=============================(53/5)========================================= Lithium [He]2s(1) 2S (53) 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 = -7.4290560244 Virial Ratio = -2.0000000855 Kinetic Energy = 7.4290553891 Potential Energy = -14.8581114134 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 5 Exponents = 258.6317112 38.9216077 8.7928053 2.3756008 .6968592 Cntr.Coeff.= .0066164 .0485756 .2049412 .4842757 .4115818 CGTF# 2: Type = 1s Primitives = 3 Exponents = .7413286 .0672566 .0259189 Cntr.Coeff.= -.0935730 .6340797 .4341210 * SCF Results S Symmetry 1S 2S Orbital Energy = -2.4756094 -.1961889 CGTF# 1 .9984491 .1717635 CGTF# 2 .0094010 -1.0130721 ---------------------------------------------------------------------------- Beryllium [He]2s(2) 1S (53) 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 = -14.5664097177 Virial Ratio = -2.0000000902 Kinetic Energy = 14.5664084042 Potential Energy = -29.1328181219 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 5 Exponents = 491.5385329 73.9610929 16.7409853 4.5759220 1.3647748 Cntr.Coeff.= -0.0062604 -0.0462411 -0.1991556 -0.4841438 -0.4154330 CGTF# 2: Type = 1s Primitives = 3 Exponents = 1.8268537 0.1632295 0.0547326 Cntr.Coeff.= -0.0859084 0.5731529 0.5041910 * SCF Results S Symmetry 1S 2S Orbital Energy = -4.7293366 -0.3089366 CGTF# 1 -0.9982203 0.1992399 CGTF# 2 0.0093057 1.0178672 ---------------------------------------------------------------------------- Boron [He]2s(2)2p(1) 2P (53/5) 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 = -24.5183594494 Virial Ratio = -2.0000000124 Kinetic Energy = 24.5183591456 Potential Energy = -49.0367185951 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 5 Exponents = 794.1978718 119.4917730 27.0745268 7.4507799 2.2411141 Cntr.Coeff.= -0.0061048 -0.0452341 -0.1969526 -0.4843803 -0.4162649 CGTF# 2: Type = 1s Primitives = 3 Exponents = 3.3047649 0.3006208 0.0972014 Cntr.Coeff.= 0.0856393 -0.5733545 -0.5074158 CGTF# 3: Type = 2p Primitives = 5 Exponents = 12.0356701 2.6085817 0.7470449 0.2387116 0.0771012 Cntr.Coeff.= 0.0131366 0.0799919 0.2768428 0.5035295 0.3546469 * SCF Results S Symmetry 1S 2S Orbital Energy = -7.6903943 -0.4940366 CGTF# 1 0.9977368 0.2206904 CGTF# 2 0.0107343 -1.0217963 P Symmetry 2P Orbital Energy = -0.3091994 CGTF# 3 1.0000000 ---------------------------------------------------------------------------- Carbon [He]2s(2)2p(2) 3P (53/5) 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 = -37.6724746037 Virial Ratio = -1.9999999893 Kinetic Energy = 37.6724750052 Potential Energy = -75.3449496090 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 5 Exponents = 1164.8847809 175.2547352 39.7340856 10.9823350 3.3195480 Cntr.Coeff.= -0.0060301 -0.0447650 -0.1961863 -0.4850526 -0.4156362 CGTF# 2: Type = 1s Primitives = 3 Exponents = 5.1945982 0.4737668 0.1494680 Cntr.Coeff.= -0.0847143 0.5713310 0.5114042 CGTF# 3: Type = 2p Primitives = 5 Exponents = 18.7146570 4.1326760 1.2006642 0.3834039 0.1211365 Cntr.Coeff.= 0.0140217 0.0868362 0.2896155 0.5004006 0.3445851 * SCF Results S Symmetry 1S 2S Orbital Energy = -11.3184485 -0.7044202 CGTF# 1 -0.9974086 0.2328302 CGTF# 2 0.0116852 1.0241568 P Symmetry 2P Orbital Energy = -0.4322032 CGTF# 3 1.0000000 ---------------------------------------------------------------------------- Nitrogen [He]2s(2)2p(3) 4S (53/5) 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 = -54.3778414345 Virial Ratio = -2.0000000174 Kinetic Energy = 54.3778404908 Potential Energy = -108.7556819253 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 5 Exponents = 1603.8299478 241.2864634 54.7282346 15.1727827 4.6007741 Cntr.Coeff.= -0.0059886 -0.0445121 -0.1959320 -0.4857332 -0.4147099 CGTF# 2: Type = 1s Primitives = 3 Exponents = 7.4989138 0.6832235 0.2117608 Cntr.Coeff.= -0.0838708 0.5696158 0.5144536 CGTF# 3: Type = 2p Primitives = 5 Exponents = 26.6460745 5.9522039 1.7442805 0.5561992 0.1729657 Cntr.Coeff.= 0.0146508 0.0916268 0.2980505 0.4979340 0.3382497 * SCF Results S Symmetry 1S 2S Orbital Energy = -15.6193609 -0.9433810 CGTF# 1 -0.9971714 0.2407666 CGTF# 2 0.0123600 1.0257517 P Symmetry 2P Orbital Energy = -0.5657962 CGTF# 3 1.0000000 ---------------------------------------------------------------------------- Oxygen [He]2s(2)2p(4) 3P (53/5) 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 = -74.7773937542 Virial Ratio = -1.9999999559 Kinetic Energy = 74.7773970489 Potential Energy = -149.5547908031 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 5 Exponents = 2115.1004318 318.1955677 72.1958587 20.0620897 6.0985557 Cntr.Coeff.= 0.0059498 0.0442676 0.1955367 0.4859457 0.4145344 CGTF# 2: Type = 1s Primitives = 3 Exponents = 10.2255947 0.9342879 0.2864004 Cntr.Coeff.= -0.0838106 0.5723664 0.5127553 CGTF# 3: Type = 2p Primitives = 5 Exponents = 34.4736789 7.7527953 2.2824045 0.7169366 0.2144578 Cntr.Coeff.= 0.0159139 0.0996300 0.3099472 0.4906338 0.3373126 * SCF Results S Symmetry 1S 2S Orbital Energy = -20.6556792 -1.2412125 CGTF# 1 0.9969613 0.2478411 CGTF# 2 0.0129222 -1.0272245 P Symmetry 2P Orbital Energy = -0.6289958 CGTF# 3 1.0000000 ---------------------------------------------------------------------------- Fluorine [He]2s(2)2p(5) 2P (53/5) 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 = -99.3664608572 Virial Ratio = -2.0000000918 Kinetic Energy = 99.3664517357 Potential Energy = -198.7329125929 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 5 Exponents = 2694.6304647 405.3735390 91.9986044 25.6103448 7.7992164 Cntr.Coeff.= 0.0059260 0.0441223 0.1953917 0.4862524 0.4140959 CGTF# 2: Type = 1s Primitives = 3 Exponents = 13.3673799 1.2215617 0.3711051 Cntr.Coeff.= -0.0835624 0.5734561 0.5124285 CGTF# 3: Type = 2p Primitives = 5 Exponents = 43.8863356 9.9261435 2.9316664 0.9143759 0.2676758 Cntr.Coeff.= 0.0166606 0.1044248 0.3168631 0.4869928 0.3353218 * SCF Results S Symmetry 1S 2S Orbital Energy = -26.3659672 -1.5680310 CGTF# 1 0.9968033 0.2528135 CGTF# 2 0.0133447 -1.0282769 P Symmetry 2P Orbital Energy = -0.7257508 CGTF# 3 1.0000000 ---------------------------------------------------------------------------- Neon [He]2s(2)2p(6) 1S (53/5) 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 = -128.4912045842 Virial Ratio = -1.9999999535 Kinetic Energy = 128.4912105532 Potential Energy = -256.9824151374 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 5 Exponents = 3342.6642921 502.8539192 114.1421081 31.8187024 9.7030607 Cntr.Coeff.= -0.0059104 -0.0440306 -0.1953691 -0.4865802 -0.4135726 CGTF# 2: Type = 1s Primitives = 3 Exponents = 16.9249451 1.5452748 0.4659388 Cntr.Coeff.= 0.0832574 -0.5737194 -0.5127546 CGTF# 3: Type = 2p Primitives = 5 Exponents = 54.7311540 12.4362204 3.6823106 1.1444085 0.3306909 Cntr.Coeff.= 0.0171356 0.1075419 0.3213344 0.4849385 0.3332379 * SCF Results S Symmetry 1S 2S Orbital Energy = -32.7513159 -1.9242612 CGTF# 1 0.9966803 0.2564899 CGTF# 2 0.0136733 -1.0290635 P Symmetry 2P Orbital Energy = -0.8445765 CGTF# 3 1.0000000