============================================================================== SODIUM K(2)L(8)3S(1), 2S (743/7) 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 = -161.8519638015 Virial Ratio = -1.9999999727 Kinetic Energy = 161.8519682195 Potential Energy = -323.7039320210 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Exponents =21941.3488623 3291.6506872 749.0787609 211.7720403 68.6097715 Exponents = 24.3277013 8.8706999 Cntr.Coeff.= 0.0007260 0.0056022 0.0285706 0.1088791 0.2944785 Cntr.Coeff.= 0.4658502 0.2459000 CGTF# 2: Type = 1s Primitives = 4 Exponents = 60.4552501 17.6513330 2.0382042 0.6577116 Cntr.Coeff.= -0.0163146 -0.0923995 0.5582337 0.5310969 CGTF# 3: Type = 1s Primitives = 3 Exponents = 0.5115648 0.0574686 0.0228561 Cntr.Coeff.= -0.1155196 0.6523286 0.4255068 CGTF# 4: Type = 2p Primitives = 7 Exponents = 243.2661313 57.3857346 18.1044417 6.5771207 2.5207162 Exponents = 0.9595432 0.3510812 Cntr.Coeff.= 0.0022457 0.0173884 0.0774200 0.2188730 0.3794251 Cntr.Coeff.= 0.3937536 0.1623727 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -40.4757136 -2.7953132 -0.1819412 CGTF# 1 0.9984519 0.2520999 0.0355566 CGTF# 2 0.0064151 -1.0281932 -0.1902402 CGTF# 3 -0.0004775 -0.0091063 1.0153418 P Symmetry 2P Orbital Energy = -1.5169641 CGTF# 4 1.0000000 ============================================================================== MAGNESIUM K(2)L(8)3S(2), 1S (743/7) 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 = -199.6068384558 Virial Ratio = -1.9999999392 Kinetic Energy = 199.6068505923 Potential Energy = -399.2136890480 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Exponents =26504.8909263 3976.2225265 904.8676996 255.8340964 82.9537927 Exponents = 29.4433541 10.7438524 Cntr.Coeff.= 0.0007142 0.0055122 0.0281311 0.1074489 0.2917346 Cntr.Coeff.= 0.4657898 0.2501655 CGTF# 2: Type = 1s Primitives = 4 Exponents = 70.7899611 20.9751829 2.5487396 0.8645905 Cntr.Coeff.= -0.0175828 -0.0951579 0.5583218 0.5290854 CGTF# 3: Type = 1s Primitives = 3 Exponents = 0.8975417 0.1042457 0.0381885 Cntr.Coeff.= -0.1268042 0.6276562 0.4609644 CGTF# 4: Type = 2p Primitives = 7 Exponents = 317.0690043 74.8947624 23.7279148 8.6717621 3.3619864 Exponents = 1.3087506 0.4909846 Cntr.Coeff.= 0.0020733 0.0162785 0.0738335 0.2142971 0.3825182 Cntr.Coeff.= 0.3983338 0.1510422 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -49.0288102 -3.7662597 -0.2528175 CGTF# 1 0.9983022 0.2616323 0.0477485 CGTF# 2 0.0068007 -1.0300433 -0.2385854 CGTF# 3 -0.0006278 -0.0091243 1.0244317 P Symmetry 2P Orbital Energy = -2.2812876 CGTF# 4 1.0000000 ============================================================================== ALUMINUM K(2)L(8)3S(2)3P(1), 2P (743/74) 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 = -241.8680728275 Virial Ratio = -1.9999999417 Kinetic Energy = 241.8680869404 Potential Energy = -483.7361597679 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Exponents =31536.8692970 4730.96656161076.6152103 304.4140997 98.7785818 Exponents = 35.0886918 12.8138360 Cntr.Coeff.= .0007035 .0054302 .0277301 .1061273 .2891695 Cntr.Coeff.= .4656881 .2541738 CGTF# 2: Type = 1s Primitives = 4 Exponents = 82.1408947 24.6040934 3.1228081 1.1009340 Cntr.Coeff.= -.0187267 -.0978125 .5579236 .5284970 CGTF# 3: Type = 1s Primitives = 3 Exponents = 1.3032780 .1640864 .0599853 Cntr.Coeff.= -.1479069 .6591654 .4391700 CGTF# 4: Type = 2p Primitives = 7 Exponents = 424.9762229 100.5163327 31.9921300 11.7728144 4.6308466 Exponents = 1.8478075 .7200536 Cntr.Coeff.= .0017574 .0140346 .0652583 .1973222 .3713493 Cntr.Coeff.= .4087665 .1682288 CGTF# 5: Type = 2p Primitives = 4 Exponents = .3275376 .1350327 .0590341 .0262583 Cntr.Coeff.= .1933894 .4251668 .4009822 .1171883 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -58.4978581 -4.9093474 -.3931705 CGTF# 1 -.9981636 .2695513 .0595640 CGTF# 2 -.0071588 -1.0313742 -.2826471 CGTF# 3 .0007746 -.0100986 1.0341887 P Symmetry 2P 3P Orbital Energy = -3.2175105 -.2097751 CGTF# 4 .9992073 .1921083 CGTF# 5 .0042444 -1.0174984 ============================================================================== SILICON K(2)L(8)3S(2)3P(2), 3P (743/74) 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 = -288.8445367944 Virial Ratio = -1.9999999358 Kinetic Energy = 288.8445553432 Potential Energy = -577.6890921376 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Exponents =37009.5448478 5551.89565601263.4363106 357.2583144 115.9936167 Exponents = 41.2326797 15.0702949 Cntr.Coeff.= .0006944 .0053608 .0273901 .1050055 .2869956 Cntr.Coeff.= .4655557 .2575967 CGTF# 2: Type = 1s Primitives = 4 Exponents = 94.7807183 28.5946221 3.7500876 1.3604739 Cntr.Coeff.= -.0196416 -.1002124 .5597698 .5262555 CGTF# 3: Type = 1s Primitives = 3 Exponents = 1.7476341 .2300715 .0841024 Cntr.Coeff.= -.1626338 .6711897 .4337733 CGTF# 4: Type = 2p Primitives = 7 Exponents = 532.3702814 125.9943797 40.2080995 14.8565483 5.8909416 Exponents = 2.3843285 .9458697 Cntr.Coeff.= .0016184 .0130545 .0616163 .1904614 .3684712 Cntr.Coeff.= .4138625 .1699302 CGTF# 5: Type = 2p Primitives = 4 Exponents = .4790381 .2004916 .0882031 .0391012 Cntr.Coeff.= .2121133 .4398052 .3791273 .1030991 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -68.8090499 -6.1553674 -.5396139 CGTF# 1 .9980466 -.2762046 .0683401 CGTF# 2 .0074449 1.0325982 -.3107640 CGTF# 3 -.0008812 .0108296 1.0411339 P Symmetry 2P 3P Orbital Energy = -4.2554238 -.2968970 CGTF# 4 .9989600 .2293036 CGTF# 5 .0046955 -1.0249289 ============================================================================== PHOSPHORUS K(2)L(8)3S(2)3P(3), 4S (743/74) 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 = -340.7075183523 Virial Ratio = -1.9999999527 Kinetic Energy = 340.7075344702 Potential Energy = -681.4150528225 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Exponents =42913.6498961 6437.56330071464.9914420 414.2734996 134.5726491 Exponents = 47.8680203 17.5111891 Cntr.Coeff.= 0.0006868 0.0053028 0.0271059 0.1040655 0.2851648 Cntr.Coeff.= 0.4653985 0.2604960 CGTF# 2: Type = 1s Primitives = 4 Exponents = 108.6352939 32.9396259 4.4303654 1.6428281 Cntr.Coeff.= -0.0203810 -0.1023440 0.5629052 0.5230512 CGTF# 3: Type = 1s Primitives = 3 Exponents = 2.2308023 0.3031456 0.1108398 Cntr.Coeff.= -0.1736251 0.6773528 0.4326510 CGTF# 4: Type = 2p Primitives = 7 Exponents = 650.0173043 153.8955649 49.2114739 18.2419874 7.2788258 Exponents = 2.9792134 1.1967719 Cntr.Coeff.= 0.0015170 0.0123322 0.0589101 0.1852666 0.3662931 Cntr.Coeff.= 0.4177005 0.1710989 CGTF# 5: Type = 2p Primitives = 4 Exponents = 0.6505812 0.2749448 0.1213474 0.0536028 Cntr.Coeff.= 0.2235251 0.4468137 0.3663345 0.0958839 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -79.9660312 -7.5100602 -0.6962017 CGTF# 1 0.9979478 -0.2818749 0.0753401 CGTF# 2 0.0076751 1.0336752 -0.3313870 CGTF# 3 -0.0009654 0.0114879 1.0465390 P Symmetry 2P 3P Orbital Energy = -5.4004736 -0.3914653 CGTF# 4 0.9988585 0.2560825 CGTF# 5 0.0046373 -1.0311522 ============================================================================== SULFUR K(2)L(8)3S(2)3P(4), 3P (743/74) 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 = -397.4919370845 Virial Ratio = -1.9999999507 Kinetic Energy = 397.4919566761 Potential Energy = -794.9838937606 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Exponents =49255.9631434 7388.92041611681.4976887 475.5224796 154.5384658 Exponents = 55.0038638 20.1402716 Cntr.Coeff.= 0.0006803 0.0052529 0.0268607 0.1032521 0.2835640 Cntr.Coeff.= 0.4652205 0.2630450 CGTF# 2: Type = 1s Primitives = 4 Exponents = 123.6208103 37.6255434 5.1666708 1.9496402 Cntr.Coeff.= -0.0210006 -0.1042514 0.5663218 0.5197479 CGTF# 3: Type = 1s Primitives = 3 Exponents = 2.7565060 0.3851658 0.1403062 Cntr.Coeff.= -0.1830071 0.6861221 0.4286551 CGTF# 4: Type = 2p Primitives = 7 Exponents = 776.1571853 183.8172063 58.8732130 21.8800284 8.7733784 Exponents = 3.6234443 1.4683498 Cntr.Coeff.= 0.0014453 0.0118197 0.0570019 0.1816757 0.3651981 Cntr.Coeff.= 0.4203417 0.1710369 CGTF# 5: Type = 2p Primitives = 4 Exponents = 0.8585347 0.3604889 0.1552031 0.0661855 Cntr.Coeff.= 0.2275587 0.4385287 0.3691053 0.1069960 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -92.0004628 -9.0033952 -0.8793182 CGTF# 1 0.9978611 -0.2868089 0.0814594 CGTF# 2 0.0078716 1.0346052 -0.3491866 CGTF# 3 -0.0010387 0.0121221 1.0514201 P Symmetry 2P 3P Orbital Energy = -6.6821687 -0.4371000 CGTF# 4 0.9985852 0.2752525 CGTF# 5 0.0053749 -1.0358124 ============================================================================== CHLORINE K(2)L(8)3S(2)3P(5), 2P (743/74) 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 = -459.4671374271 Virial Ratio = -1.9999999586 Kinetic Energy = 459.4671564378 Potential Energy = -918.9342938648 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Exponents =56049.5255731 8407.87213621913.3692172 541.1093489 175.9146572 Exponents = 62.6433431 22.9565666 Cntr.Coeff.= 0.0006744 0.0052079 0.0266403 0.1025220 0.2821400 Cntr.Coeff.= 0.4650643 0.2653153 CGTF# 2: Type = 1s Primitives = 4 Exponents = 139.7579493 42.6586757 5.9561702 2.2788094 Cntr.Coeff.= -0.0215118 -0.1059362 0.5701606 0.5161336 CGTF# 3: Type = 1s Primitives = 3 Exponents = 3.3236137 0.4747214 0.1725464 Cntr.Coeff.= -0.1900189 0.6907663 0.4276823 CGTF# 4: Type = 2p Primitives = 7 Exponents = 914.2337586 216.5568405 69.4487974 25.8676414 10.4161080 Exponents = 4.3355227 1.7693935 Cntr.Coeff.= 0.0013835 0.0113731 0.0553080 0.1783572 0.3638704 Cntr.Coeff.= 0.4225649 0.1718615 CGTF# 5: Type = 2p Primitives = 4 Exponents = 1.0823281 0.4541899 0.1936196 0.0811688 Cntr.Coeff.= 0.2325806 0.4373971 0.3664780 0.1094448 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -104.8801130 -10.6067436 -1.0727104 CGTF# 1 0.9977863 -0.2911025 0.0865317 CGTF# 2 0.0080356 1.0354263 -0.3636167 CGTF# 3 -0.0011006 0.0126933 1.0555071 P Symmetry 2P 3P Orbital Energy = -8.0720404 -0.5061035 CGTF# 4 0.9982811 0.2918635 CGTF# 5 0.0061882 -1.0400535 ============================================================================== ARGON 1S(2)2S(2)2P(6)3S(2)3P(6), 1S (743/74) 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 = -526.8003015936 Virial Ratio = -2.0000000385 Kinetic Energy = 526.8002813036 Potential Energy = -1053.6005828973 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Exponents =63248.0853339 9487.77039892159.1569287 610.6600023 198.5993406 Exponents = 70.7601585 25.9537919 Cntr.Coeff.= 0.0006697 0.0051717 0.0264621 0.1019265 0.2809524 Cntr.Coeff.= 0.4648833 0.2672197 CGTF# 2: Type = 1s Primitives = 4 Exponents = 157.0363923 48.0373607 6.7990777 2.6302472 Cntr.Coeff.= -0.0219369 -0.1074312 0.5741621 0.5124180 CGTF# 3: Type = 1s Primitives = 3 Exponents = 3.9334106 0.5719727 0.2076012 Cntr.Coeff.= -0.1953843 0.6931983 0.4281530 CGTF# 4: Type = 2p Primitives = 7 Exponents = 1063.0722031 251.8596681 80.8603731 30.1766513 12.1960426 Exponents = 5.1114581 2.0984270 Cntr.Coeff.= 0.0013323 0.0109991 0.0538735 0.1754843 0.3625959 Cntr.Coeff.= 0.4243017 0.1729442 CGTF# 5: Type = 2p Primitives = 4 Exponents = 1.3239472 0.5563973 0.2364067 0.0982807 Cntr.Coeff.= 0.2372603 0.4381458 0.3628360 0.1088350 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -118.6057059 -12.3215907 -1.2771604 CGTF# 1 0.9977230 -0.2948731 0.0908289 CGTF# 2 0.0081680 1.0361557 -0.3757485 CGTF# 3 -0.0011530 0.0132101 1.0590309 P Symmetry 2P 3P Orbital Energy = -9.5714393 -0.5906928 CGTF# 4 0.9986688 0.3037414 CGTF# 5 0.0046084 -1.0438280 ==============================================================================