Date: Wed, 4 Sep 1996 18:31:34 +0900 (JST) From: Toshikatsu Koga To: htatewak@ccews1.cc.nagoya-cu.ac.jp =============================(33/3)========================================= Lithium [He]2s(1) 2S (33) Nuclear Charge = 3.00 Symmetry Species S P D Number of CGTFs 2 0 0 Number of Closed Shells 1 0 0 Number of Open Shells 1 0 0 Open Shell Occupation Numbers 1 0 0 Maximum iteration in SCF = 999 SCF convergence threshold for coefficients = 1.00D-08 Maximum iteration in Jacobi = 999 Convergence threshold in Jacobi = 1.00D-20 Accuracy of Total Energy when optimized = 1.00D-10 Accuracy of LN(Zeta) & Cntr.Coeff. when optimized = 1.00D-07 * Vector Coupling Coefficients K000 = -1.00000000000000D+00 ### Total Energy = -7.3781565449 Virial Ratio = -2.0000000051 Kinetic Energy = 7.3781565070 Potential Energy = -14.7563130519 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 3 Exponents = 34.9959649 5.1969605 1.0560832 Cntr.Coeff.= 0.0737749 0.3977637 0.6647313 CGTF# 2: Type = 1s Primitives = 3 Exponents = 0.7375427 0.0676123 0.0259394 Cntr.Coeff.= -0.0951066 0.6499657 0.4189907 * SCF Results S Symmetry 1S 2S Orbital Energy = -2.4465117 -0.1955330 CGTF# 1 0.9953835 0.1741747 CGTF# 2 0.0291941 -1.0100856 ---------------------------------------------------------------------------- Beryllium [He]2s(2) 1S (33) Nuclear Charge = 4.00 Symmetry Species S P D Number of CGTFs 2 0 0 Number of Closed Shells 2 0 0 Number of Open Shells 0 0 0 Open Shell Occupation Numbers 0 0 0 Maximum iteration in SCF = 999 SCF convergence threshold for coefficients = 1.00D-08 Maximum iteration in Jacobi = 999 Convergence threshold in Jacobi = 1.00D-20 Accuracy of Total Energy when optimized = 1.00D-10 Accuracy of LN(Zeta) & Cntr.Coeff. when optimized = 1.00D-07 ### Total Energy = -14.4762479158 Virial Ratio = -1.9999999535 Kinetic Energy = 14.4762485884 Potential Energy = -28.9524965042 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 3 Exponents = 65.6302642 9.7943851 2.0398093 Cntr.Coeff.= 0.0715306 0.3954807 0.6653767 CGTF# 2: Type = 1s Primitives = 3 Exponents = 1.9710087 0.1539197 0.0522083 Cntr.Coeff.= -0.0828763 0.6124506 0.4604682 * SCF Results S Symmetry 1S 2S Orbital Energy = -4.6818333 -0.3071266 CGTF# 1 0.9947005 0.1974960 CGTF# 2 0.0293522 -1.0136924 ---------------------------------------------------------------------------- Boron [He]2s(2)2p(1) 2P (33/3) Nuclear Charge = 5.00 Symmetry Species S P D Number of CGTFs 2 1 0 Number of Closed Shells 2 0 0 Number of Open Shells 0 1 0 Open Shell Occupation Numbers 0 1 0 Maximum iteration in SCF = 999 SCF convergence threshold for coefficients = 1.00D-08 Maximum iteration in Jacobi = 999 Convergence threshold in Jacobi = 1.00D-20 Accuracy of Total Energy when optimized = 1.00D-10 Accuracy of LN(Zeta) & Cntr.Coeff. when optimized = 1.00D-07 * Vector Coupling Coefficients K110 = -1.66666666666667D+00 K112 = 1.33333333333333D-01 ### Total Energy = -24.3730070627 Virial Ratio = -1.9999999869 Kinetic Energy = 24.3730073823 Potential Energy = -48.7460144451 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 3 Exponents = 105.8297065 15.8416178 3.3405671 Cntr.Coeff.= 0.0702719 0.3941015 0.6659608 CGTF# 2: Type = 1s Primitives = 3 Exponents = 3.6530347 0.2831885 0.0930959 Cntr.Coeff.= -0.0827134 0.6098645 0.4655989 CGTF# 3: Type = 2p Primitives = 3 Exponents = 2.5488529 0.5120710 0.1219395 Cntr.Coeff.= 0.1065697 0.4581078 0.6307375 * SCF Results S Symmetry 1S 2S Orbital Energy = -7.6212568 -0.4912003 CGTF# 1 0.9936241 0.2181552 CGTF# 2 0.0320286 -1.0167865 P Symmetry 2P Orbital Energy = -0.3016452 CGTF# 3 1.0000000 ---------------------------------------------------------------------------- Carbon [He]2s(2)2p(2) 3P (33/3) Nuclear Charge = 6.00 Symmetry Species S P D Number of CGTFs 2 1 0 Number of Closed Shells 2 0 0 Number of Open Shells 0 1 0 Open Shell Occupation Numbers 0 2 0 Maximum iteration in SCF = 999 SCF convergence threshold for coefficients = 1.00D-08 Maximum iteration in Jacobi = 999 Convergence threshold in Jacobi = 1.00D-20 Accuracy of Total Energy when optimized = 1.00D-10 Accuracy of LN(Zeta) & Cntr.Coeff. when optimized = 1.00D-07 * Vector Coupling Coefficients K110 = -6.66666666666667D-01 K112 = -6.66666666666667D-02 ### Total Energy = -37.4530618391 Virial Ratio = -2.0000000509 Kinetic Energy = 37.4530599332 Potential Energy = -74.9061217723 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 3 Exponents = 155.2987066 23.2931580 4.9488853 Cntr.Coeff.= 0.0695846 0.3936533 0.6659250 CGTF# 2: Type = 1s Primitives = 3 Exponents = 5.7934167 0.4472514 0.1440177 Cntr.Coeff.= -0.0821509 0.6034879 0.4736525 CGTF# 3: Type = 2p Primitives = 3 Exponents = 4.1522915 0.8464473 0.1981749 Cntr.Coeff.= 0.1124459 0.4657406 0.6227558 * SCF Results S Symmetry 1S 2S Orbital Energy = -11.2216145 -0.6991351 CGTF# 1 0.9929528 0.2297295 CGTF# 2 0.0336691 -1.0186251 P Symmetry 2P Orbital Energy = -0.4196631 CGTF# 3 1.0000000 ---------------------------------------------------------------------------- Nitrogen [He]2s(2)2p(3) 4S (33/3) Nuclear Charge = 7.00 Symmetry Species S P D Number of CGTFs 2 1 0 Number of Closed Shells 2 0 0 Number of Open Shells 0 1 0 Open Shell Occupation Numbers 0 3 0 Maximum iteration in SCF = 999 SCF convergence threshold for coefficients = 1.00D-08 Maximum iteration in Jacobi = 999 Convergence threshold in Jacobi = 1.00D-20 Accuracy of Total Energy when optimized = 1.00D-10 Accuracy of LN(Zeta) & Cntr.Coeff. when optimized = 1.00D-07 * Vector Coupling Coefficients K110 = -3.33333333333333D-01 K112 = -1.33333333333333D-01 ### Total Energy = -54.0628801178 Virial Ratio = -2.0000000078 Kinetic Energy = 54.0628796979 Potential Energy = -108.1257598157 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 3 Exponents = 214.0556497 32.1518536 6.8654052 Cntr.Coeff.= 0.0691552 0.3935203 0.6657316 CGTF# 2: Type = 1s Primitives = 3 Exponents = 8.3944014 0.6465874 0.2050946 Cntr.Coeff.= -0.0816589 0.5980452 0.4803251 CGTF# 3: Type = 2p Primitives = 3 Exponents = 6.0853700 1.2520466 0.2896718 Cntr.Coeff.= 0.1164282 0.4705732 0.6176554 * SCF Results S Symmetry 1S 2S Orbital Energy = -15.4890257 -0.9343860 CGTF# 1 0.9924846 0.2372597 CGTF# 2 0.0348078 -1.0198560 P Symmetry 2P Orbital Energy = -0.5463339 CGTF# 3 1.0000000 ---------------------------------------------------------------------------- Oxygen [He]2s(2)2p(4) 3P (33/3) Nuclear Charge = 8.00 Symmetry Species S P D Number of CGTFs 2 1 0 Number of Closed Shells 2 0 0 Number of Open Shells 0 1 0 Open Shell Occupation Numbers 0 4 0 Maximum iteration in SCF = 999 SCF convergence threshold for coefficients = 1.00D-08 Maximum iteration in Jacobi = 999 Convergence threshold in Jacobi = 1.00D-20 Accuracy of Total Energy when optimized = 1.00D-10 Accuracy of LN(Zeta) & Cntr.Coeff. when optimized = 1.00D-07 * Vector Coupling Coefficients K110 = -1.66666666666667D-01 K112 = -1.66666666666667D-02 ### Total Energy = -74.3395595164 Virial Ratio = -1.9999999986 Kinetic Energy = 74.3395596199 Potential Energy = -148.6791191363 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 3 Exponents = 282.4334543 42.4682702 9.1021709 Cntr.Coeff.= 0.0687803 0.3931950 0.6658236 CGTF# 2: Type = 1s Primitives = 3 Exponents = 11.4650532 0.8861757 0.2780628 Cntr.Coeff.= -0.0818517 0.5980692 0.4813737 CGTF# 3: Type = 2p Primitives = 3 Exponents = 8.0935266 1.6739846 0.3726549 Cntr.Coeff.= 0.1232541 0.4755738 0.6150669 * SCF Results S Symmetry 1S 2S Orbital Energy = -20.4856372 -1.2260383 CGTF# 1 0.9920612 0.2439478 CGTF# 2 0.0357978 -1.0209870 P Symmetry 2P Orbital Energy = -0.5982869 CGTF# 3 1.0000000 ---------------------------------------------------------------------------- Fluorine [He]2s(2)2p(5) 2P (33/3) Nuclear Charge = 9.00 Symmetry Species S P D Number of CGTFs 2 1 0 Number of Closed Shells 2 0 0 Number of Open Shells 0 1 0 Open Shell Occupation Numbers 0 5 0 Maximum iteration in SCF = 999 SCF convergence threshold for coefficients = 1.00D-08 Maximum iteration in Jacobi = 999 Convergence threshold in Jacobi = 1.00D-20 Accuracy of Total Energy when optimized = 1.00D-10 Accuracy of LN(Zeta) & Cntr.Coeff. when optimized = 1.00D-07 * Vector Coupling Coefficients K110 = -6.66666666666667D-02 K112 = 5.33333333333333D-03 ### Total Energy = -98.7773628482 Virial Ratio = -2.0000000190 Kinetic Energy = 98.7773609750 Potential Energy = -197.5547238233 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 3 Exponents = 360.0998866 54.1919862 11.6471659 Cntr.Coeff.= 0.0685247 0.3930647 0.6657776 CGTF# 2: Type = 1s Primitives = 3 Exponents = 14.9970301 1.1608829 0.3611577 Cntr.Coeff.= -0.0818287 0.5968880 0.4833536 CGTF# 3: Type = 2p Primitives = 3 Exponents = 10.5005313 2.1799268 0.4761725 Cntr.Coeff.= 0.1271071 0.4788126 0.6127055 * SCF Results S Symmetry 1S 2S Orbital Energy = -26.1502092 -1.5452110 CGTF# 1 0.9917510 0.2486327 CGTF# 2 0.0365253 -1.0217897 P Symmetry 2P Orbital Energy = -0.6815690 CGTF# 3 1.0000000 ---------------------------------------------------------------------------- Neon [He]2s(2)2p(6) 1S (33/3) Nuclear Charge = 10.00 Symmetry Species S P D Number of CGTFs 2 1 0 Number of Closed Shells 2 1 0 Number of Open Shells 0 0 0 Open Shell Occupation Numbers 0 0 0 Maximum iteration in SCF = 999 SCF convergence threshold for coefficients = 1.00D-08 Maximum iteration in Jacobi = 999 Convergence threshold in Jacobi = 1.00D-20 Accuracy of Total Energy when optimized = 1.00D-10 Accuracy of LN(Zeta) & Cntr.Coeff. when optimized = 1.00D-07 ### Total Energy = -127.7198337009 Virial Ratio = -2.0000000245 Kinetic Energy = 127.7198305758 Potential Energy = -255.4396642767 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 3 Exponents = 447.0601667 67.3238269 14.5005797 Cntr.Coeff.= 0.0683414 0.3930323 0.6656721 CGTF# 2: Type = 1s Primitives = 3 Exponents = 18.9908335 1.4709783 0.4544743 Cntr.Coeff.= -0.0817197 0.5952178 0.4856473 CGTF# 3: Type = 2p Primitives = 3 Exponents = 13.2747698 2.7640730 0.5976591 Cntr.Coeff.= 0.1295037 0.4810467 0.6107305 * SCF Results S Symmetry 1S 2S Orbital Energy = -32.4839810 -1.8924537 CGTF# 1 0.9915139 0.2520897 CGTF# 2 0.0370835 -1.0223864 P Symmetry 2P Orbital Energy = -0.7848716 CGTF# 3 1.0000000