================================================================================ SODIUM K(2)L(8)3S(1), 2S (333/3) 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 = -160.8774115068 Virial Ratio = -2.0000000081 Kinetic Energy = 160.8774101976 Potential Energy = -321.7548217044 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 3 Exponents = 546.5418597 82.3521563 17.7735359 Cntr.Coeff.= 0.0677621 0.3913223 0.6673143 CGTF# 2: Type = 1s Primitives = 3 Exponents = 23.2905676 1.8646408 0.6221515 Cntr.Coeff.= -0.0844822 0.5989563 0.4763473 CGTF# 3: Type = 1s Primitives = 3 Exponents = 0.4842268 0.0569985 0.0227308 Cntr.Coeff.= -0.1117628 0.6462700 0.4316568 CGTF# 4: Type = 2p Primitives = 3 Exponents = 18.1680013 3.8488965 0.8849540 Cntr.Coeff.= 0.1229410 0.4776708 0.6074135 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -40.1366093 -2.7604032 -0.1789417 CGTF# 1 0.9905997 0.2624534 0.0368712 CGTF# 2 0.0397043 -1.0226832 -0.1916840 CGTF# 3 -0.0045111 -0.0085267 1.0158618 P Symmetry 2P Orbital Energy = -1.4511658 CGTF# 4 1.0000000 ================================================================================ MAGNESIUM K(2)L(8)3S(2), 1S (333/3) 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 = -198.4596921554 Virial Ratio = -1.9999999972 Kinetic Energy = 198.4596927153 Potential Energy = -396.9193848707 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 3 Exponents = 656.6505768 98.9919903 21.4006720 Cntr.Coeff.= 0.0672130 0.3896512 0.6689403 CGTF# 2: Type = 1s Primitives = 3 Exponents = 28.0985826 2.3015866 0.8072188 Cntr.Coeff.= -0.0868922 0.6106681 0.4613562 CGTF# 3: Type = 1s Primitives = 3 Exponents = 0.8622305 0.1036298 0.0379922 Cntr.Coeff.= -0.1255866 0.6234621 0.4658877 CGTF# 4: Type = 2p Primitives = 3 Exponents = 23.6345814 5.0698074 1.2145154 Cntr.Coeff.= 0.1188293 0.4764554 0.6040131 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -48.6299157 -3.7296861 -0.2494023 CGTF# 1 -0.9897895 0.2719094 0.0492580 CGTF# 2 -0.0417594 -1.0240437 -0.2374037 CGTF# 3 0.0059591 -0.0086791 1.0245613 P Symmetry 2P Orbital Energy = -2.2109214 CGTF# 4 1.0000000 ===================================================================== ALUMINUM K(2)L(8)3S(2)3P(1), 2P (333/33) 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 = -240.5583148790 Virial Ratio = -1.9999999741 Kinetic Energy = 240.5583211090 Potential Energy = -481.1166359880 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 3 Exponents = 777.4118932 117.2456858 25.3845468 Cntr.Coeff.= 0.0667058 0.3880460 0.6705040 CGTF# 2: Type = 1s Primitives = 3 Exponents = 33.3683778 2.7865625 1.0144976 Cntr.Coeff.= -0.0891910 0.6224417 0.4473812 CGTF# 3: Type = 1s Primitives = 3 Exponents = 1.2728464 0.1628946 0.0594855 Cntr.Coeff.= -0.1444009 0.6495434 0.4484515 CGTF# 4: Type = 2p Primitives = 3 Exponents = 30.8702295 6.7085948 1.6718558 Cntr.Coeff.= 0.1109603 0.4647005 0.6130297 CGTF# 5: Type = 2p Primitives = 3 Exponents = 0.2869785 0.1059360 0.0407520 Cntr.Coeff.= 0.3404275 0.5332931 0.2532156 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -58.0159511 -4.8509134 -0.3787661 CGTF# 1 0.9890328 -0.2798216 0.0615361 CGTF# 2 0.0437057 1.0247764 -0.2817415 CGTF# 3 -0.0073407 0.0103615 1.0343162 P Symmetry 2P 3P Orbital Energy = -3.1264281 -0.2065373 CGTF# 4 0.9913414 0.2179841 CGTF# 5 0.0448208 -1.0140344 ================================================================================ SILICON K(2)L(8)3S(2)3P(2), 3P (333/33) 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 = -287.3393517344 Virial Ratio = -2.0000000003 Kinetic Energy = 287.3393516480 Potential Energy = -574.6787033824 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 3 Exponents = 908.5998858 137.0794425 29.7170991 Cntr.Coeff.= 0.0662595 0.3866208 0.6718916 CGTF# 2: Type = 1s Primitives = 3 Exponents = 39.1138058 3.3185501 1.2407792 Cntr.Coeff.= -0.0912389 0.6335106 0.4349209 CGTF# 3: Type = 1s Primitives = 3 Exponents = 1.7249268 0.2290207 0.0836011 Cntr.Coeff.= -0.1602673 0.6681141 0.4366056 CGTF# 4: Type = 2p Primitives = 3 Exponents = 38.0723054 8.3404923 2.1289509 Cntr.Coeff.= 0.1079234 0.4622089 0.6131016 CGTF# 5: Type = 2p Primitives = 3 Exponents = 0.4389896 0.1681366 0.0620353 Cntr.Coeff.= 0.2737515 0.5464826 0.3053460 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -68.2594192 -6.0954625 -0.5265079 CGTF# 1 0.9883785 -0.2864644 0.0710177 CGTF# 2 0.0453132 1.0256259 -0.3105622 CGTF# 3 -0.0083756 0.0110411 1.0415526 P Symmetry 2P 3P Orbital Energy = -4.1608462 -0.2900932 CGTF# 4 0.9906969 0.2357248 CGTF# 5 0.0442286 -1.0173939 ================================================================================ PHOSPHORUS K(2)L(8)3S(2)3P(3), 4S (333/33) 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 = -338.9909006427 Virial Ratio = -2.0000000058 Kinetic Energy = 338.9908986758 Potential Energy = -677.9817993184 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 3 Exponents = 1050.1633607 158.4856584 34.3965007 Cntr.Coeff.= 0.0658676 0.3853582 0.6731198 CGTF# 2: Type = 1s Primitives = 3 Exponents = 45.3360860 3.8953609 1.4845840 Cntr.Coeff.= -0.0930440 0.6445437 0.4229867 CGTF# 3: Type = 1s Primitives = 3 Exponents = 2.2164305 0.3017948 0.1101545 Cntr.Coeff.= -0.1722757 0.6786423 0.4311682 CGTF# 4: Type = 2p Primitives = 3 Exponents = 46.0672342 10.1600907 2.6445011 Cntr.Coeff.= 0.1052249 0.4595697 0.6138671 CGTF# 5: Type = 2p Primitives = 3 Exponents = 0.6370178 0.2446440 0.0880154 Cntr.Coeff.= 0.2395988 0.5583428 0.3269373 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -79.3427177 -7.4469879 -0.6836529 CGTF# 1 0.9878128 -0.2921225 0.0785427 CGTF# 2 0.0466454 1.0263940 -0.3310381 CGTF# 3 -0.0091612 0.0116276 1.0470248 P Symmetry 2P 3P Orbital Energy = -5.3009306 -0.3828193 CGTF# 4 0.9896596 0.2575502 CGTF# 5 0.0448360 -1.0216399 ================================================================================ SULFUR K(2)L(8)3S(2)3P(4), 3P (333/33) 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 = -395.5457128806 Virial Ratio = -1.9999999949 Kinetic Energy = 395.5457148888 Potential Energy = -791.0914277694 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 3 Exponents = 1202.2147739 181.4813158 39.4267166 Cntr.Coeff.= 0.0655144 0.3842081 0.6742388 CGTF# 2: Type = 1s Primitives = 3 Exponents = 52.0306783 4.5190569 1.7471615 Cntr.Coeff.= -0.0946364 0.6548216 0.4121061 CGTF# 3: Type = 1s Primitives = 3 Exponents = 2.7495295 0.3832756 0.1393425 Cntr.Coeff.= -0.1823895 0.6902423 0.4243597 CGTF# 4: Type = 2p Primitives = 3 Exponents = 54.6935272 12.1292608 3.2070503 Cntr.Coeff.= 0.1032004 0.4579138 0.6139585 CGTF# 5: Type = 2p Primitives = 3 Exponents = 0.8686855 0.3215171 0.1097317 Cntr.Coeff.= 0.2288161 0.5598293 0.3457801 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -91.2980884 -8.9360111 -0.8667301 CGTF# 1 0.9873084 -0.2970432 0.0850701 CGTF# 2 0.0478127 1.0270710 -0.3485215 CGTF# 3 -0.0098319 0.0121403 1.0519317 P Symmetry 2P 3P Orbital Energy = -6.5761969 -0.4268125 CGTF# 4 0.9888198 0.2746041 CGTF# 5 0.0454003 -1.0252370 ================================================================================ CHLORINE K(2)L(8)3S(2)3P(5), 2P (333/33) 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 = -457.2752786118 Virial Ratio = -2.0000000218 Kinetic Energy = 457.2752686406 Potential Energy = -914.5505472523 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 3 Exponents = 1364.6256274 206.0469052 44.8032709 Cntr.Coeff.= 0.0652016 0.3831848 0.6752331 CGTF# 2: Type = 1s Primitives = 3 Exponents = 59.1975470 5.1883976 2.0268606 Cntr.Coeff.= -0.0960275 0.6644745 0.4020715 CGTF# 3: Type = 1s Primitives = 3 Exponents = 3.3228948 0.4720657 0.1712077 Cntr.Coeff.= -0.1898685 0.6970641 0.4211997 CGTF# 4: Type = 2p Primitives = 3 Exponents = 64.0593317 14.2734224 3.8240545 Cntr.Coeff.= 0.1014069 0.4562935 0.6143086 CGTF# 5: Type = 2p Primitives = 3 Exponents = 1.1173229 0.4062703 0.1355547 Cntr.Coeff.= 0.2268239 0.5621399 0.3495993 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -104.0934237 -10.5341944 -1.0599075 CGTF# 1 0.9868673 -0.3013315 -0.0904616 CGTF# 2 0.0488080 1.0276774 0.3627325 CGTF# 3 -0.0103744 0.0125936 -1.0560609 P Symmetry 2P 3P Orbital Energy = -7.9588415 -0.4945509 CGTF# 4 0.9879207 0.2902467 CGTF# 5 0.0464148 -1.0286283 ================================================================================ ARGON 1S(2)2S(2)2P(6)3S(2)3P(6), 1S (333/33) 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 = -524.3463521344 Virial Ratio = -2.0000000018 Kinetic Energy = 524.3463512120 Potential Energy = -1048.6927033464 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 3 Exponents = 1537.3945000 232.1822869 50.5261540 Cntr.Coeff.= 0.0649229 0.3822691 0.6761221 CGTF# 2: Type = 1s Primitives = 3 Exponents = 66.8350941 5.9039439 2.3237950 Cntr.Coeff.= -0.0972492 0.6733508 0.3929649 CGTF# 3: Type = 1s Primitives = 3 Exponents = 3.9383438 0.5683677 0.2058233 Cntr.Coeff.= -0.1955130 0.7011615 0.4199705 CGTF# 4: Type = 2p Primitives = 3 Exponents = 74.1512786 16.5894054 4.4945922 Cntr.Coeff.= 0.0998267 0.4547890 0.6147597 CGTF# 5: Type = 2p Primitives = 3 Exponents = 1.3840365 0.4987462 0.1648769 Cntr.Coeff.= 0.2277862 0.5643173 0.3482163 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -117.7295811 -12.2431931 -1.2640045 CGTF# 1 0.9864784 -0.3051025 -0.0950153 CGTF# 2 0.0496682 1.0282215 0.3747335 CGTF# 3 -0.0108261 0.0129960 -1.0596457 P Symmetry 2P 3P Orbital Energy = -9.4503447 -0.5779818 CGTF# 4 0.9878789 0.3012010 CGTF# 5 0.0447416 -1.0318067 ================================================================================