======================================================================= SODIUM K(2)L(8)3S(1), 2S (433/4) 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 = -161.6235184773 Virial Ratio = -2.0000000044 Kinetic Energy = 161.6235177681 Potential Energy = -323.2470362454 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 4 Exponents = 1575.7425790 237.5721786 53.4646429 14.2168719 Cntr.Coeff.= 0.0189299 0.1320452 0.4593002 0.5287118 CGTF# 2: Type = 1s Primitives = 3 Exponents = 21.3547121 1.9482172 0.6388113 Cntr.Coeff.= -0.0859739 0.5751483 0.5045558 CGTF# 3: Type = 1s Primitives = 3 Exponents = 0.5062719 0.0569220 0.0226829 Cntr.Coeff.= -0.1139897 0.6520130 0.4252314 CGTF# 4: Type = 2p Primitives = 4 Exponents = 38.8748238 8.6738934 2.4027046 0.6542881 Cntr.Coeff.= 0.0426013 0.2304720 0.5117412 0.4485835 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -40.3917109 -2.7848589 -0.1806344 CGTF# 1 0.9942305 0.2654183 0.0377300 CGTF# 2 0.0234250 -1.0274378 -0.1898103 CGTF# 3 -0.0024622 -0.0082696 1.0154398 P Symmetry 2P Orbital Energy = -1.5005643 CGTF# 4 1.0000000 ======================================================================= MAGNESIUM K(2)L(8)3S(2), 1S (433/4) 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 = -199.3392851966 Virial Ratio = -1.9999999453 Kinetic Energy = 199.3392960945 Potential Energy = -398.6785812911 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 4 Exponents = 1895.8214138 285.8353575 64.3875408 17.1436500 Cntr.Coeff.= 0.0187246 0.1308673 0.4574582 0.5313041 CGTF# 2: Type = 1s Primitives = 3 Exponents = 25.7076482 2.4210477 0.8358088 Cntr.Coeff.= -0.0886212 0.5796837 0.4970044 CGTF# 3: Type = 1s Primitives = 3 Exponents = 0.8877322 0.1040509 0.0381235 Cntr.Coeff.= -0.1263678 0.6247024 0.4640792 CGTF# 4: Type = 2p Primitives = 4 Exponents = 50.4815398 11.3494862 3.1979349 0.9081964 Cntr.Coeff.= 0.0405398 0.2249648 0.5150987 0.4417971 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -48.9310108 -3.7556465 -0.2514705 CGTF# 1 0.9937020 0.2752286 0.0506048 CGTF# 2 0.0247490 -1.0291876 -0.2381336 CGTF# 3 -0.0032650 -0.0083065 1.0245552 P Symmetry 2P Orbital Energy = -2.2644919 CGTF# 4 1.0000000 ======================================================================= ALUMINUM K(2)L(8)3S(2)3P(1), 2P (433/43) 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 = -241.5642425634 Virial Ratio = -1.9999999722 Kinetic Energy = 241.5642492682 Potential Energy = -483.1284918316 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 4 Exponents = 2247.3128234 338.8345702 76.3881132 20.3630405 Cntr.Coeff.= 0.0185369 0.1297779 0.4556891 0.5337678 CGTF# 2: Type = 1s Primitives = 3 Exponents = 30.4827764 2.9497087 1.0600328 Cntr.Coeff.= -0.0911107 0.5835718 0.4910915 CGTF# 3: Type = 1s Primitives = 3 Exponents = 1.2927752 0.1640365 0.0599502 Cntr.Coeff.= -0.1468891 0.6546483 0.4437204 CGTF# 4: Type = 2p Primitives = 4 Exponents = 65.8979534 14.9252416 4.2833446 1.2660448 Cntr.Coeff.= 0.0369825 0.2119371 0.5081972 0.4534701 CGTF# 5: Type = 2p Primitives = 3 Exponents = 0.2973581 0.1099186 0.0404112 Cntr.Coeff.= 0.2571319 0.5458934 0.3264346 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -58.3807740 -4.8936150 -0.3891157 CGTF# 1 -0.9932092 0.2834384 0.0631287 CGTF# 2 -0.0259919 -1.0303831 -0.2828475 CGTF# 3 0.0040213 -0.0094922 1.0344556 P Symmetry 2P 3P Orbital Energy = -3.1962949 -0.2095731 CGTF# 4 0.9960236 0.1957465 CGTF# 5 0.0218127 -1.0148419 ======================================================================= SILICON K(2)L(8)3S(2)3P(2), 3P (433/43) 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 = -288.4967313752 Virial Ratio = -2.0000000175 Kinetic Energy = 288.4967263328 Potential Energy = -576.9934577080 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 4 Exponents = 2629.3324296 396.4366505 89.4371286 23.8668058 Cntr.Coeff.= 0.0183735 0.1288261 0.4541150 0.5359432 CGTF# 2: Type = 1s Primitives = 3 Exponents = 35.7013925 3.5259434 1.3046313 Cntr.Coeff.= -0.0932890 0.5893292 0.4840867 CGTF# 3: Type = 1s Primitives = 3 Exponents = 1.7375143 0.2302206 0.0841066 Cntr.Coeff.= -0.1618252 0.6687480 0.4363109 CGTF# 4: Type = 2p Primitives = 4 Exponents = 81.5610766 18.5660898 5.3882673 1.6329026 Cntr.Coeff.= 0.0353455 0.2064540 0.5075171 0.4542832 CGTF# 5: Type = 2p Primitives = 3 Exponents = 0.4605365 0.1709833 0.0617708 Cntr.Coeff.= 0.2441385 0.5551106 0.3294163 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -68.6761621 -6.1392382 -0.5358903 CGTF# 1 0.9927853 -0.2903525 0.0724786 CGTF# 2 0.0270107 1.0315380 -0.3114754 CGTF# 3 -0.0045629 0.0101795 1.0415885 P Symmetry 2P 3P Orbital Energy = -4.2339736 -0.2952901 CGTF# 4 0.9950644 0.2297123 CGTF# 5 0.0230714 -1.0209743 ======================================================================= PHOSPHORUS K(2)L(8)3S(2)3P(3), 4S (433/43) 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 = -340.3118239910 Virial Ratio = -1.9999999526 Kinetic Energy = 340.3118401136 Potential Energy = -680.6236641046 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 4 Exponents = 3041.8246277 458.6338127 103.5327570 27.6543964 Cntr.Coeff.= 0.0182306 0.1279905 0.4527140 0.5378678 CGTF# 2: Type = 1s Primitives = 3 Exponents = 41.3572829 4.1504466 1.5696934 Cntr.Coeff.= -0.0951873 0.5958639 0.4767675 CGTF# 3: Type = 1s Primitives = 3 Exponents = 2.2217769 0.3032851 0.1108004 Cntr.Coeff.= -0.1729802 0.6764748 0.4336172 CGTF# 4: Type = 2p Primitives = 4 Exponents = 98.7107233 22.5615228 6.6062291 2.0408682 Cntr.Coeff.= 0.0340772 0.2021706 0.5071276 0.4547870 CGTF# 5: Type = 2p Primitives = 3 Exponents = 0.6374739 0.2372048 0.0854282 Cntr.Coeff.= 0.2479342 0.5597282 0.3204545 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -79.8158195 -7.4930072 -0.6925799 CGTF# 1 0.9924180 -0.2962556 0.0799163 CGTF# 2 0.0278606 1.0325625 -0.3322558 CGTF# 3 -0.0049773 0.0107835 1.0470926 P Symmetry 2P 3P Orbital Energy = -5.3782866 -0.3893080 CGTF# 4 0.9943766 0.2557372 CGTF# 5 0.0236348 -1.0264637 ======================================================================= SULFUR K(2)L(8)3S(2)3P(4), 3P (433/43) 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 = -397.0440353100 Virial Ratio = -1.9999999921 Kinetic Energy = 397.0440384637 Potential Energy = -794.0880737737 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 4 Exponents = 3485.1997532 525.4870361 118.6888358 31.7296838 Cntr.Coeff.= 0.0181021 0.1272361 0.4514314 0.5396214 CGTF# 2: Type = 1s Primitives = 3 Exponents = 47.4463229 4.8254275 1.8565308 Cntr.Coeff.= -0.0968583 0.6023485 0.4697756 CGTF# 3: Type = 1s Primitives = 3 Exponents = 2.7487180 0.3851687 0.1401699 Cntr.Coeff.= -0.1824735 0.6863638 0.4284742 CGTF# 4: Type = 2p Primitives = 4 Exponents = 117.0606085 26.8436030 7.9151014 2.4817973 Cntr.Coeff.= 0.0331855 0.1993202 0.5077131 0.4537954 CGTF# 5: Type = 2p Primitives = 3 Exponents = 0.8357958 0.3028815 0.1048037 Cntr.Coeff.= 0.2583427 0.5549937 0.3241822 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -91.8314991 -8.9849552 -0.8755279 CGTF# 1 0.9920896 -0.3013944 0.0864085 CGTF# 2 0.0286081 1.0334557 -0.3500875 CGTF# 3 -0.0053334 0.0113409 1.0520434 P Symmetry 2P 3P Orbital Energy = -6.6587255 -0.4344071 CGTF# 4 0.9938190 0.2744253 CGTF# 5 0.0242552 -1.0307265 ======================================================================= CHLORINE K(2)L(8)3S(2)3P(5), 2P (433/43) 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 = -458.9634312168 Virial Ratio = -1.9999999698 Kinetic Energy = 458.9634451004 Potential Energy = -917.9268763172 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 4 Exponents = 3958.9832762 596.9257040 134.8892335 36.0882023 Cntr.Coeff.= 0.0179887 0.1265691 0.4502881 0.5411779 CGTF# 2: Type = 1s Primitives = 3 Exponents = 53.9681606 5.5493084 2.1634415 Cntr.Coeff.= -0.0983157 0.6088166 0.4630030 CGTF# 3: Type = 1s Primitives = 3 Exponents = 3.3171336 0.4744492 0.1722550 Cntr.Coeff.= -0.1895389 0.6919689 0.4264935 CGTF# 4: Type = 2p Primitives = 4 Exponents = 136.9510939 31.4922369 9.3407318 2.9645966 Cntr.Coeff.= 0.0324161 0.1968076 0.5081540 0.4531701 CGTF# 5: Type = 2p Primitives = 3 Exponents = 1.0498800 0.3770081 0.1283575 Cntr.Coeff.= 0.2673246 0.5533461 0.3206482 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -104.6911260 -10.5866572 -1.0686954 CGTF# 1 0.9918022 -0.3058721 0.0917931 CGTF# 2 0.0292459 1.0342472 -0.3645358 CGTF# 3 -0.0056228 0.0118446 1.0561888 P Symmetry 2P 3P Orbital Energy = -8.0471325 -0.5029965 CGTF# 4 0.9932404 0.2907676 CGTF# 5 0.0250994 -1.0346218 ======================================================================= ARGON 1S(2)2S(2)2P(6)3S(2)3P(6), 1S (433/43) 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 = -526.2371195941 Virial Ratio = -1.9999999683 Kinetic Energy = 526.2371362533 Potential Energy = -1052.4742558475 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 4 Exponents = 4463.1788989 672.9495285 152.1337819 40.7298948 Cntr.Coeff.= 0.0178880 0.1259754 0.4492635 0.5425677 CGTF# 2: Type = 1s Primitives = 3 Exponents = 60.9211353 6.3225492 2.4904268 Cntr.Coeff.= -0.0995944 0.6150456 0.4566061 CGTF# 3: Type = 1s Primitives = 3 Exponents = 3.9282794 0.5713311 0.2071219 Cntr.Coeff.= -0.1949191 0.6951643 0.4261461 CGTF# 4: Type = 2p Primitives = 4 Exponents = 158.3524610 36.5002957 10.8808346 3.4883776 Cntr.Coeff.= 0.0317530 0.1946146 0.5085495 0.4527022 CGTF# 5: Type = 2p Primitives = 3 Exponents = 1.2813783 0.4589381 0.1553426 Cntr.Coeff.= 0.2747571 0.5527073 0.3152383 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -118.3954711 -12.2996553 -1.2728792 CGTF# 1 0.9915487 -0.3098084 -0.0963586 CGTF# 2 0.0297969 1.0349511 0.3766899 CGTF# 3 -0.0058647 0.0123012 -1.0597669 P Symmetry 2P 3P Orbital Energy = -9.5449095 -0.5872120 CGTF# 4 0.9934233 0.3023350 CGTF# 5 0.0234595 -1.0381454 =======================================================================