=================================================================================== SODIUM K(2)L(8)3S(1), 2S (533/5) 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 = -161.7940256214 Virial Ratio = -1.9999999730 Kinetic Energy = 161.7940299976 Potential Energy = -323.5880556190 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 5 Exponents = 4096.9635259 616.3065206 139.9234486 39.0616210 11.9253590 Cntr.Coeff.= 0.0058321 0.0434867 0.1935901 0.4849272 0.4169838 CGTF# 2: Type = 1s Primitives = 3 Exponents = 20.6741577 1.9806481 0.6451695 Cntr.Coeff.= -0.0864294 0.5677187 0.5136044 CGTF# 3: Type = 1s Primitives = 3 Exponents = 0.5101884 0.0573054 0.0228090 Cntr.Coeff.= -0.1150463 0.6510125 0.4266251 CGTF# 4: Type = 2p Primitives = 5 Exponents = 75.3974467 17.2737343 5.1838656 1.6599580 0.5123127 Cntr.Coeff.= 0.0154377 0.0997514 0.3121288 0.4930726 0.3240055 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -40.4546255 -2.7915513 -0.1814398 CGTF# 1 0.9962847 0.2673818 0.0382915 CGTF# 2 0.0147615 -1.0300125 -0.1903799 CGTF# 3 -0.0014165 -0.0084828 1.0154192 P Symmetry 2P Orbital Energy = -1.5131265 CGTF# 4 1.0000000 =================================================================================== MAGNESIUM K(2)L(8)3S(2), 1S (533/5) 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 = -199.5388124894 Virial Ratio = -2.0000000350 Kinetic Energy = 199.5388055141 Potential Energy = -399.0776180035 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 5 Exponents = 4935.1716945 742.3786831 168.5770658 47.1237845 14.4027296 Cntr.Coeff.= 0.0057574 0.0429652 0.1918491 0.4831840 0.4204497 CGTF# 2: Type = 1s Primitives = 3 Exponents = 24.8706320 2.4639713 0.8447149 Cntr.Coeff.= -0.0891433 0.5712338 0.5071966 CGTF# 3: Type = 1s Primitives = 3 Exponents = 0.8907900 0.1044798 0.0382542 Cntr.Coeff.= -0.1266384 0.6244773 0.4644628 CGTF# 4: Type = 2p Primitives = 5 Exponents = 98.0924777 22.5962755 6.8422077 2.2344574 0.7165247 Cntr.Coeff.= 0.0144729 0.0954512 0.3077785 0.4995003 0.3149655 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -49.0044215 -3.7623034 -0.2523159 CGTF# 1 0.9959289 0.2773315 0.0512869 CGTF# 2 0.0156537 -1.0319785 -0.2393813 CGTF# 3 -0.0018767 -0.0083930 1.0246685 P Symmetry 2P Orbital Energy = -2.2775497 CGTF# 4 1.0000000 =================================================================================== ALUMINUM K(2)L(8)3S(2)3P(1), 2P (533/53) 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 = -241.7906639568 Virial Ratio = -1.9999999809 Kinetic Energy = 241.7906685815 Potential Energy = -483.5813325383 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 5 Exponents = 5856.9347668 881.0152005 200.0891246 55.9959620 17.1323038 Cntr.Coeff.= 0.0056891 0.0424864 0.1902234 0.4815140 0.4237261 CGTF# 2: Type = 1s Primitives = 3 Exponents = 29.4773489 3.0041512 1.0715236 Cntr.Coeff.= -0.0916851 0.5743301 0.5021944 CGTF# 3: Type = 1s Primitives = 3 Exponents = 1.2936231 0.1645639 0.0601271 Cntr.Coeff.= -0.1473646 0.6556987 0.4429473 CGTF# 4: Type = 2p Primitives = 5 Exponents = 129.0018171 29.8756048 9.1319889 3.0460393 1.0154874 Cntr.Coeff.= 0.0128581 0.0869291 0.2922818 0.4984555 0.3295143 CGTF# 5: Type = 2p Primitives = 3 Exponents = 0.3049290 0.1103808 0.0400343 Cntr.Coeff.= 0.2402363 0.5490415 0.3423147 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -58.4687880 -4.9038854 -0.3919458 CGTF# 1 -0.9955965 0.2856536 0.0638786 CGTF# 2 -0.0164904 -1.0334173 -0.2841697 CGTF# 3 0.0023136 -0.0092957 1.0346399 P Symmetry 2P 3P Orbital Energy = -3.2128295 -0.2097751 CGTF# 4 0.9978125 0.1924103 CGTF# 5 0.0119154 -1.0161247 =================================================================================== SILICON K(2)L(8)3S(2)3P(2), 3P (533/53) 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 = -288.7557089327 Virial Ratio = -2.0000000084 Kinetic Energy = 288.7557065215 Potential Energy = -577.5114154542 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 5 Exponents = 6859.3405428 1031.7756116 234.3588545 65.6507936 20.1057548 Cntr.Coeff.= 0.0056300 0.0420714 0.1888064 0.4800264 0.4266028 CGTF# 2: Type = 1s Primitives = 3 Exponents = 34.5151110 3.5932480 1.3194569 Cntr.Coeff.= -0.0939093 0.5793265 0.4960326 CGTF# 3: Type = 1s Primitives = 3 Exponents = 1.7365449 0.2307004 0.0842728 Cntr.Coeff.= -0.1619855 0.6687422 0.4365013 CGTF# 4: Type = 2p Primitives = 5 Exponents = 160.1602647 37.2145085 11.4416451 3.8651297 1.3186578 Cntr.Coeff.= 0.0121235 0.0832344 0.2864219 0.5004879 0.3302909 CGTF# 5: Type = 2p Primitives = 3 Exponents = 0.4538858 0.1666632 0.0604587 Cntr.Coeff.= 0.2537300 0.5538986 0.3224519 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -68.7760741 -6.1494577 -0.5383942 CGTF# 1 0.9953106 -0.2926763 0.0732162 CGTF# 2 0.0171766 1.0347561 -0.3127071 CGTF# 3 -0.0026252 0.0098972 1.0417554 P Symmetry 2P 3P Orbital Energy = -4.2507716 -0.2964983 CGTF# 4 0.9972095 0.2289726 CGTF# 5 0.0128192 -1.0230791 =================================================================================== PHOSPHORUS K(2)L(8)3S(2)3P(3), 4S (533/53) 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 = -340.6062296214 Virial Ratio = -1.9999999953 Kinetic Energy = 340.6062312240 Potential Energy = -681.2124608454 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 5 Exponents = 7942.3475634 1194.6543953 271.3853807 76.0880237 23.3229328 Cntr.Coeff.= 0.0055784 0.0417089 0.1875621 0.4786981 0.4291429 CGTF# 2: Type = 1s Primitives = 3 Exponents = 39.9780448 4.2316468 1.5883498 Cntr.Coeff.= -0.0958441 0.5852012 0.4894377 CGTF# 3: Type = 1s Primitives = 3 Exponents = 2.2193828 0.3037647 0.1109715 Cntr.Coeff.= -0.1729371 0.6759033 0.4343139 CGTF# 4: Type = 2p Primitives = 5 Exponents = 194.1759955 45.2327794 13.9708346 4.7663954 1.6541561 Cntr.Coeff.= 0.0115755 0.0804716 0.2820561 0.5023693 0.3303600 CGTF# 5: Type = 2p Primitives = 3 Exponents = 0.6181979 0.2291191 0.0832774 Cntr.Coeff.= 0.2661819 0.5554349 0.3073944 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -79.9287381 -7.5035073 -0.6949073 CGTF# 1 0.9950625 -0.2986761 0.0806628 CGTF# 2 0.0177510 1.0359379 -0.3334997 CGTF# 3 -0.0028664 0.0104413 1.0472609 P Symmetry 2P 3P Orbital Energy = -5.3956958 -0.3909038 CGTF# 4 0.9968462 0.2555513 CGTF# 5 0.0130213 -1.0289992 =================================================================================== SULFUR K(2)L(8)3S(2)3P(4), 3P (533/53) 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 = -397.3770055717 Virial Ratio = -1.9999999899 Kinetic Energy = 397.3770095689 Potential Energy = -794.7540151406 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 5 Exponents = 9106.8579911 1369.7934664 311.2022177 87.3180393 26.7873792 Cntr.Coeff.= 0.0055323 0.0413845 0.1864415 0.4774806 0.4314457 CGTF# 2: Type = 1s Primitives = 3 Exponents = 45.8609396 4.9217529 1.8796219 Cntr.Coeff.= -0.0975477 0.5910845 0.4830986 CGTF# 3: Type = 1s Primitives = 3 Exponents = 2.7452091 0.3856631 0.1403515 Cntr.Coeff.= -0.1823060 0.6854979 0.4294253 CGTF# 4: Type = 2p Primitives = 5 Exponents = 230.5117492 53.8022620 16.6782071 5.7342171 2.0148811 Cntr.Coeff.= 0.0111935 0.0785957 0.2793968 0.5045704 0.3287128 CGTF# 5: Type = 2p Primitives = 3 Exponents = 0.8067457 0.2924615 0.1022562 Cntr.Coeff.= 0.2781053 0.5491058 0.3108473 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -91.9584041 -8.9959466 -0.8777816 CGTF# 1 0.9948403 -0.3039018 0.0871802 CGTF# 2 0.0182568 1.0369670 -0.3513699 CGTF# 3 -0.0030752 0.0109621 1.0522141 P Symmetry 2P 3P Orbital Energy = -6.6770411 -0.4362954 CGTF# 4 0.9964736 0.2744381 CGTF# 5 0.0136061 -1.0334848 =================================================================================== CHLORINE K(2)L(8)3S(2)3P(5), 2P (533/53) 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 = -459.3376196662 Virial Ratio = -1.9999999470 Kinetic Energy = 459.3376440306 Potential Energy = -918.6752636969 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 5 Exponents =10351.7573743 1557.0190993 353.7687319 99.3284049 30.4948895 Cntr.Coeff.= 0.0054918 0.0410986 0.1854508 0.4763930 0.4334874 CGTF# 2: Type = 1s Primitives = 3 Exponents = 52.1641377 5.6617259 2.1914578 Cntr.Coeff.= -0.0990321 0.5970392 0.4768811 CGTF# 3: Type = 1s Primitives = 3 Exponents = 3.3127020 0.4749904 0.1724596 Cntr.Coeff.= -0.1893034 0.6908703 0.4276534 CGTF# 4: Type = 2p Primitives = 5 Exponents = 270.0319409 63.1282377 19.6299116 6.7935511 2.4106084 Cntr.Coeff.= 0.0108610 0.0769310 0.2769030 0.5063695 0.3277840 CGTF# 5: Type = 2p Primitives = 3 Exponents = 1.0118616 0.3644922 0.1254132 Cntr.Coeff.= 0.2873314 0.5464557 0.3077813 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -104.8329628 -10.5982923 -1.0709073 CGTF# 1 0.9946458 -0.3084552 0.0925932 CGTF# 2 0.0186884 1.0378774 -0.3658420 CGTF# 3 -0.0032465 0.0114367 1.0563569 P Symmetry 2P 3P Orbital Energy = -8.0665091 -0.5050795 CGTF# 4 0.9960730 0.2908581 CGTF# 5 0.0143499 -1.0375712 =================================================================================== ARGON 1S(2)2S(2)2P(6)3S(2)3P(6), 1S (533/53) 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 = -526.6552421374 Virial Ratio = -1.9999999797 Kinetic Energy = 526.6552528265 Potential Energy = -1053.3104949639 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 5 Exponents =11676.6914710 1756.2779068 399.0727388 112.1162235 34.4448687 Cntr.Coeff.= 0.0054560 0.0408463 0.1845744 0.4754195 0.4352992 CGTF# 2: Type = 1s Primitives = 3 Exponents = 58.8856767 6.4519959 2.5238397 Cntr.Coeff.= -0.1003336 0.6028376 0.4709490 CGTF# 3: Type = 1s Primitives = 3 Exponents = 3.9229967 0.5719386 0.2073541 Cntr.Coeff.= -0.1946449 0.6938969 0.4274604 CGTF# 4: Type = 2p Primitives = 5 Exponents = 312.6828268 73.1979732 22.8219193 7.9430071 2.8406601 Cntr.Coeff.= 0.0105720 0.0754630 0.2746228 0.5078927 0.3272527 CGTF# 5: Type = 2p Primitives = 3 Exponents = 1.2346282 0.4444600 0.1520101 Cntr.Coeff.= 0.2945488 0.5451302 0.3030400 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -118.5531545 -12.3120492 -1.2750738 CGTF# 1 0.9944745 -0.3124586 0.0971884 CGTF# 2 0.0190604 1.0386862 -0.3780152 CGTF# 3 -0.0033908 0.0118701 1.0599303 P Symmetry 2P 3P Orbital Energy = -9.5654684 -0.5894592 CGTF# 4 0.9963855 0.3025564 CGTF# 5 0.0126948 -1.0412316 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