================================================================================= SODIUM K(2)L(8)3S(1), 2S (633/6) Nuclear Charge = 11.00 Symmetry Species S P D Number of CGTFs 3 1 0 Number of Closed Shells 2 1 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 LN(Zeta) & Cntr.Coeff. when optimized = 1.00d-07 Accuracy of Total Energy when optimized = 1.00d-10 * Vector Coupling Coefficients K000 = -1.00000000000000d+00 ### Total Energy = -161.8370763385 Virial Ratio = -1.9999999236 Kinetic Energy = 161.8370887004 Potential Energy = -323.6741650389 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 6 Exponents = 9790.5449200 1470.3536567 334.4948418 94.2052995 30.2701680 Exponents = 10.2590933 Cntr.Coeff.= 0.0019764 0.0151030 0.0740476 0.2494691 0.4825166 Cntr.Coeff.= 0.3248205 CGTF# 2: Type = 1s Primitives = 3 Exponents = 20.5665719 1.9829001 0.6443886 Cntr.Coeff.= -0.0864194 0.5688447 0.5128182 CGTF# 3: Type = 1s Primitives = 3 Exponents = 0.5099986 0.0575044 0.0228765 Cntr.Coeff.= -0.1154816 0.6502471 0.4276891 CGTF# 4: Type = 2p Primitives = 6 Exponents = 138.0842450 32.2397311 9.9815779 3.4811482 1.2300509 Exponents = 0.4179688 Cntr.Coeff.= 0.0057948 0.0416041 0.1628917 0.3601639 0.4483086 Cntr.Coeff.= 0.2305019 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -40.4713982 -2.7935466 -0.1817759 CGTF# 1 0.9975174 0.2681302 0.0384994 CGTF# 2 0.0097563 -1.0314402 -0.1908804 CGTF# 3 -0.0008421 -0.0084347 1.0154708 P Symmetry 2P Orbital Energy = -1.5164688 CGTF# 4 1.0000000 ================================================================================= MAGNESIUM K(2)L(8)3S(2), 1S (633/6) Nuclear Charge = 12.00 Symmetry Species S P D Number of CGTFs 3 1 0 Number of Closed Shells 3 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 LN(Zeta) & Cntr.Coeff. when optimized = 1.00d-07 Accuracy of Total Energy when optimized = 1.00d-10 ### Total Energy = -199.5889722116 Virial Ratio = -1.9999999584 Kinetic Energy = 199.5889805157 Potential Energy = -399.1779527273 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 6 Exponents =11805.0588823 1772.8395509 403.3124197 113.6246173 36.5695268 Exponents = 12.4121536 Cntr.Coeff.= 0.0019483 0.0148938 0.0731308 0.2473715 0.4810735 Cntr.Coeff.= 0.3289342 CGTF# 2: Type = 1s Primitives = 3 Exponents = 24.7411400 2.4657425 0.8431348 Cntr.Coeff.= -0.0891267 0.5728685 0.5059141 CGTF# 3: Type = 1s Primitives = 3 Exponents = 0.8897354 0.1046787 0.0383153 Cntr.Coeff.= -0.1266894 0.6242930 0.4647916 CGTF# 4: Type = 2p Primitives = 6 Exponents = 179.9216389 42.1379174 13.1225711 4.6259270 1.6702720 Exponents = 0.5861414 Cntr.Coeff.= 0.0053774 0.0392931 0.1574307 0.3591116 0.4551598 Cntr.Coeff.= 0.2200634 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -49.0238647 -3.7642350 -0.2526490 CGTF# 1 0.9972704 0.2781294 0.0515206 CGTF# 2 0.0103802 -1.0335400 -0.2401442 CGTF# 3 -0.0011157 -0.0082453 1.0247924 P Symmetry 2P Orbital Energy = -2.2809370 CGTF# 4 1.0000000 ================================================================================= ALUMINUM K(2)L(8)3S(2)3P(1), 2P (633/63) Nuclear Charge = 13.00 Symmetry Species S P D Number of CGTFs 3 2 0 Number of Closed Shells 3 1 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 LN(Zeta) & Cntr.Coeff. when optimized = 1.00d-07 Accuracy of Total Energy when optimized = 1.00d-10 * Vector Coupling Coefficients K110 = -1.66666666666667d+00 K112 = 1.33333333333333d-01 ### Total Energy = -241.8472734751 Virial Ratio = -1.9999999673 Kinetic Energy = 241.8472813802 Potential Energy = -483.6945548554 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 6 Exponents =14022.8007565 2105.8543547 479.0805963 135.0109044 43.5137262 Exponents = 14.7892189 Cntr.Coeff.= 0.0019226 0.0147019 0.0722829 0.2453794 0.4796968 Cntr.Coeff.= 0.3328307 CGTF# 2: Type = 1s Primitives = 3 Exponents = 29.3255099 3.0047413 1.0685343 Cntr.Coeff.= -0.0916568 0.5765962 0.5002998 CGTF# 3: Type = 1s Primitives = 3 Exponents = 1.2912464 0.1648099 0.0602004 Cntr.Coeff.= -0.1473903 0.6557648 0.4430508 CGTF# 4: Type = 2p Primitives = 6 Exponents = 238.7654591 56.0925338 17.5758343 6.2726132 2.3178783 Exponents = 0.8445687 Cntr.Coeff.= 0.0046624 0.0347894 0.1438527 0.3445063 0.4602047 Cntr.Coeff.= 0.2364645 CGTF# 5: Type = 2p Primitives = 3 Exponents = 0.3036247 0.1091870 0.0396174 Cntr.Coeff.= 0.2425008 0.5486465 0.3413179 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -58.4918931 -4.9066459 -0.3927495 CGTF# 1 -0.9970388 0.2864931 0.0641179 CGTF# 2 -0.0109666 -1.0351233 -0.2850148 CGTF# 3 0.0013798 -0.0089832 1.0348265 P Symmetry 2P 3P Orbital Energy = -3.2169875 -0.2098227 CGTF# 4 0.9987208 0.1918008 CGTF# 5 0.0069049 -1.0169479 ================================================================================= SILICON K(2)L(8)3S(2)3P(2), 3P (633/63) Nuclear Charge = 14.00 Symmetry Species S P D Number of CGTFs 3 2 0 Number of Closed Shells 3 1 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 LN(Zeta) & Cntr.Coeff. when optimized = 1.00d-07 Accuracy of Total Energy when optimized = 1.00d-10 * Vector Coupling Coefficients K110 = -6.66666666666667d-01 K112 = -6.66666666666667d-02 ### Total Energy = -288.8202496964 Virial Ratio = -1.9999999259 Kinetic Energy = 288.8202710853 Potential Energy = -577.6405207817 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 6 Exponents =16433.9521403 2467.9045989 561.4561518 158.2647981 51.0702950 Exponents = 17.3800266 Cntr.Coeff.= 0.0019007 0.0145381 0.0715575 0.2436680 0.4784776 Cntr.Coeff.= 0.3361944 CGTF# 2: Type = 1s Primitives = 3 Exponents = 34.3384221 3.5927131 1.3149521 Cntr.Coeff.= -0.0938754 0.5820772 0.4936648 CGTF# 3: Type = 1s Primitives = 3 Exponents = 1.7335963 0.2309229 0.0843332 Cntr.Coeff.= -0.1618968 0.6686326 0.4367281 CGTF# 4: Type = 2p Primitives = 6 Exponents = 297.5660081 70.0247974 22.0269014 7.9166156 2.9653346 Exponents = 1.1025515 Cntr.Coeff.= 0.0043450 0.0328398 0.1382416 0.3397847 0.4642063 Cntr.Coeff.= 0.2374264 CGTF# 5: Type = 2p Primitives = 3 Exponents = 0.4477768 0.1644445 0.0598758 Cntr.Coeff.= 0.2607738 0.5516866 0.3179311 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -68.8022099 -6.1521631 -0.5390872 CGTF# 1 0.9968400 -0.2935571 0.0734544 CGTF# 2 0.0114464 1.0365775 -0.3135487 CGTF# 3 -0.0015705 0.0095070 1.0419609 P Symmetry 2P 3P Orbital Energy = -4.2549216 -0.2968263 CGTF# 4 0.9983507 0.2288303 CGTF# 5 0.0075019 -1.0242125 ================================================================================= PHOSPHORUS K(2)L(8)3S(2)3P(3), 4S (633/63) Nuclear Charge = 15.00 Symmetry Species S P D Number of CGTFs 3 2 0 Number of Closed Shells 3 1 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 LN(Zeta) & Cntr.Coeff. when optimized = 1.00d-07 Accuracy of Total Energy when optimized = 1.00d-10 * Vector Coupling Coefficients K110 = -3.33333333333333d-01 K112 = -1.33333333333333d-01 ### Total Energy = -340.6794127446 Virial Ratio = -1.9999999631 Kinetic Energy = 340.6794253091 Potential Energy = -681.3588380537 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 6 Exponents =19038.3395299 2858.9644263 650.4307369 183.3838419 59.2385576 Exponents = 20.1843494 Cntr.Coeff.= 0.0018818 0.0143969 0.0709313 0.2421850 0.4773939 Cntr.Coeff.= 0.3391208 CGTF# 2: Type = 1s Primitives = 3 Exponents = 39.7749070 4.2298652 1.5820854 Cntr.Coeff.= -0.0958066 0.5883644 0.4866659 CGTF# 3: Type = 1s Primitives = 3 Exponents = 2.2162497 0.3039464 0.1110110 Cntr.Coeff.= -0.1728006 0.6757977 0.4344978 CGTF# 4: Type = 2p Primitives = 6 Exponents = 361.9884710 85.2900316 26.9116699 9.7252181 3.6814432 Exponents = 1.3885408 Cntr.Coeff.= 0.0041081 0.0313703 0.1339704 0.3361917 0.4674692 Cntr.Coeff.= 0.2378963 CGTF# 5: Type = 2p Primitives = 3 Exponents = 0.6094499 0.2266097 0.0826747 Cntr.Coeff.= 0.2732898 0.5522945 0.3034546 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -79.9582135 -7.5062639 -0.6955387 CGTF# 1 0.9966680 -0.2995937 0.0809109 CGTF# 2 0.0118462 1.0378593 -0.3343302 CGTF# 3 -0.0017205 0.0099916 1.0474760 P Symmetry 2P 3P Orbital Energy = -5.3999501 -0.3913242 CGTF# 4 0.9981623 0.2555140 CGTF# 5 0.0075175 -1.0303198 ================================================================================= SULFUR K(2)L(8)3S(2)3P(4), 3P (633/63) Nuclear Charge = 16.00 Symmetry Species S P D Number of CGTFs 3 2 0 Number of Closed Shells 3 1 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 LN(Zeta) & Cntr.Coeff. when optimized = 1.00d-07 Accuracy of Total Energy when optimized = 1.00d-10 * Vector Coupling Coefficients K110 = -1.66666666666667d-01 K112 = -1.66666666666667d-02 ### Total Energy = -397.4595765337 Virial Ratio = -1.9999999760 Kinetic Energy = 397.4595860663 Potential Energy = -794.9191626000 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 6 Exponents =21839.6967749 3279.5798329 746.1274535 210.4040439 68.0310604 Exponents = 23.2065679 Cntr.Coeff.= 0.0018649 0.0142711 0.0703720 0.2408496 0.4764000 Cntr.Coeff.= 0.3417634 CGTF# 2: Type = 1s Primitives = 3 Exponents = 45.6293600 4.9186441 1.8713786 Cntr.Coeff.= -0.0975082 0.5945935 0.4799880 CGTF# 3: Type = 1s Primitives = 3 Exponents = 2.7421108 0.3857810 0.1403616 Cntr.Coeff.= -0.1821548 0.6854671 0.4295044 CGTF# 4: Type = 2p Primitives = 6 Exponents = 431.2070413 101.6921045 32.1663113 11.6741137 4.4564851 Exponents = 1.6973677 Cntr.Coeff.= 0.0039372 0.0303131 0.1309487 0.3339534 0.4702286 Cntr.Coeff.= 0.2371213 CGTF# 5: Type = 2p Primitives = 3 Exponents = 0.7968505 0.2903093 0.1018075 Cntr.Coeff.= 0.2836608 0.5458958 0.3083639 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -91.9914887 -8.9988259 -0.8783861 CGTF# 1 0.9965140 -0.3048529 0.0874449 CGTF# 2 0.0121983 1.0389770 -0.3521881 CGTF# 3 -0.0018515 0.0104654 1.0524340 P Symmetry 2P 3P Orbital Energy = -6.6814928 -0.4367730 CGTF# 4 0.9978625 0.2744579 CGTF# 5 0.0081775 -1.0348864 ================================================================================= CHLORINE K(2)L(8)3S(2)3P(5), 2P (633/63) Nuclear Charge = 17.00 Symmetry Species S P D Number of CGTFs 3 2 0 Number of Closed Shells 3 1 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 LN(Zeta) & Cntr.Coeff. when optimized = 1.00d-07 Accuracy of Total Energy when optimized = 1.00d-10 * Vector Coupling Coefficients K110 = -6.66666666666667d-02 K112 = 5.33333333333333d-03 ### Total Energy = -459.4301912664 Virial Ratio = -2.0000000175 Kinetic Energy = 459.4301832161 Potential Energy = -918.8603744825 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 6 Exponents =24832.4328905 3728.9499697 848.3727821 239.2758339 77.4312379 Exponents = 26.4411164 Cntr.Coeff.= 0.0018504 0.0141620 0.0698864 0.2396891 0.4755160 Cntr.Coeff.= 0.3440690 CGTF# 2: Type = 1s Primitives = 3 Exponents = 51.9025655 5.6571597 2.1809846 Cntr.Coeff.= -0.0989908 0.6008467 0.4734775 CGTF# 3: Type = 1s Primitives = 3 Exponents = 3.3096881 0.4750376 0.1724365 Cntr.Coeff.= -0.1891509 0.6909018 0.4276489 CGTF# 4: Type = 2p Primitives = 6 Exponents = 507.0887011 119.6743747 37.9334123 13.8176677 5.3128945 Exponents = 2.0389196 Cntr.Coeff.= 0.0037854 0.0293541 0.1281176 0.3315435 0.4725149 Cntr.Coeff.= 0.2374508 CGTF# 5: Type = 2p Primitives = 3 Exponents = 1.0012979 0.3628853 0.1251466 Cntr.Coeff.= 0.2915953 0.5432869 0.3064350 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -104.8698988 -10.6013314 -1.0714917 CGTF# 1 0.9963799 -0.3094362 0.0928750 CGTF# 2 0.0124961 1.0399661 -0.3666485 CGTF# 3 -0.0019602 0.0109001 1.0565791 P Symmetry 2P 3P Orbital Energy = -8.0711932 -0.5055857 CGTF# 4 0.9975277 0.2909229 CGTF# 5 0.0089628 -1.0390463 ================================================================================= ARGON 1S(2)2S(2)2P(6)3S(2)3P(6), 1S (633/63) Nuclear Charge = 18.00 Symmetry Species S P D Number of CGTFs 3 2 0 Number of Closed Shells 3 2 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 LN(Zeta) & Cntr.Coeff. when optimized = 1.00d-07 Accuracy of Total Energy when optimized = 1.00d-10 ### Total Energy = -526.7584413406 Virial Ratio = -1.9999999954 Kinetic Energy = 526.7584437477 Potential Energy = -1053.5168850883 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 6 Exponents =28018.4811692 4207.3517680 957.2251681 270.0162188 87.4438473 Exponents = 29.8889900 Cntr.Coeff.= 0.0018375 0.0140655 0.0694561 0.2386572 0.4747242 Cntr.Coeff.= 0.3461185 CGTF# 2: Type = 1s Primitives = 3 Exponents = 58.5924329 6.4458967 2.5109210 Cntr.Coeff.= -0.1002909 0.6068937 0.4673012 CGTF# 3: Type = 1s Primitives = 3 Exponents = 3.9201264 0.5718951 0.2072885 Cntr.Coeff.= -0.1944961 0.6940013 0.4273659 CGTF# 4: Type = 2p Primitives = 6 Exponents = 589.3581151 139.1719252 44.1925493 16.1487461 6.2482745 Exponents = 2.4122909 Cntr.Coeff.= 0.0036534 0.0285085 0.1255648 0.3291881 0.4744090 Cntr.Coeff.= 0.2382997 CGTF# 5: Type = 2p Primitives = 3 Exponents = 1.2236886 0.4435611 0.1519643 Cntr.Coeff.= 0.2977433 0.5420515 0.3025949 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -118.5941749 -12.3152761 -1.2756441 CGTF# 1 0.9962619 -0.3134661 0.0974869 CGTF# 2 0.0127523 1.0408444 -0.3788117 CGTF# 3 -0.0020531 0.0113001 1.0601533 P Symmetry 2P 3P Orbital Energy = -9.5704106 -0.5899852 CGTF# 4 0.9978847 0.3026928 CGTF# 5 0.0073732 -1.0427571 =================================================================================