1.743103231 -0.21962037 0.01058760 0.486321377 0.22559543 0.59516701 0.190342891 0.90039843 0.46200101 }) ] % % BASIS SET: (9S,6P) -> [3S,2P] sulfur: "STO-3G": [ (type: [am = s] {exp coef:0} = { 533.125735900 0.15432897 97.109518300 0.53532814 26.281625420 0.44463454 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 33.329751730 -0.09996723 0.15591628 7.745117521 0.39951283 0.60768372 2.518952599 0.70011547 0.39195739 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 2.029194274 -0.21962037 0.01058760 0.566140052 0.22559543 0.59516701 0.221583379 0.90039843 0.46200101 }) ] % % BASIS SET: (9S,6P) -> [3S,2P] chlorine: "STO-3G": [ (type: [am = s] {exp coef:0} = { 601.345613600 0.15432897 109.535854200 0.53532814 29.644676860 0.44463454 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 38.960418890 -0.09996723 0.15591628 9.053563477 0.39951283 0.60768372 2.944499834 0.70011547 0.39195739 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 2.129386495 -0.21962037 0.01058760 0.594093427 0.22559543 0.59516701 0.232524141 0.90039843 0.46200101 }) ] % % BASIS SET: (9S,6P) -> [3S,2P] argon: "STO-3G": [ (type: [am = s] {exp coef:0} = { 674.446518400 0.15432897 122.851275300 0.53532814 33.248349450 0.44463454 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 45.164243920 -0.09996723 0.15591628 10.495199000 0.39951283 0.60768372 3.413364448 0.70011547 0.39195739 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 2.621366518 -0.21962037 0.01058760 0.731354605 0.22559543 0.59516701 0.286247236 0.90039843 0.46200101 }) ] % % BASIS SET: (12S,9P) -> [4S,3P] potassium: "STO-3G": [ (type: [am = s] {exp coef:0} = { 771.510368100 0.15432897 140.531576600 0.53532814 38.033328990 0.44463454 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 52.402039790 -0.09996723 0.15591628 12.177107100 0.39951283 0.60768372 3.960373165 0.70011547 0.39195739 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 3.651583985 -0.21962037 0.01058760 1.018782663 0.22559543 0.59516701 0.398744630 0.90039843 0.46200101 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.503982251 -0.30884412 -0.12154686 0.186001147 0.01960641 0.57152276 0.082140067 1.13103444 0.54989495 }) ] % % BASIS SET: (12S,9P) -> [4S,3P] calcium: "STO-3G": [ (type: [am = s] {exp coef:0} = { 854.032495100 0.15432897 155.563085100 0.53532814 42.101441790 0.44463454 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 59.560299440 -0.09996723 0.15591628 13.840532700 0.39951283 0.60768372 4.501370797 0.70011547 0.39195739 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 4.374706256 -0.21962037 0.01058760 1.220531941 0.22559543 0.59516701 0.477707930 0.90039843 0.46200101 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.455848976 -0.30884412 -0.12154686 0.168236941 0.01960641 0.57152276 0.074295207 1.13103444 0.54989495 }) ] % % BASIS SET: (12S,9P,3D) -> [4S,3P,1D] scandium: "STO-3G": [ (type: [am = s] {exp coef:0} = { 941.662425000 0.15432897 171.524986200 0.53532814 46.421355160 0.44463454 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 67.176687710 -0.09996723 0.15591628 15.610417540 0.39951283 0.60768372 5.076992278 0.70011547 0.39195739 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 4.698159231 -0.22776350 0.00495151 1.433088313 0.21754360 0.57776647 0.552930024 0.91667696 0.48464604 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.551700068 0.21976795 0.168286106 0.65554736 0.064930011 0.28657326 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.630932838 -0.30884412 -0.12154686 0.232853898 0.01960641 0.57152276 0.102830736 1.13103444 0.54989495 }) ] % % BASIS SET: (12S,9P,3D) -> [4S,3P,1D] titanium: "STO-3G": [ (type: [am = s] {exp coef:0} = { 1033.571245000 0.15432897 188.266292600 0.53532814 50.952206010 0.44463454 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 75.251204600 -0.09996723 0.15591628 17.486761620 0.39951283 0.60768372 5.687237606 0.70011547 0.39195739 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 5.395535474 -0.22776350 0.00495151 1.645810296 0.21754360 0.57776647 0.635004777 0.91667696 0.48464604 }) (type: [(am = d puream = 1)] {exp coef:0} = { 1.645981194 0.21976795 0.502076728 0.65554736 0.193716810 0.28657326 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.712264025 -0.30884412 -0.12154686 0.262870220 0.01960641 0.57152276 0.116086261 1.13103444 0.54989495 }) ] % % BASIS SET: (12S,9P,3D) -> [4S,3P,1D] vanadium: "STO-3G": [ (type: [am = s] {exp coef:0} = { 1130.762517000 0.15432897 205.969804100 0.53532814 55.743467110 0.44463454 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 83.783850110 -0.09996723 0.15591628 19.469564930 0.39951283 0.60768372 6.332106784 0.70011547 0.39195739 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 6.141151276 -0.22776350 0.00495151 1.873246881 0.21754360 0.57776647 0.722756883 0.91667696 0.48464604 }) (type: [(am = d puream = 1)] {exp coef:0} = { 2.964817927 0.21976795 0.904363968 0.65554736 0.348931734 0.28657326 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.712264025 -0.30884412 -0.12154686 0.262870220 0.01960641 0.57152276 0.116086261 1.13103444 0.54989495 }) ] % % BASIS SET: (12S,9P,3D) -> [4S,3P,1D] chromium: "STO-3G": [ (type: [am = s] {exp coef:0} = { 1232.320450000 0.15432897 224.468708200 0.53532814 60.749992510 0.44463454 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 92.774624230 -0.09996723 0.15591628 21.558827490 0.39951283 0.60768372 7.011599810 0.70011547 0.39195739 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 6.899488096 -0.22776350 0.00495151 2.104563782 0.21754360 0.57776647 0.812006134 0.91667696 0.48464604 }) (type: [(am = d puream = 1)] {exp coef:0} = { 4.241479241 0.21976795 1.293786360 0.65554736 0.499182999 0.28657326 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.754778054 -0.30884412 -0.12154686 0.278560571 0.01960641 0.57152276 0.123015285 1.13103444 0.54989495 }) ] % % BASIS SET: (12S,9P,3D) -> [4S,3P,1D] manganese: "STO-3G": [ (type: [am = s] {exp coef:0} = { 1337.153266000 0.15432897 243.564136500 0.53532814 65.917960620 0.44463454 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 102.022002100 -0.09996723 0.15591628 23.707719230 0.39951283 0.60768372 7.710486098 0.70011547 0.39195739 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 7.701960922 -0.22776350 0.00495151 2.349343572 0.21754360 0.57776647 0.906449787 0.91667696 0.48464604 }) (type: [(am = d puream = 1)] {exp coef:0} = { 5.426950461 0.21976795 1.655392868 0.65554736 0.638702032 0.28657326 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.670982286 -0.30884412 -0.12154686 0.247634663 0.01960641 0.57152276 0.109358078 1.13103444 0.54989495 }) ] % % BASIS SET: (12S,9P,3D) -> [4S,3P,1D] iron: "STO-3G": [ (type: [am = s] {exp coef:0} = { 1447.400411000 0.15432897 263.645791600 0.53532814 71.352840190 0.44463454 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 111.919489100 -0.09996723 0.15591628 26.007682360 0.39951283 0.60768372 8.458505490 0.70011547 0.39195739 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 8.548569754 -0.22776350 0.00495151 2.607586250 0.21754360 0.57776647 1.006087840 0.91667696 0.48464604 }) (type: [(am = d puream = 1)] {exp coef:0} = { 6.411803475 0.21976795 1.955804428 0.65554736 0.754610151 0.28657326 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.592115681 -0.30884412 -0.12154686 0.218527925 0.01960641 0.57152276 0.096504236 1.13103444 0.54989495 }) ] % % BASIS SET: (12S,9P,3D) -> [4S,3P,1D] cobalt: "STO-3G": [ (type: [am = s] {exp coef:0} = { 1557.298704000 0.15432897 283.663902900 0.53532814 76.770522340 0.44463454 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 121.834474100 -0.09996723 0.15591628 28.311711640 0.39951283 0.60768372 9.207847321 0.70011547 0.39195739 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 9.480851678 -0.22776350 0.00495151 2.891961952 0.21754360 0.57776647 1.115808827 0.91667696 0.48464604 }) (type: [(am = d puream = 1)] {exp coef:0} = { 7.664527389 0.21976795 2.337925151 0.65554736 0.902044205 0.28657326 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.592115681 -0.30884412 -0.12154686 0.218527925 0.01960641 0.57152276 0.096504236 1.13103444 0.54989495 }) ] % % BASIS SET: (12S,9P,3D) -> [4S,3P,1D] nickel: "STO-3G": [ (type: [am = s] {exp coef:0} = { 1679.771028000 0.15432897 305.972389600 0.53532814 82.808069430 0.44463454 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 132.858889900 -0.09996723 0.15591628 30.873548780 0.39951283 0.60768372 10.041036270 0.70011547 0.39195739 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 10.330743350 -0.22776350 0.00495151 3.151206003 0.21754360 0.57776647 1.215833241 0.91667696 0.48464604 }) (type: [(am = d puream = 1)] {exp coef:0} = { 8.627722755 0.21976795 2.631730438 0.65554736 1.015403419 0.28657326 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.630932838 -0.30884412 -0.12154686 0.232853898 0.01960641 0.57152276 0.102830736 1.13103444 0.54989495 }) ] % % BASIS SET: (12S,9P,3D) -> [4S,3P,1D] copper: "STO-3G": [ (type: [am = s] {exp coef:0} = { 1801.806730000 0.15432897 328.201345000 0.53532814 88.824092280 0.44463454 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 144.121218400 -0.09996723 0.15591628 33.490671730 0.39951283 0.60768372 10.892205880 0.70011547 0.39195739 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 11.307754020 -0.22776350 0.00495151 3.449225397 0.21754360 0.57776647 1.330818388 0.91667696 0.48464604 }) (type: [(am = d puream = 1)] {exp coef:0} = { 9.647911930 0.21976795 2.942920654 0.65554736 1.135470278 0.28657326 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.630932838 -0.30884412 -0.12154686 0.232853898 0.01960641 0.57152276 0.102830736 1.13103444 0.54989495 }) ] % % BASIS SET: (12S,9P,3D) -> [4S,3P,1D] zinc: "STO-3G": [ (type: [am = s] {exp coef:0} = { 1929.432301000 0.15432897 351.448502100 0.53532814 95.115680210 0.44463454 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 155.841675500 -0.09996723 0.15591628 36.214253910 0.39951283 0.60768372 11.777999340 0.70011547 0.39195739 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 12.281527440 -0.22776350 0.00495151 3.746257327 0.21754360 0.57776647 1.445422541 0.91667696 0.48464604 }) (type: [(am = d puream = 1)] {exp coef:0} = { 10.947370770 0.21976795 3.339297018 0.65554736 1.288404602 0.28657326 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.889713885 -0.30884412 -0.12154686 0.328360379 0.01960641 0.57152276 0.145007406 1.13103444 0.54989495 }) ] % % BASIS SET: (12S,9P,3D) -> [4S,3P,1D] gallium: "STO-3G": [ (type: [am = s] {exp coef:0} = { 2061.424532000 0.15432897 375.491051700 0.53532814 101.622532400 0.44463454 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 167.761868000 -0.09996723 0.15591628 38.984250280 0.39951283 0.60768372 12.678888130 0.70011547 0.39195739 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 12.615055200 -0.22776350 0.00495151 3.847993927 0.21754360 0.57776647 1.484675684 0.91667696 0.48464604 }) (type: [(am = d puream = 1)] {exp coef:0} = { 12.615055200 0.21976795 3.847993927 0.65554736 1.484675684 0.28657326 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.798524374 -0.30884412 -0.12154686 0.294705714 0.01960641 0.57152276 0.130145151 1.13103444 0.54989495 }) ] % % BASIS SET: (12S,9P,3D) -> [4S,3P,1D] germanium: "STO-3G": [ (type: [am = s] {exp coef:0} = { 2196.384229000 0.15432897 400.074129200 0.53532814 108.275672600 0.44463454 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 180.389038000 -0.09996723 0.15591628 41.918533040 0.39951283 0.60768372 13.633207950 0.70011547 0.39195739 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 14.196656190 -0.22776350 0.00495151 4.330432640 0.21754360 0.57776647 1.670815538 0.91667696 0.48464604 }) (type: [(am = d puream = 1)] {exp coef:0} = { 14.196656190 0.21976795 4.330432640 0.65554736 1.670815538 0.28657326 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.985832560 -0.30884412 -0.12154686 0.363834215 0.01960641 0.57152276 0.160673025 1.13103444 0.54989495 }) ] % % BASIS SET: (12S,9P,3D) -> [4S,3P,1D] arsenic: "STO-3G": [ (type: [am = s] {exp coef:0} = { 2337.065673000 0.15432897 425.699429800 0.53532814 115.210879000 0.44463454 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 193.197053500 -0.09996723 0.15591628 44.894840400 0.39951283 0.60768372 14.601195480 0.70011547 0.39195739 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 15.871635840 -0.22776350 0.00495151 4.841354819 0.21754360 0.57776647 1.867945198 0.91667696 0.48464604 }) (type: [(am = d puream = 1)] {exp coef:0} = { 15.871635840 0.21976795 4.841354819 0.65554736 1.867945198 0.28657326 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 1.107681464 -0.30884412 -0.12154686 0.408804124 0.01960641 0.57152276 0.180532211 1.13103444 0.54989495 }) ] % % BASIS SET: (12S,9P,3D) -> [4S,3P,1D] selenium: "STO-3G": [ (type: [am = s] {exp coef:0} = { 2480.626814000 0.15432897 451.849270800 0.53532814 122.288046400 0.44463454 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 206.157878000 -0.09996723 0.15591628 47.906657270 0.39951283 0.60768372 15.580731800 0.70011547 0.39195739 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 17.639994140 -0.22776350 0.00495151 5.380760465 0.21754360 0.57776647 2.076064666 0.91667696 0.48464604 }) (type: [(am = d puream = 1)] {exp coef:0} = { 17.639994140 0.21976795 5.380760465 0.65554736 2.076064666 0.28657326 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 1.214644297 -0.30884412 -0.12154686 0.448280136 0.01960641 0.57152276 0.197965235 1.13103444 0.54989495 }) ] % % BASIS SET: (12S,9P,3D) -> [4S,3P,1D] bromine: "STO-3G": [ (type: [am = s] {exp coef:0} = { 2629.997471000 0.15432897 479.057322400 0.53532814 129.651607000 0.44463454 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 219.835025500 -0.09996723 0.15591628 51.084932220 0.39951283 0.60768372 16.614405460 0.70011547 0.39195739 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 19.501731090 -0.22776350 0.00495151 5.948649577 0.21754360 0.57776647 2.295173940 0.91667696 0.48464604 }) (type: [(am = d puream = 1)] {exp coef:0} = { 19.501731090 0.21976795 5.948649577 0.65554736 2.295173940 0.28657326 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 1.396037488 -0.30884412 -0.12154686 0.515225632 0.01960641 0.57152276 0.227529071 1.13103444 0.54989495 }) ] % % BASIS SET: (12S,9P,3D) -> [4S,3P,1D] krypton: "STO-3G": [ (type: [am = s] {exp coef:0} = { 2782.160055000 0.15432897 506.773927000 0.53532814 137.152801900 0.44463454 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 233.951411800 -0.09996723 0.15591628 54.365276810 0.39951283 0.60768372 17.681275330 0.70011547 0.39195739 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 21.456846710 -0.22776350 0.00495151 6.545022156 0.21754360 0.57776647 2.525273021 0.91667696 0.48464604 }) (type: [(am = d puream = 1)] {exp coef:0} = { 21.456846710 0.21976795 6.545022156 0.65554736 2.525273021 0.28657326 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 1.590049336 -0.30884412 -0.12154686 0.586828205 0.01960641 0.57152276 0.259149523 1.13103444 0.54989495 }) ] )