%BASIS "STO-3G*" CARTESIAN 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 %Elements Reference %-------- ---------- %Na - Ar: J.B. Collins, P.R. Schleyer, J.S. Binkley, J.A. Pople, J. Chem. % Phys. 64, 5142 (1976) % % % 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 }) % AUGMENTING FUNCTIONS: (1d) (type: [(am = d puream = 1)] {exp coef:0} = { 0.09000000 1.00000000 }) ] % % 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 }) % AUGMENTING FUNCTIONS: (1d) (type: [(am = d puream = 1)] {exp coef:0} = { 0.09000000 1.00000000 }) ] % % 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 }) % AUGMENTING FUNCTIONS: (1d) (type: [(am = d puream = 1)] {exp coef:0} = { 0.39000000 1.00000000 }) ] % % 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 }) % AUGMENTING FUNCTIONS: (1d) (type: [(am = d puream = 1)] {exp coef:0} = { 0.39000000 1.00000000 }) ] % % 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 }) % AUGMENTING FUNCTIONS: (1d) (type: [(am = d puream = 1)] {exp coef:0} = { 0.39000000 1.00000000 }) ] % % 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 }) % AUGMENTING FUNCTIONS: (1d) (type: [(am = d puream = 1)] {exp coef:0} = { 0.39000000 1.00000000 }) ] % % 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 }) % AUGMENTING FUNCTIONS: (1d) (type: [(am = d puream = 1)] {exp coef:0} = { 0.39000000 1.00000000 }) ] % % 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 }) % AUGMENTING FUNCTIONS: (1d) (type: [(am = d puream = 1)] {exp coef:0} = { 0.39000000 1.00000000 }) ] )