RUBIDIUM K(2)L(8)M(18)4S(2)4P(6)5S(1), 2S (74333/743/7) Nuclear Charge = 37.00 Symmetry Species S P D Number of CGTFs 5 3 1 Number of Closed Shells 4 3 1 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 = -2938.2929802570 Virial Ratio = -1.9999999270 Kinetic Energy = 2938.2931948178 Potential Energy = -5876.5861750748 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 288418.4721288 43261.5029289 9844.99777732785.1351251 908.5263953 Expnt.= 325.0929672 120.4558792 Coeff.= .0006158 .0047591 .0244263 .0950314 .2669678 Coeff.= .4627905 .2893889 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 686.0994624 213.5249579 34.6015444 14.4508154 Coeff.= -.0254383 -.1214758 .5845638 .5075110 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 24.1759852 4.1958324 1.8609781 Coeff.= -.2456910 .7486183 .3902552 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 2.8430951 .5249308 .2166238 Coeff.= -.2515666 .7384318 .4118246 CGTF# 5: Type = 1s Primitives = 3 Expnt.= .1906172 .0332760 .0146562 Coeff.= -.1569498 .6967872 .4075018 CGTF# 6: Type = 2p Primitives = 7 Expnt.= 6099.8459947 1445.9636190 467.4804894 176.8607758 73.5464269 Expnt.= 32.2342524 13.8654399 Coeff.= .0009803 .0083503 .0433391 .1535705 .3453160 Coeff.= .4365287 .1924410 CGTF# 7: Type = 2p Primitives = 4 Expnt.= 65.6054172 9.9784432 4.3206014 1.8353777 Coeff.= -.0195934 .3049980 .5533671 .2402703 CGTF# 8: Type = 2p Primitives = 3 Expnt.= .8460780 .3442205 .1371346 Coeff.= .3900677 .5318708 .1822129 CGTF# 9: Type = 3d Primitives = 7 Expnt.= 323.7779954 97.0185306 36.6014454 15.3193649 6.6277467 Expnt.= 2.8430629 1.1259432 Coeff.= .0032328 .0259470 .1082078 .2720501 .4080132 Coeff.= .3492415 .1118784 * SCF Results S Symmetry 1S 2S 3S 4S 5S Orbital Energy = -551.4372104 -75.0442036 -12.1312980 -1.5229896 -.1377805 CGTF# 1 .9969538 -.3282018 -.1322729 -.0448580 .0090593 CGTF# 2 .0099482 1.0419176 .5063009 .1723723 -.0378522 CGTF# 3 -.0018334 .0190665 -1.1005930 -.4798441 .0926835 CGTF# 4 .0004978 -.0024060 -.0071363 1.0874908 -.3189130 CGTF# 5 -.0000912 .0004012 .0005050 .0041602 1.0417789 P Symmetry 2P 3P 4P Orbital Energy = -67.9046928 -9.4866053 -.8096483 CGTF# 6 .9960104 .4296446 .1294040 CGTF# 7 .0102484 -1.0824420 -.4316919 CGTF# 8 -.0008666 -.0066393 1.0746535 D Symmetry 3D Orbital Energy = -4.7313214 CGTF# 9 1.0000000 ==================================================================================== STRONTIUM K(2)L(8)M(18)4S(2)4P(6)5S(2), 1S (74333/743/7) Nuclear Charge = 38.00 Symmetry Species S P D Number of CGTFs 5 3 1 Number of Closed Shells 5 3 1 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 = -3131.4780626035 Virial Ratio = -1.9999999654 Kinetic Energy = 3131.4781709058 Potential Energy = -6262.9562335093 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 305119.4249665 45766.183930510415.08303502946.4720775 961.2586134 Expnt.= 343.9735842 127.4717554 Coeff.= .0006137 .0047432 .0243465 .0947527 .2663777 Coeff.= .4626989 .2903375 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 723.7140883 225.3644752 36.7320156 15.3891143 Coeff.= -.0255654 -.1218912 .5825367 .5096973 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 25.6930326 4.4942810 2.0150468 Coeff.= -.2485238 .7546973 .3853828 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 3.1169070 .6049440 .2629705 Coeff.= -.2687274 .7599650 .3988173 CGTF# 5: Type = 1s Primitives = 3 Expnt.= .3151368 .0523302 .0216056 Coeff.= -.1776705 .6903003 .4236734 CGTF# 6: Type = 2p Primitives = 7 Expnt.= 6503.2387840 1541.5856717 498.4798928 188.6584861 78.5178640 Expnt.= 34.4448840 14.8389198 Coeff.= .0009671 .0082446 .0428635 .1523261 .3438219 Coeff.= .4372992 .1944036 CGTF# 7: Type = 2p Primitives = 4 Expnt.= 69.5865644 10.7105446 4.6863870 2.0129916 Coeff.= -.0198637 .3034330 .5535470 .2395222 CGTF# 8: Type = 2p Primitives = 3 Expnt.= .9598713 .4017719 .1620938 Coeff.= .4147714 .5320015 .1471203 CGTF# 9: Type = 3d Primitives = 7 Expnt.= 357.0174479 107.0502859 40.4907231 17.0086497 7.4048059 Expnt.= 3.2076222 1.2901250 Coeff.= .0030617 .0248373 .1049045 .2678884 .4081029 Coeff.= .3517659 .1118658 * SCF Results S Symmetry 1S 2S 3S 4S 5S Orbital Energy = -583.6668141 -80.3855524 -13.4731693 -1.8962803 -.1783671 CGTF# 1 .9969139 -.3290489 -.1338147 -.0478065 -.0119522 CGTF# 2 .0100582 1.0418773 .5114391 .1838761 .0487603 CGTF# 3 -.0018934 .0196075 -1.1021859 -.5098853 -.1254799 CGTF# 4 .0005496 -.0026352 -.0075574 1.0982254 .3847106 CGTF# 5 -.0001218 .0005211 .0005579 .0034106 -1.0594251 P Symmetry 2P 3P 4P Orbital Energy = -72.9945670 -10.6989708 -1.0977538 CGTF# 6 .9958451 .4348548 .1407891 CGTF# 7 .0105795 -1.0841000 -.4703286 CGTF# 8 -.0009491 -.0069121 1.0879693 D Symmetry 3D Orbital Energy = -5.6935210 CGTF# 9 1.0000000