ROOTHAAN-HARTREE-FOCK GROUND STATE ATOMIC WAVE FUNCTIONS Slater-type orbital expansions and expectation values for Z=2-54 Reference: C.F.Bunge, J.A.Barrientos and A.V.Bunge, Atomic Data and Nuclear Data Tables 53,113-162(1993) Complementary reference: C.F.Bunge, J.A.Barrientos, A.V.Bunge and J.A.Cogordan, Phys. Rev. A46,3691-3696(1992). HELIUM, Z=2 1s(2) 1S TOTAL ENERGY KINETIC ENERGY POTENTIAL ENERGY VIRIAL RATIO -2.861679993 2.861681613 -5.723361606 -1.999999434 RHOat0 = 22.593709 Kato cusp = 1.999972 1s ORB.ENERGY -0.917955 0.927272 1.184820 <1/R> 1.687283 <1/R**2> 5.995503 1S 1.4595 1.347900 3S 5.3244 -0.001613 2S 2.6298 -0.100506 2S 1.7504 -0.270779 LITHIUM, Z=3 1s(2)2s(1) 2S TOTAL ENERGY KINETIC ENERGY POTENTIAL ENERGY VIRIAL RATIO -7.432726924 7.432726876 -14.86545380 -2.000000007 RHOat0 = 87.852850 Kato cusp = 2.000847 1s 2s ORB.ENERGY -2.477741 -0.196323 0.573125 3.873661 0.446803 17.738419 <1/R> 2.685034 0.345391 <1/R**2> 14.888309 0.435420 1S 4.3069 0.141279 -0.022416 1S 2.4573 0.874231 -0.135791 3S 6.7850 -0.005201 0.000389 2S 7.4527 -0.002307 -0.000068 2S 1.8504 0.006985 -0.076544 2S 0.7667 -0.000305 0.340542 2S 0.6364 0.000760 0.715708 BERYLLIUM, Z=4 1s(2)2s(2) 1S TOTAL ENERGY KINETIC ENERGY POTENTIAL ENERGY VIRIAL RATIO -14.57302313 14.57302427 -29.14604740 -1.999999922 RHOat0 = 222.35057 Kato cusp = 2.000214 1s 2s ORB.ENERGY -4.732669 -0.309269 0.414994 2.649396 0.232955 8.426147 <1/R> 3.681877 0.522523 <1/R**2> 27.753395 1.055640 1S 5.7531 0.285107 -0.016378 1S 3.7156 0.474813 -0.155066 3S 9.9670 -0.001620 0.000426 3S 3.7128 0.052852 -0.059234 2S 4.4661 0.243499 -0.031925 2S 1.2919 0.000106 0.387968 2S 0.8555 -0.000032 0.685674 17 BORON, Z=5 1s(2)2s(2)2p(1) 2P TOTAL ENERGY KINETIC ENERGY POTENTIAL ENERGY VIRIAL RATIO -24.52906069 24.52906021 -49.05812090 -2.000000020 RHOat0 = 451.88988 Kato cusp = 1.999917 1s 2s 2p ORB.ENERGY -7.695335 -0.494706 ORB.ENERGY -0.309856 0.325866 1.977064 2.204757 0.143362 4.709128 6.146069 <1/R> 4.674339 0.712882 <1/R> 0.605006 <1/R**2> 44.538014 2.024473 <1/R**2> 0.529888 <1/R**3> 0.775649 1S 7.0178 0.381607 -0.022549 2P 5.7416 0.007600 1S 3.9468 0.423958 0.321716 2P 2.6341 0.045137 3S 12.7297 -0.001316 -0.000452 2P 1.8340 0.184206 3S 2.7646 -0.000822 -0.072032 2P 1.1919 0.394754 2S 5.7420 0.237016 -0.050313 2P 0.8494 0.432795 2S 1.5436 0.001062 -0.484281 2S 1.0802 -0.000137 -0.518986 CARBON, Z=6 1s(2)2s(2)2p(2) 3P TOTAL ENERGY KINETIC ENERGY POTENTIAL ENERGY VIRIAL RATIO -37.68861890 37.68861825 -75.37723715 -2.000000017 RHOat0 = 800.79993 Kato cusp = 1.999509 1s 2s 2p ORB.ENERGY -11.325519 -0.705627 ORB.ENERGY -0.433341 0.268443 1.589344 1.714495 0.097199 3.052064 3.746800 <1/R> 5.664439 0.896798 <1/R> 0.783503 <1/R**2> 65.234157 3.255303 <1/R**2> 0.892066 <1/R**3> 1.691945 1S 8.4936 0.352872 -0.071727 2P 7.0500 0.006977 1S 4.8788 0.473621 0.438307 2P 3.2275 0.070877 3S 15.4660 -0.001199 -0.000383 2P 2.1908 0.230802 2S 7.0500 0.210887 -0.091194 2P 1.4413 0.411931 2S 2.2640 0.000886 -0.393105 2P 1.0242 0.350701 2S 1.4747 0.000465 -0.579121 2S 1.1639 -0.000119 -0.126067 18 NITROGEN, Z=7 1s(2)2s(2)2p(3) 4S TOTAL ENERGY KINETIC ENERGY POTENTIAL ENERGY VIRIAL RATIO -54.40093415 54.40093494 -108.8018691 -1.999999985 RHOat0 = 1294.1163 Kato cusp = 1.999832 1s 2s 2p ORB.ENERGY -15.629060 -0.945324 ORB.ENERGY -0.567589 0.228297 1.332277 1.409631 0.070265 2.149438 2.547642 <1/R> 6.653236 1.078176 <1/R> 0.957690 <1/R**2> 89.841896 4.753583 <1/R**2> 1.336287 <1/R**3> 3.099879 1S 9.9051 0.354839 -0.067498 2P 8.3490 0.006323 1S 5.7429 0.472579 0.434142 2P 3.8827 0.082938 3S 17.9816 -0.001038 -0.000315 2P 2.5920 0.260147 2S 8.3087 0.208492 -0.080331 2P 1.6946 0.418361 2S 2.7611 0.001687 -0.374128 2P 1.1914 0.308272 2S 1.8223 0.000206 -0.522775 2S 1.4191 0.000064 -0.207735 OXYGEN, Z=8 1s(2)2s(2)2p(4) 3P TOTAL ENERGY KINETIC ENERGY POTENTIAL ENERGY VIRIAL RATIO -74.80939840 74.80940128 -149.6187997 -1.999999961 RHOat0 = 1958.2230 Kato cusp = 1.999979 1s 2s 2p ORB.ENERGY -20.668657 -1.244315 ORB.ENERGY -0.631906 0.198589 1.141964 1.232198 0.053146 1.581223 1.974976 <1/R> 7.642171 1.265272 <1/R> 1.111111 <1/R**2> 118.382497 6.591548 <1/R**2> 1.818717 <1/R**3> 4.974380 1S 11.2970 0.360063 -0.064363 2P 9.6471 0.005626 1S 6.5966 0.466625 0.433186 2P 4.3323 0.126618 3S 20.5019 -0.000918 -0.000275 2P 2.7502 0.328966 2S 9.5546 0.208441 -0.072497 2P 1.7525 0.395422 2S 3.2482 0.002018 -0.369900 2P 1.2473 0.231788 2S 2.1608 0.000216 -0.512627 2S 1.6411 0.000133 -0.227421 19 FLUORINE, Z=9 1s(2)2s(2)2p(5) 2P TOTAL ENERGY KINETIC ENERGY POTENTIAL ENERGY VIRIAL RATIO -99.40934928 99.40935019 -198.8186995 -1.999999991 RHOat0 = 2816.8876 Kato cusp = 1.999963 1s 2s 2p ORB.ENERGY -26.382760 -1.572535 ORB.ENERGY -0.730018 0.175747 1.001094 1.084786 0.041612 1.216565 1.543524 <1/R> 8.630362 1.449751 <1/R> 1.271674 <1/R**2> 150.834051 8.697213 <1/R**2> 2.394771 <1/R**3> 7.545578 1S 12.6074 0.377498 -0.058489 2P 11.0134 0.004879 1S 7.4101 0.443947 0.426450 2P 4.9962 0.130794 3S 23.2475 -0.000797 -0.000274 2P 3.1540 0.337876 2S 10.7416 0.213846 -0.063457 2P 1.9722 0.396122 2S 3.7543 0.002183 -0.358939 2P 1.3632 0.225374 2S 2.5009 0.000335 -0.516660 2S 1.8577 0.000147 -0.239143 NEON, Z=10 1s(2)2s(2)2p(6) 1S TOTAL ENERGY KINETIC ENERGY POTENTIAL ENERGY VIRIAL RATIO -128.5470980 128.5471001 -257.0941980 -1.999999984 RHOat0 = 3895.0667 Kato cusp = 1.999933 1s 2s 2p ORB.ENERGY -32.772442 -1.930391 ORB.ENERGY -0.850410 0.157631 0.892113 0.965273 0.033470 0.967082 1.228454 <1/R> 9.618054 1.632554 <1/R> 1.435350 <1/R**2> 187.196960 11.071475 <1/R**2> 3.058859 <1/R**3> 10.906781 1S 13.9074 0.392290 -0.053023 2P 12.3239 0.004391 1S 8.2187 0.425817 0.419502 2P 5.6525 0.133955 3S 26.0325 -0.000702 -0.000263 2P 3.5570 0.342978 2S 11.9249 0.217206 -0.055723 2P 2.2056 0.395742 2S 4.2635 0.002300 -0.349457 2P 1.4948 0.221831 2S 2.8357 0.000463 -0.523070 2S 2.0715 0.000147 -0.246038 20 SODIUM, Z=11 [Ne]3s(1) 2S TOTAL ENERGY KINETIC ENERGY POTENTIAL ENERGY VIRIAL RATIO -161.8589113 161.8589125 -323.7178237 -1.999999993 RHOat0 = 5241.9865 Kato cusp = 2.000003 1s 2s 3s 2p ORB.ENERGY -40.478500 -2.797026 -0.182102 ORB.ENERGY -1.518140 0.142858 0.779068 4.208762 0.798485 0.027481 0.731495 20.704809 0.822132 <1/R> 10.607384 1.867338 0.301399 <1/R> 1.696598 <1/R**2> 227.533756 14.453227 0.398424 <1/R**2> 4.187710 <1/R**3> 17.005671 1S 15.3319 0.387167 0.053722 0.011568 1S 9.0902 0.434278 -0.430794 -0.072430 2P 13.6175 0.004308 2S 13.2013 0.213027 0.053654 0.011164 2P 6.2193 0.157824 2S 4.7444 0.002205 0.347971 0.057679 2P 3.8380 0.388545 2S 3.1516 0.000627 0.608890 0.089837 2P 2.3633 0.489339 2S 2.4047 -0.000044 0.157462 0.042114 2P 1.5319 0.039759 3S 28.4273 -0.000649 0.000280 -0.000001 3S 1.3179 0.000026 -0.000492 -0.182627 3S 0.8911 -0.000023 0.000457 -0.471631 3S 0.6679 0.000008 0.000016 -0.408817 MAGNESIUM, Z=12 [Ne]3s(2) 1S TOTAL ENERGY KINETIC ENERGY POTENTIAL ENERGY VIRIAL RATIO -199.6146361 199.6146406 -399.2292767 -1.999999978 RHOat0 = 6872.1659 Kato cusp = 2.000211 1s 2s 3s 2p ORB.ENERGY -49.031735 -3.767721 -0.253052 ORB.ENERGY -2.282225 0.130594 0.690335 3.252938 0.684998 0.022956 0.571084 12.418454 0.597695 <1/R> 11.597954 2.107821 0.399388 <1/R> 1.951690 <1/R**2> 271.847496 18.382421 0.788544 <1/R**2> 5.469817 <1/R**3> 24.921147 1S 17.0241 0.352464 0.059265 0.016053 1S 10.0727 0.481225 -0.447481 -0.096426 2P 14.9021 0.004178 2S 14.6751 0.198592 0.055907 0.014785 2P 6.8076 0.175692 2S 5.1514 0.002259 0.355163 0.077390 2P 4.1426 0.420054 2S 3.4870 0.000556 0.696633 0.110979 2P 2.7152 0.456246 2S 2.5249 -0.000136 0.058440 0.082870 2P 1.4623 0.012155 3S 29.9018 -0.000669 0.000283 0.000010 3S 1.7568 0.000056 -0.001173 -0.232777 3S 1.1659 -0.000033 0.000277 -0.494745 3S 0.8244 0.000011 -0.000059 -0.378869 21 ALUMINIUM, Z=13 [Ne]3s(2)3p(1) 2P TOTAL ENERGY KINETIC ENERGY POTENTIAL ENERGY VIRIAL RATIO -241.8767070 241.8767064 -483.7534134 -2.000000003 RHOat0 = 8814.3490 Kato cusp = 2.000007 1s 2s 3s 2p 3p ORB.ENERGY -58.501026 -4.910672 -0.393420 ORB.ENERGY -3.218303 -0.209951 0.120258 0.620026 2.599278 0.600543 3.433889 0.019459 0.458897 7.890667 0.455357 14.006188 <1/R> 12.589248 2.349007 0.506786 <1/R> 2.205108 0.379283 <1/R**2> 320.129355 22.797434 1.359520 <1/R**2> 6.915864 0.310543 <1/R**3> 34.939997 1.088227 1S 18.1792 0.373865 0.061165 0.020024 1S 10.8835 0.456146 -0.460373 -0.119051 2P 14.4976 0.015480 -0.001690 2S 15.7593 0.202560 0.055062 0.017451 2P 6.6568 0.204774 -0.048903 2S 5.7600 0.001901 0.297052 0.079185 2P 4.2183 0.474317 -0.058101 2S 4.0085 0.000823 0.750997 0.130917 2P 3.0026 0.339646 -0.090680 2S 2.8676 -0.000267 0.064079 0.139113 3P 11.0822 0.024290 -0.001445 3S 33.5797 -0.000560 0.000270 0.000038 3P 1.6784 0.003529 0.234760 3S 2.1106 0.000083 -0.001972 -0.303750 3P 1.0788 -0.000204 0.496072 3S 1.3998 -0.000044 0.000614 -0.547941 3P 0.7494 0.000199 0.359277 3S 1.0003 0.000013 -0.000064 -0.285949 SILICON, Z=14 [Ne]3s(2)3p(2) 3P TOTAL ENERGY KINETIC ENERGY POTENTIAL ENERGY VIRIAL RATIO -288.8543622 288.8543624 -577.7087246 -1.999999999 RHOat0 = 11093.598 Kato cusp = 1.999953 1s 2s 3s 2p 3p ORB.ENERGY -68.812456 -6.156538 -0.539842 ORB.ENERGY -4.256054 -0.297114 0.111431 0.562941 2.207085 0.535408 2.752216 0.016701 0.377257 5.676239 0.359681 8.980888 <1/R> 13.581150 2.590401 0.603231 <1/R> 2.456382 0.478031 <1/R**2> 372.382095 27.691054 1.997988 <1/R**2> 8.520346 0.501188 <1/R**3> 47.269455 2.053873 1S 19.5017 0.377006 0.064222 0.023528 1S 11.7539 0.454461 -0.472631 -0.136207 2P 15.7304 0.015661 -0.001966 2S 16.9664 0.200676 0.055383 0.019663 2P 7.2926 0.196557 -0.057175 2S 6.3693 0.001490 0.233799 0.074362 2P 4.6514 0.510448 -0.068127 2S 4.5748 0.001201 0.781919 0.122580 2P 3.3983 0.303956 -0.114298 2S 3.3712 -0.000454 0.096627 0.206180 3P 12.0786 0.025586 -0.001976 3S 36.5764 -0.000507 0.000257 0.000048 3P 2.0349 0.003153 0.263703 3S 2.4996 0.000103 -0.001832 -0.319063 3P 1.3221 0.000167 0.522698 3S 1.6627 -0.000053 0.000879 -0.562578 3P 0.9143 0.000156 0.314467 3S 1.1812 0.000013 -0.000033 -0.280471 22 PHOSPHORUS, Z=15 [Ne]3s(2)3p(3) 4S TOTAL ENERGY KINETIC ENERGY POTENTIAL ENERGY VIRIAL RATIO -340.7187806 340.7187797 -681.4375603 -2.000000003 RHOat0 = 13736.907 Kato cusp = 1.999907 1s 2s 3s 2p 3p ORB.ENERGY -79.969714 -7.511095 -0.696416 ORB.ENERGY -5.400958 -0.391708 0.103805 0.515660 1.932685 0.483401 2.322712 0.014488 0.315921 4.347087 0.291798 6.389634 <1/R> 14.573553 2.831708 0.694730 <1/R> 2.706271 0.570153 <1/R**2> 428.606263 33.056704 2.712832 <1/R**2> 10.284011 0.715755 <1/R**3> 62.146721 3.311089 1S 20.8264 0.378728 0.067068 0.026409 1S 12.6329 0.454633 -0.483053 -0.149611 2P 20.2974 0.000934 0.000893 2S 18.1768 0.198318 0.055573 0.021237 2P 9.3161 0.158097 -0.048486 2S 6.9865 0.001102 0.172637 0.065512 2P 5.5199 0.499724 -0.088168 2S 5.1340 0.001500 0.826915 0.119933 2P 3.9517 0.389661 -0.136009 2S 3.7311 -0.000594 0.114274 0.273929 3P 15.5633 -0.004175 0.004247 3S 39.5397 -0.000464 0.000249 0.000057 3P 2.2826 0.003823 0.325638 3S 2.9558 0.000130 -0.003280 -0.321673 3P 1.4968 -0.000307 0.522331 3S 1.9407 -0.000057 0.001381 -0.583392 3P 1.0527 0.000144 0.255540 3S 1.3616 0.000011 -0.000023 -0.293770 SULFUR, Z=16 [Ne]3s(2)3p(4) 3P TOTAL ENERGY KINETIC ENERGY POTENTIAL ENERGY VIRIAL RATIO -397.5048955 397.5048994 -795.0097949 -1.999999990 RHOat0 = 16772.672 Kato cusp = 1.999916 1s 2s 3s 2p 3p ORB.ENERGY -92.004449 -9.004288 -0.879527 ORB.ENERGY -6.682508 -0.437368 0.097151 0.475772 1.720722 0.441042 2.060717 0.012686 0.268530 3.443200 0.242088 5.065187 <1/R> 15.566448 3.073197 0.786103 <1/R> 2.954448 0.650667 <1/R**2> 488.806411 38.899462 3.534613 <1/R**2> 12.202777 0.941922 <1/R**3> 79.777512 4.839939 1S 22.2949 0.367468 0.070509 0.028833 1S 13.5666 0.471254 -0.492518 -0.160596 2P 22.6414 -0.000466 0.001263 2S 19.4969 0.192030 0.056472 0.022476 2P 10.4197 0.141231 -0.047039 2S 7.5145 0.000539 0.114779 0.056607 2P 6.1160 0.501894 -0.090305 2S 5.7222 0.002074 0.846899 0.107272 2P 4.4156 0.403324 -0.159888 2S 4.2264 -0.000864 0.150553 0.326955 3P 17.3448 -0.006509 0.005017 3S 42.1787 -0.000442 0.000233 0.000067 3P 2.6496 0.004375 0.341230 3S 3.3088 0.000163 -0.002483 -0.337632 3P 1.6975 0.000225 0.519259 3S 2.1707 -0.000073 0.001580 -0.602710 3P 1.1477 0.000315 0.262504 3S 1.5140 0.000014 0.000045 -0.272978 23 CHLORINE, Z=17 [Ne]3s(2)3p(5) 2P TOTAL ENERGY KINETIC ENERGY POTENTIAL ENERGY VIRIAL RATIO -459.4820719 459.4820743 -918.9641462 -1.999999995 RHOat0 = 20226.726 Kato cusp = 1.999961 1s 2s 3s 2p 3p ORB.ENERGY -104.884420 -10.607480 -1.072912 ORB.ENERGY -8.072227 -0.506400 0.091295 0.441714 1.555630 0.405715 1.842024 0.011200 0.231193 2.812958 0.204326 4.059178 <1/R> 16.559692 3.314397 0.874884 <1/R> 3.201537 0.733287 <1/R**2> 552.979453 45.207640 4.434507 <1/R**2> 14.277874 1.201129 <1/R**3> 100.397663 6.768657 1S 23.7918 0.357615 0.072699 0.032061 1S 14.4872 0.484997 -0.499909 -0.172436 2P 24.4396 -0.001409 0.001525 2S 20.8326 0.187615 0.056841 0.024503 2P 11.4909 0.129060 -0.045154 2S 9.4342 -0.000352 0.013158 0.018179 2P 6.6724 0.511775 -0.095725 2S 6.4160 0.002796 0.883708 0.140693 2P 4.8559 0.404231 -0.176763 2S 4.7671 -0.001073 0.214427 0.342425 3P 18.9808 -0.007959 0.005308 3S 44.4484 -0.000427 0.000223 0.000064 3P 2.9926 0.004770 0.354699 3S 3.5704 0.000168 -0.001859 -0.353160 3P 1.8970 0.000703 0.523394 3S 2.3743 -0.000089 0.002000 -0.600895 3P 1.2586 0.000479 0.257066 3S 1.6610 0.000017 0.000024 -0.254301 ARGON, Z=18 [Ne]3s(2)3p(6) 1S TOTAL ENERGY KINETIC ENERGY POTENTIAL ENERGY VIRIAL RATIO -526.8175122 526.8175160 -1053.635028 -1.999999993 RHOat0 = 24125.995 Kato cusp = 1.999967 1s 2s 3s 2p 3p ORB.ENERGY -118.610349 -12.322152 -1.277352 ORB.ENERGY -9.571464 -0.591016 0.086104 0.412280 1.422172 0.375330 1.662954 0.009960 0.201226 2.350427 0.174342 3.310795 <1/R> 17.553229 3.555317 0.961985 <1/R> 3.449989 0.814074 <1/R**2> 621.125483 51.979437 5.414514 <1/R**2> 16.525595 1.473630 <1/R**3> 124.380679 8.974675 1S 25.5708 0.316405 0.079148 0.035512 1S 15.6262 0.542760 -0.507823 -0.181267 2P 26.6358 0.002436 0.001854 2S 22.3994 0.167691 0.059900 0.026500 2P 12.7337 -0.114774 -0.042064 2S 10.5300 0.000408 -0.026389 0.006280 2P 7.3041 -0.503175 -0.095603 2S 7.0534 0.002431 0.832638 0.111836 2P 5.3353 -0.427033 -0.194233 2S 5.4120 -0.000861 0.295522 0.385604 3P 20.7765 0.009669 0.005891 3S 46.7052 -0.000422 0.000217 0.000070 3P 3.3171 -0.004825 0.366141 3S 3.7982 0.000066 0.002203 -0.376901 3P 2.0947 0.000231 0.526490 3S 2.5495 -0.000061 0.001423 -0.593561 3P 1.3780 -0.000098 0.249866 3S 1.7965 0.000009 0.000186 -0.229971 24 POTASSIUM, Z=19 [Ar]4s(1) 2S TOTAL ENERGY KINETIC ENERGY POTENTIAL ENERGY VIRIAL RATIO -599.1647831 599.1647844 -1198.329567 -1.999999998 RHOat0 = 28528.062 Kato cusp = 2.002065 1s 2s 3s 4s ORB.ENERGY -133.533046 -14.489955 -1.748779 -0.147475 0.081466 0.386389 1.277058 5.243652 0.008913 0.176593 1.883466 31.542823 <1/R> 18.547363 3.797705 1.074858 0.236590 <1/R**2> 693.279202 59.265263 6.818406 0.295293 1S 16.9317 1.160058 -0.333245 -0.109835 0.021207 2S 23.6708 -0.107236 -0.019653 -0.009458 0.001900 2S 6.7720 0.001693 1.155997 0.451036 -0.088672 3S 20.5358 -0.079291 -0.033718 -0.016074 0.003193 3S 4.0061 -0.000214 0.018576 -0.397462 0.092956 3S 2.4110 -0.000052 0.002574 -0.569061 0.106797 4S 8.4209 -0.000393 -0.079850 0.037800 -0.009891 4S 3.7899 0.000116 -0.007017 -0.187652 0.045670 4S 1.4301 0.000008 -0.000286 -0.007578 -0.168271 4S 0.9450 -0.000005 0.000178 0.001939 -0.520283 4S 0.6607 0.000002 -0.000064 -0.000781 -0.402360 2p 3p ORB.ENERGY -11.519278 -0.954422 0.349427 1.436846 0.150801 2.440647 <1/R> 3.697028 0.939014 <1/R**2> 18.926828 1.946475 <1/R**3> 151.814137 12.954567 2P 26.2044 0.001861 0.000437 2P 11.1009 0.366438 0.078509 2P 5.6095 0.380621 0.398893 2P 2.4374 0.002983 -0.769498 3P 8.7158 0.311226 0.016842 3P 1.9702 -0.000488 -0.404117 3P 1.3184 0.000071 -0.039862 25 CALCIUM, Z=20 [Ar]4s(2) 1S TOTAL ENERGY KINETIC ENERGY POTENTIAL ENERGY VIRIAL RATIO -676.7581817 676.7581767 -1353.516358 -2.000000007 RHOat0 = 33430.819 Kato cusp = 2.001880 1s 2s 3s 4s ORB.ENERGY -149.363724 -16.822743 -2.245375 -0.195529 0.077301 0.363504 1.159424 4.218469 0.008023 0.156172 1.546005 20.453178 <1/R> 19.541934 4.040857 1.188772 0.299738 <1/R**2> 769.407364 67.045590 8.399576 0.535034 1S 17.6670 1.176575 -0.341543 -0.117803 0.028125 2S 24.5295 -0.119414 -0.019904 -0.010168 0.002534 2S 7.2525 0.000730 1.150570 0.468206 -0.113880 3S 21.3493 -0.086509 -0.033142 -0.016715 0.004109 3S 3.6185 0.000185 -0.000762 -0.640251 0.179379 3S 2.6126 -0.000097 0.001467 -0.441778 0.115506 4S 8.7808 0.000145 -0.068959 0.043103 -0.014022 4S 6.0113 -0.000317 0.016219 -0.064309 0.020813 4S 1.5770 0.000021 -0.000184 -0.001947 -0.331747 4S 1.0566 -0.000015 0.000124 0.000314 -0.522462 4S 0.7584 0.000005 -0.000044 -0.000058 -0.257798 2p 3p ORB.ENERGY -13.629270 -1.340706 0.326869 1.274550 0.131725 1.908061 <1/R> 3.944088 1.058811 <1/R**2> 21.491321 2.462364 <1/R**3> 183.014479 17.738971 2P 28.8909 0.001400 -0.000342 2P 11.9319 0.348898 -0.076856 2P 6.0967 0.406540 -0.433592 2P 2.5605 0.003420 0.877080 3P 9.4272 0.300142 -0.015449 3P 2.1782 -0.000861 0.312083 3P 1.3295 0.000083 0.020164 26 SCANDIUM, Z=21 [Ar]3d(1)4s(2) 2D TOTAL ENERGY KINETIC ENERGY POTENTIAL ENERGY VIRIAL RATIO -759.7357123 759.7356951 -1519.471407 -2.000000023 RHOat0 = 38852.665 Kato cusp = 2.001901 1s 2s 3s 4s ORB.ENERGY -165.899895 -19.080617 -2.567322 -0.210108 0.073535 0.343178 1.079391 3.959716 0.007259 0.139111 1.339906 18.070522 <1/R> 20.537537 4.284364 1.281937 0.320317 <1/R**2> 849.570335 75.317010 9.816080 0.617022 1S 21.7237 0.929286 -0.272325 -0.095941 0.022762 2S 18.5964 0.076816 -0.165926 -0.066543 0.016069 2S 8.5331 0.001804 1.008339 0.413734 -0.100051 3S 26.6635 0.010320 -0.001551 -0.001264 0.000291 3S 6.3629 0.000323 0.085949 0.116177 -0.031040 3S 4.4087 -0.000281 -0.006473 -0.567549 0.162661 3S 2.9836 0.000073 0.002830 -0.638451 0.169417 4S 10.0558 -0.000626 0.066049 0.079945 -0.022175 4S 1.7339 -0.000024 -0.000346 -0.008505 -0.303304 4S 1.1548 0.000018 0.000234 0.002704 -0.526693 4S 0.8074 -0.000007 -0.000082 -0.000727 -0.286745 2p 3p 3d ORB.ENERGY -15.668246 -1.574546 ORB.ENERGY -0.343712 0.307067 1.174391 1.675431 0.116092 1.619875 3.634183 <1/R> 4.191507 1.152125 <1/R> 0.798980 <1/R**2> 24.224866 2.911805 <1/R**2> 0.886337 <1/R**3> 218.317138 22.409699 <1/R**3> 1.429405 2P 31.2091 0.001156 -0.000287 3D 9.8549 0.015123 2P 12.6896 0.341553 -0.074761 3D 4.8498 0.159653 2P 6.5469 0.415271 -0.457411 3D 2.9200 0.359860 2P 2.7945 0.003830 0.888499 3D 1.7389 0.434880 3P 10.0778 0.296715 -0.013956 3D 1.0594 0.199419 3P 2.3661 -0.000849 0.311816 3P 1.4540 0.000109 0.021060 27 TITANIUM, Z=22 [Ar]3d(2)4s(2) 3F TOTAL ENERGY KINETIC ENERGY POTENTIAL ENERGY VIRIAL RATIO -848.4059907 848.4059678 -1696.811958 -2.000000027 RHOat0 = 44828.283 Kato cusp = 2.001810 1s 2s 3s 4s ORB.ENERGY -183.272754 -21.422910 -2.873395 -0.220787 0.070116 0.325038 1.013029 3.778855 0.006598 0.124734 1.180623 16.500594 <1/R> 21.533643 4.527617 1.370325 0.336131 <1/R**2> 933.739186 84.056728 11.258644 0.679622 1S 22.7314 0.931729 -0.275337 -0.098438 0.022864 2S 19.4596 0.074430 -0.169269 -0.069318 0.016391 2S 8.9861 0.001498 1.018751 0.426684 -0.101044 3S 27.9364 0.009843 -0.001341 -0.001204 0.000273 3S 6.6279 0.000199 0.082054 0.113142 -0.030640 3S 4.6765 -0.000228 -0.007982 -0.591312 0.167643 3S 3.1621 0.000055 0.003062 -0.621860 0.159930 4S 10.6755 -0.000431 0.063448 0.084353 -0.022705 4S 1.8546 -0.000019 -0.000370 -0.008255 -0.292090 4S 1.2210 0.000013 0.000236 0.002364 -0.531732 4S 0.8395 -0.000005 -0.000081 -0.000615 -0.295994 2p 3p 3d ORB.ENERGY -17.791186 -1.795085 ORB.ENERGY -0.440655 0.289587 1.093772 1.459746 0.103139 1.405774 2.737442 <1/R> 4.438401 1.239883 <1/R> 0.907419 <1/R**2> 27.117452 3.369362 <1/R**2> 1.129237 <1/R**3> 257.845159 27.542913 <1/R**3> 2.016343 2P 33.3883 0.000991 0.000249 3D 10.4755 0.016004 2P 13.4246 0.337047 0.073107 3D 5.2370 0.172840 2P 6.9860 0.419748 0.475457 3D 3.1849 0.375781 2P 3.0695 0.004328 -0.866201 3D 1.9290 0.424201 3P 10.7125 0.294936 0.013483 3D 1.1952 0.170623 3P 2.5803 -0.000789 -0.343747 3P 1.6116 0.000126 -0.025352 28 VANADIUM, Z=23 [Ar]3d(3)4s(2) 4F TOTAL ENERGY KINETIC ENERGY POTENTIAL ENERGY VIRIAL RATIO -942.8843308 942.8842963 -1885.768627 -2.000000037 RHOat0 = 51386.879 Kato cusp = 2.001712 1s 2s 3s 4s ORB.ENERGY -201.502829 -23.874650 -3.183183 -0.230578 0.067000 0.308744 0.955586 3.626288 0.006023 0.112497 1.050952 15.232270 <1/R> 22.530118 4.770636 1.456687 0.350652 <1/R**2> 1021.909309 93.265045 12.761267 0.738393 1S 23.7265 0.934724 -0.278303 -0.100645 0.022861 2S 20.2915 0.071260 -0.173527 -0.072332 0.016726 2S 9.4802 0.001198 1.022901 0.435733 -0.100913 3S 29.1499 0.009527 -0.001124 -0.001135 0.000256 3S 6.9463 0.000121 0.080937 0.102976 -0.028627 3S 4.9127 -0.000187 -0.008467 -0.611858 0.172058 3S 3.3257 0.000044 0.003140 -0.599875 0.147853 4S 11.2844 -0.000270 0.065688 0.090418 -0.023449 4S 1.9549 -0.000015 -0.000372 -0.007592 -0.291512 4S 1.2721 0.000011 0.000230 0.002016 -0.534471 4S 0.8656 -0.000004 -0.000078 -0.000520 -0.295890 2p 3p 3d ORB.ENERGY -20.022490 -2.019223 ORB.ENERGY -0.509619 0.274031 1.025157 1.323232 0.092273 1.235619 2.247763 <1/R> 4.684842 1.325483 <1/R> 0.998468 <1/R**2> 30.168656 3.847820 <1/R**2> 1.361091 <1/R**3> 301.826879 33.272118 <1/R**3> 2.645475 2P 35.8086 0.000832 0.000208 3D 10.9640 0.017413 2P 14.1832 0.330153 0.070957 3D 5.5057 0.198643 2P 7.4366 0.429318 0.488333 3D 3.3114 0.404320 2P 3.2971 0.004908 -0.867911 3D 2.0094 0.399309 3P 11.3721 0.290389 0.013393 3D 1.2637 0.137710 3P 2.7500 -0.000823 -0.348957 3P 1.7235 0.000157 -0.025660 29 CHROMIUM, Z=24 [Ar]3d(5)4s(1) 7S TOTAL ENERGY KINETIC ENERGY POTENTIAL ENERGY VIRIAL RATIO -1043.356368 1043.356356 -2086.712724 -2.000000011 RHOat0 = 58544.339 Kato cusp = 2.001644 1s 2s 3s 4s ORB.ENERGY -220.386394 -26.209624 -3.285149 -0.222046 0.064146 0.294014 0.912445 3.675012 0.005520 0.101988 0.960479 15.719869 <1/R> 23.527254 5.013676 1.529583 0.346492 <1/R**2> 1114.107459 102.950459 14.107917 0.712154 1S 24.7292 0.937075 0.280906 -0.101688 -0.021485 2S 21.1386 0.068919 0.177565 -0.074243 -0.015920 2S 9.9971 0.000859 -1.021993 0.436116 0.093634 3S 30.4212 0.009143 0.001001 -0.001037 -0.000219 3S 7.3629 0.000019 -0.083861 0.108518 0.031754 3S 5.1830 -0.000126 0.007943 -0.632268 -0.170396 3S 3.4391 0.000025 -0.003056 -0.583503 -0.128499 4S 11.9538 -0.000067 -0.068373 0.090243 0.020770 4S 2.1124 -0.000010 0.000328 -0.011065 0.225866 4S 1.3241 0.000006 -0.000305 0.002196 0.541426 4S 0.8703 -0.000002 0.000000 -0.000417 0.358079 2p 3p 3d ORB.ENERGY -22.139845 -2.050921 ORB.ENERGY -0.373597 0.260079 0.977756 1.367969 0.083058 1.128508 2.505590 <1/R> 4.931331 1.394535 <1/R> 1.003726 <1/R**2> 33.384703 4.266269 <1/R**2> 1.415314 <1/R**3> 350.594041 38.785815 <1/R**3> 2.893424 2P 37.4230 0.000786 0.000199 3D 11.4813 0.016904 2P 14.8415 0.333715 0.070569 3D 5.8159 0.198001 2P 7.8404 0.420845 0.496567 3D 3.4526 0.403137 2P 3.6199 0.005346 -0.823061 3D 1.9741 0.392975 3P 11.9471 0.294186 0.014369 3D 1.1473 0.182481 3P 2.9491 -0.000612 -0.389092 3P 1.9545 0.000251 -0.049588 30 MANGANESE, Z=25 [Ar]3d(5)4s(2) TOTAL ENERGY KINETIC ENERGY POTENTIAL ENERGY VIRIAL RATIO -1149.866243 1149.866199 -2299.732442 -2.000000038 RHOat0 = 66362.197 Kato cusp = 2.001568 1s 2s 3s 4s ORB.ENERGY -240.533986 -29.109469 -3.816640 -0.247867 0.061527 0.280660 0.860445 3.381917 0.005077 0.092907 0.852852 13.308367 <1/R> 24.523973 5.256006 1.624910 0.376551 <1/R**2> 1210.253676 113.083563 15.952716 0.845322 1S 25.6998 0.940989 -0.283798 0.104332 0.022617 2S 21.8567 0.064731 -0.187870 0.079962 0.017628 2S 10.7524 0.000286 0.993354 -0.430390 -0.094991 3S 31.6095 0.008989 -0.000781 0.000892 0.000191 3S 7.9533 -0.000098 0.100053 -0.116416 -0.031656 3S 5.4792 -0.000071 -0.007203 0.619299 0.167891 3S 3.6809 0.000007 0.003047 0.596542 0.138100 4S 12.6273 0.000257 0.096877 -0.102035 -0.024434 4S 2.1701 -0.000006 -0.000357 0.008247 -0.272491 4S 1.3884 0.000004 0.000212 -0.002062 -0.538366 4S 0.9204 -0.000001 -0.000071 0.000527 -0.315216 2p 3p 3d ORB.ENERGY -24.812585 -2.479526 ORB.ENERGY -0.638843 0.247530 0.913715 1.130052 0.075182 0.982773 1.640618 <1/R> 5.176571 1.491987 <1/R> 1.167041 <1/R**2> 36.746089 4.869761 <1/R**2> 1.850666 <1/R**3> 404.076937 46.651894 <1/R**3> 4.152144 2P 39.7636 0.000680 0.000175 3D 12.1103 0.018122 2P 15.5794 0.329684 0.070131 3D 6.2285 0.214643 2P 8.2726 0.425128 0.510669 3D 3.7645 0.417697 2P 3.9144 0.005727 -0.801936 3D 2.2778 0.384751 3P 12.5884 0.292622 0.015885 3D 1.4273 0.120919 3P 3.2243 -0.000552 -0.422222 3P 2.1059 0.000178 -0.044967 31 IRON, Z=26 [Ar]3d(6)4s(2) 5D TOTAL ENERGY KINETIC ENERGY POTENTIAL ENERGY VIRIAL RATIO -1262.443656 1262.443629 -2524.887285 -2.000000022 RHOat0 = 74836.676 Kato cusp = 2.001497 1s 2s 3s 4s ORB.ENERGY -261.373415 -31.935515 -4.169434 -0.258178 0.059112 0.268461 0.819236 3.258487 0.004685 0.084984 0.773333 12.381160 <1/R> 25.521201 5.498549 1.709910 0.391396 <1/R**2> 1310.420410 123.698534 17.698933 0.914094 1S 26.7103 0.942524 -0.285853 0.105891 0.022650 2S 22.7394 0.063210 -0.189028 0.081539 0.017743 2S 11.1579 0.000162 1.008545 -0.442968 -0.096526 3S 32.8592 0.008635 -0.000649 0.000883 0.000194 3S 8.2265 -0.000114 0.093973 -0.101287 -0.028327 3S 5.7011 -0.000058 -0.007693 0.635102 0.171358 3S 3.8393 0.000005 0.003112 0.577033 0.129599 4S 13.2036 0.000297 0.087617 -0.103885 -0.024523 4S 2.2676 -0.000005 -0.000360 0.007684 -0.275750 4S 1.4378 0.000003 0.000209 -0.001785 -0.539740 4S 0.9462 -0.000001 -0.000070 0.000454 -0.312861 2p 3p 3d ORB.ENERGY -27.413707 -2.742193 ORB.ENERGY -0.646883 0.236132 0.865859 1.072733 0.068377 0.882855 1.489969 <1/R> 5.422092 1.576545 <1/R> 1.236916 <1/R**2> 40.273502 5.433663 <1/R**2> 2.085959 <1/R**3> 462.827450 54.596391 <1/R**3> 4.978801 2P 42.2924 0.000583 0.000148 3D 12.7458 0.017645 2P 16.3351 0.323715 0.068651 3D 6.6281 0.216184 2P 8.7201 0.434152 0.516640 3D 4.0177 0.414852 2P 4.0978 0.006165 -0.821240 3D 2.4057 0.383883 3P 13.2514 0.288160 0.017006 3D 1.4774 0.129854 3P 3.3690 -0.000634 -0.407245 3P 2.1919 0.000215 -0.041825 32 COBALT, Z=27 [Ar]3d(7)4s(2) 4F TOTAL ENERGY KINETIC ENERGY POTENTIAL ENERGY VIRIAL RATIO -1381.414542 1381.414516 -2762.829058 -2.000000019 RHOat0 = 84002.354 Kato cusp = 2.001413 1s 2s 3s 4s ORB.ENERGY -283.065494 -34.868323 -4.524279 -0.267415 0.056878 0.257290 0.782377 3.153572 0.004337 0.078042 0.705537 11.620654 <1/R> 26.518656 5.740891 1.793467 0.404875 <1/R**2> 1414.588048 134.778776 19.502609 0.976951 1S 27.7200 0.943995 -0.287759 0.107248 0.022574 2S 23.6470 0.061559 -0.187848 0.082163 0.017611 2S 11.4491 0.000242 1.037770 -0.462596 -0.099332 3S 34.0340 0.008379 -0.000495 0.000918 0.000208 3S 8.3235 -0.000061 0.080271 -0.069603 -0.021162 3S 5.8668 -0.000079 -0.008894 0.656282 0.176287 3S 3.9712 0.000014 0.003249 0.544100 0.116449 4S 13.7147 0.000194 0.068031 -0.104310 -0.024406 4S 2.3510 -0.000007 -0.000376 0.006522 -0.281087 4S 1.4789 0.000004 0.000212 -0.001372 -0.539890 4S 0.9682 -0.000002 -0.000072 0.000344 -0.308876 2p 3p 3d ORB.ENERGY -30.120165 -3.006235 ORB.ENERGY -0.675411 0.225755 0.823547 1.016039 0.062466 0.799031 1.342867 <1/R> 5.667323 1.659533 <1/R> 1.310209 <1/R**2> 43.958994 6.017521 <1/R**2> 2.343520 <1/R**3> 526.962559 63.257174 <1/R**3> 5.928037 2P 44.2550 -0.000537 -0.000138 3D 13.3848 0.017145 2P 17.0241 -0.324287 -0.068746 3D 7.0420 0.215033 2P 9.1323 -0.431492 -0.524198 3D 4.2891 0.412560 2P 4.3892 -0.006429 0.802168 3D 2.5511 0.385376 3P 13.8562 -0.289377 -0.018893 3D 1.5435 0.135684 3P 3.5952 0.000501 0.427837 3P 2.3606 -0.000226 0.050135 33 NICKEL, Z=28 [Ar]3d(8)4s(2) 3F TOTAL ENERGY KINETIC ENERGY POTENTIAL ENERGY VIRIAL RATIO -1506.870896 1506.870821 -3013.741717 -2.000000050 RHOat0 = 93887.427 Kato cusp = 2.001330 1s 2s 3s 4s ORB.ENERGY -305.619027 -37.917819 -4.887827 -0.276245 0.054807 0.247019 0.748942 3.059109 0.004027 0.071923 0.646731 10.956617 <1/R> 27.516295 5.983089 1.876340 0.417810 <1/R**2> 1522.756155 146.325009 21.376966 1.038551 1S 28.7266 0.945523 0.289565 -0.108484 0.022468 2S 24.5237 0.059970 0.187069 -0.083030 0.017547 2S 11.7009 0.000155 -1.073281 0.486257 -0.102978 3S 35.2606 0.008101 0.000139 -0.000950 0.000219 3S 8.3190 -0.000099 -0.063716 0.003334 -0.004844 3S 5.8931 -0.000046 0.009081 -0.685620 0.182371 3S 4.0420 0.000008 -0.003291 -0.475026 0.094382 4S 14.1323 0.000226 -0.043470 0.106095 -0.024948 4S 2.4332 -0.000005 0.000399 -0.004158 -0.283769 4S 1.5225 0.000003 -0.000214 0.000568 -0.538297 4S 0.9912 -0.000001 0.000071 -0.000119 -0.308953 2p 3p 3d ORB.ENERGY -32.941726 -3.277669 ORB.ENERGY -0.706924 0.216263 0.785486 0.964703 0.057298 0.727199 1.215301 <1/R> 5.912332 1.741835 <1/R> 1.383487 <1/R**2> 47.802900 6.626055 <1/R**2> 2.615216 <1/R**3> 596.721392 72.719398 <1/R**3> 6.985085 2P 46.7514 -0.000470 -0.000119 3D 13.9008 0.017517 2P 17.7675 -0.319845 -0.067683 3D 7.3628 0.225100 2P 9.5726 -0.438165 -0.527884 3D 4.4602 0.419212 2P 4.5914 -0.006828 0.810679 3D 2.6365 0.376659 3P 14.5116 -0.285978 -0.020283 3D 1.5875 0.130041 3P 3.7535 0.000547 0.421372 3P 2.4658 -0.000255 0.049664 34 COPPER, Z=29 [Ar]3d(10)4s(1) 2S TOTAL ENERGY KINETIC ENERGY POTENTIAL ENERGY VIRIAL RATIO -1638.963723 1638.963674 -3277.927397 -2.000000030 RHOat0 = 104492.35 Kato cusp = 2.001282 1s 2s 3s 4s ORB.ENERGY -328.792952 -40.818928 -5.011952 -0.238481 0.052880 0.237540 0.722765 3.330979 0.003748 0.066499 0.603463 13.081296 <1/R> 28.514383 6.225289 1.947498 0.382211 <1/R**2> 1634.950447 158.345718 23.064777 0.807793 1S 29.6964 0.948723 0.291804 -0.109162 0.018928 2S 25.2508 0.056347 0.197199 -0.087326 0.015368 2S 12.5550 -0.000132 -1.032643 0.465300 -0.082080 3S 36.3548 0.008076 0.000189 -0.000831 0.000180 3S 9.2482 -0.000094 -0.085466 0.045865 -0.014992 3S 6.2646 -0.000058 0.005789 -0.684743 0.155119 3S 4.1881 0.000009 -0.002676 -0.499518 0.077800 4S 14.8890 0.000346 -0.078044 0.114174 -0.020952 4S 2.4698 -0.000004 0.000278 -0.006857 -0.229694 4S 1.4684 0.000003 -0.000149 0.000964 -0.534263 4S 0.9292 -0.000001 0.000054 -0.000379 -0.370075 2p 3p 3d ORB.ENERGY -35.617918 -3.324793 ORB.ENERGY -0.491208 0.207536 0.757481 0.991125 0.052747 0.678316 1.334835 <1/R> 6.157564 1.810480 <1/R> 1.391231 <1/R**2> 51.812525 7.168310 <1/R**2> 2.702492 <1/R**3> 672.476798 81.840087 <1/R**3> 7.503998 2P 48.7948 0.000433 0.000109 3D 14.1915 0.018641 2P 18.4738 0.318485 0.067352 3D 7.5450 0.239705 2P 9.9976 0.440209 0.525020 3D 4.4604 0.427410 2P 4.7454 0.007102 -0.832540 3D 2.5096 0.365471 3P 15.1401 0.284462 0.022690 3D 1.4098 0.148151 3P 3.8217 -0.000579 -0.397454 3P 2.5167 0.000353 -0.053274 35 ZINC, Z=30 [Ar]3d(10)4s(2) 1S TOTAL ENERGY KINETIC ENERGY POTENTIAL ENERGY VIRIAL RATIO -1777.848102 1777.848093 -3555.696194 -2.000000005 RHOat0 = 115925.72 Kato cusp = 2.001265 1s 2s 3s 4s ORB.ENERGY -353.304524 -44.361702 -5.637799 -0.292499 0.051085 0.228773 0.690586 2.897648 0.003497 0.061672 0.550224 9.867948 <1/R> 29.512053 6.467081 2.040101 0.441879 <1/R**2> 1751.093680 170.819077 25.330405 1.155444 1S 30.7026 0.950023 0.293360 -0.110788 0.022191 2S 26.0605 0.055373 0.203764 -0.090902 0.018507 2S 13.2539 -0.000597 -1.012933 0.459095 -0.093638 3S 37.7395 0.007693 0.000174 -0.000721 0.000170 3S 9.8590 -0.000202 -0.099869 0.072788 -0.021745 3S 6.6334 -0.000014 0.005685 -0.664296 0.171174 3S 4.4668 -0.000007 -0.002788 -0.532662 0.105412 4S 15.6259 0.000616 -0.093558 0.116494 -0.025059 4S 2.6384 -0.000001 0.000306 -0.006730 -0.273189 4S 1.6263 0.000001 -0.000170 0.001318 -0.542094 4S 1.0391 0.000000 0.000058 -0.000334 -0.320316 2p 3p 3d ORB.ENERGY -38.924823 -3.839357 ORB.ENERGY -0.782523 0.199514 0.719787 0.874864 0.048729 0.611170 1.004942 <1/R> 6.401756 1.904423 <1/R> 1.530540 <1/R**2> 55.965534 7.914870 <1/R**2> 3.202585 <1/R**3> 754.039092 94.149404 <1/R**3> 9.449971 2P 51.3224 -0.000384 -0.000097 3D 15.0303 0.017396 2P 19.2139 -0.314928 -0.066963 3D 8.1007 0.230530 2P 10.4311 -0.445010 -0.532060 3D 4.9123 0.421574 2P 5.0040 -0.007426 0.823000 3D 2.8828 0.372225 3P 15.7917 -0.282257 -0.024274 3D 1.7108 0.130294 3P 4.0672 0.000573 0.413856 3P 2.6701 -0.000295 0.048684 36 GALLIUM, Z=31 [Ar]3d(10)4s(2)4p(1) 2P TOTAL ENERGY KINETIC ENERGY POTENTIAL ENERGY VIRIAL RATIO -1923.261001 1923.260945 -3846.521946 -2.000000029 RHOat0 = 128176.14 Kato cusp = 2.001229 1s 2s 3s 4s ORB.ENERGY -378.818414 -48.168415 -6.394648 -0.424587 0.049408 0.220632 0.660472 2.488873 0.003271 0.057352 0.502651 7.206665 <1/R> 30.509723 6.708766 2.135134 0.515590 <1/R**2> 1871.221001 183.757673 27.764789 1.671365 1S 31.7059 0.951369 -0.294851 0.112463 0.026164 2S 26.8956 0.054085 -0.208641 0.093784 0.022235 2S 13.9060 -0.000810 0.999302 -0.455774 -0.108184 3S 39.0025 0.007436 -0.000181 0.000654 0.000156 3S 10.3974 -0.000213 0.111737 -0.098559 -0.029450 3S 7.0296 -0.000014 -0.006240 0.636679 0.186235 3S 4.7718 -0.000006 0.003025 0.572674 0.144131 4S 16.3515 0.000699 0.103312 -0.116529 -0.029905 4S 2.8372 -0.000002 -0.000369 0.007303 -0.313648 4S 1.8235 0.000001 0.000210 -0.001607 -0.554658 4S 1.2004 0.000000 -0.000070 0.000434 -0.262151 2p 3p 4p 3d ORB.ENERGY -42.494022 -4.482360 -0.208497 ORB.ENERGY -1.193363 0.192085 0.684090 3.424103 0.787885 0.045150 0.550701 13.898110 0.796141 <1/R> 6.645971 2.002594 0.372133 <1/R> 1.664871 <1/R**2> 60.278558 8.731266 0.342328 <1/R**2> 3.730031 <1/R**3> 841.922736 108.094710 2.891166 <1/R**3> 11.655110 2P 30.9647 0.079671 -0.015325 -0.002333 3D 15.7448 0.016981 2P 11.6838 0.667452 -0.422019 -0.071040 3D 8.5680 0.230981 3P 25.4398 0.175535 -0.025182 -0.003629 3D 5.2654 0.423088 3P 8.2598 0.015771 0.273334 0.048418 3D 3.1808 0.376129 3P 5.5111 0.000196 0.616186 0.123582 3D 1.9710 0.104017 3P 3.7958 0.000646 0.285565 0.025765 4P 20.5257 0.119573 0.000699 0.000350 4P 2.2879 -0.000029 0.003673 -0.265238 4P 1.3751 0.000015 0.000157 -0.533374 4P 0.8682 -0.000006 0.000039 -0.331517 37 GERMANIUM, Z=32 [Ar]3d(10)4s(2)4p(2) 3P TOTAL ENERGY KINETIC ENERGY POTENTIAL ENERGY VIRIAL RATIO -2075.359726 2075.359733 -4150.719459 -1.999999996 RHOat0 = 141264.57 Kato cusp = 2.001189 1s 2s 3s 4s ORB.ENERGY -405.244442 -52.150327 -7.190990 -0.553360 0.047837 0.213048 0.632246 2.225804 0.003066 0.053468 0.460062 5.730932 <1/R> 31.507381 6.950515 2.232786 0.578893 <1/R**2> 1995.331847 197.169775 30.382780 2.191665 1S 32.7208 0.952125 -0.296096 -0.114120 -0.029258 2S 27.8041 0.053372 -0.209251 -0.094825 -0.024840 2S 14.4020 -0.000842 0.998859 0.458992 0.120324 3S 40.2593 0.007163 -0.000219 -0.000620 -0.000142 3S 10.8267 -0.000171 0.116798 0.121081 0.036502 3S 7.4435 -0.000034 -0.007409 -0.609201 -0.191413 3S 5.0894 0.000000 0.003297 -0.613648 -0.182649 4S 17.0698 0.000678 0.100296 0.111808 0.032523 4S 3.0282 -0.000003 -0.000427 -0.008224 0.352753 4S 1.9965 0.000003 0.000245 0.001917 0.546670 4S 1.3445 -0.000001 -0.000082 -0.000560 0.232419 2p 3p 4p 3d ORB.ENERGY -46.236154 -5.161593 -0.287351 ORB.ENERGY -1.634891 0.185185 0.650885 2.866859 0.721233 0.041948 0.497423 9.655894 0.657080 <1/R> 6.890252 2.103809 0.445517 <1/R> 1.793329 <1/R**2> 64.752319 9.613220 0.511519 <1/R**2> 4.277804 <1/R**3> 936.405701 123.721151 4.801440 <1/R**3> 14.106197 2P 32.3720 0.074659 -0.013603 -0.002241 3D 16.4691 0.016414 2P 12.2227 0.685414 -0.435326 -0.090957 3D 9.0439 0.229546 3P 26.6070 0.165218 -0.021515 -0.002950 3D 5.6272 0.422554 3P 8.7258 0.018146 0.252229 0.056839 3D 3.4888 0.381489 3P 5.8410 -0.000114 0.623458 0.145276 3D 2.1980 0.086376 3P 4.0849 0.000755 0.297367 0.045219 4P 21.4919 0.112519 0.003214 0.001935 4P 2.5444 -0.000060 0.003686 -0.299040 4P 1.5873 0.000027 0.000284 -0.543013 4P 1.0280 -0.000010 0.000030 -0.283008 38 ARSENIC, Z=33 [Ar]3d(10)4s(2)4p(3) 4S TOTAL ENERGY KINETIC ENERGY POTENTIAL ENERGY VIRIAL RATIO -2234.238647 2234.238611 -4468.477258 -2.000000016 RHOat0 = 155219.44 Kato cusp = 2.001147 1s 2s 3s 4s ORB.ENERGY -432.586199 -56.309822 -8.029618 -0.685893 0.046363 0.205963 0.605962 2.029704 0.002879 0.049964 0.422160 4.747468 <1/R> 32.505042 7.192370 2.332275 0.637555 <1/R**2> 2123.428160 211.057520 33.171895 2.735285 1S 33.7071 0.954050 -0.297645 -0.115924 0.031925 2S 28.5493 0.051397 -0.217749 -0.099930 0.028203 2S 15.1540 -0.001136 0.983785 0.457387 -0.129153 3S 41.4602 0.007024 -0.000102 -0.000574 0.000125 3S 11.3318 -0.000228 0.127118 0.124070 -0.037218 3S 7.7302 -0.000016 -0.007865 -0.596101 0.195492 3S 5.3683 -0.000005 0.003541 -0.624965 0.211438 4S 17.6911 0.000804 0.117619 0.121421 -0.038577 4S 3.2155 -0.000002 -0.000491 -0.008075 -0.393306 4S 2.1464 0.000002 0.000277 0.001685 -0.536125 4S 1.4740 0.000000 -0.000094 -0.000549 -0.206671 2p 3p 4p 3d ORB.ENERGY -50.153741 -5.880690 -0.369480 ORB.ENERGY -2.112654 0.178758 0.620229 2.512233 0.667450 0.039071 0.450758 7.371187 0.556641 <1/R> 7.134625 2.207111 0.509991 <1/R> 1.917759 <1/R**2> 69.387334 10.555878 0.686379 <1/R**2> 4.848005 <1/R**3> 1037.721550 141.058163 6.958306 <1/R**3> 16.818814 2P 33.8306 0.069915 -0.011491 -0.001866 3D 17.0538 0.016674 2P 12.7682 0.700126 -0.453070 -0.108812 3D 9.4108 0.239639 3P 27.7931 0.156149 -0.016656 -0.001656 3D 5.8490 0.435884 3P 9.3346 0.021050 0.219149 0.058080 3D 3.7033 0.369917 3P 6.2386 0.000000 0.630930 0.161657 3D 2.3465 0.062948 3P 4.4077 0.000760 0.322694 0.068207 4P 22.4504 0.106708 0.007328 0.003906 4P 2.7882 -0.000067 0.004166 -0.325259 4P 1.7792 0.000029 0.000064 -0.546313 4P 1.1706 -0.000010 -0.000022 -0.253975 39 SELENIUM, Z=34 [Ar]3d(10)4s(2)4p(4) 3P TOTAL ENERGY KINETIC ENERGY POTENTIAL ENERGY VIRIAL RATIO -2399.867604 2399.867576 -4799.735180 -2.000000012 RHOat0 = 170070.73 Kato cusp = 2.001117 1s 2s 3s 4s ORB.ENERGY -460.867399 -60.668866 -8.932097 -0.837378 0.044978 0.199330 0.581534 1.869230 0.002710 0.046790 0.388447 4.015443 <1/R> 33.502730 7.434387 2.433149 0.695413 <1/R**2> 2255.512617 225.425059 36.125092 3.331164 1S 34.7125 0.955079 -0.298867 -0.117604 -0.034379 2S 29.3786 0.050500 -0.221711 -0.102968 -0.030932 2S 15.7400 -0.001361 0.981133 0.461461 0.138682 3S 42.7575 0.006777 -0.000034 -0.000545 -0.000114 3S 11.7494 -0.000279 0.131114 0.126802 0.037692 3S 8.0222 0.000006 -0.008785 -0.586337 -0.197476 3S 5.6528 -0.000012 0.003839 -0.635716 -0.240944 4S 18.3237 0.000911 0.121953 0.125109 0.042941 4S 3.4106 0.000000 -0.000550 -0.008229 0.430881 4S 2.2896 0.000001 0.000298 0.001502 0.532759 4S 1.5845 0.000000 -0.000102 -0.000557 0.178817 2p 3p 4p 3d ORB.ENERGY -54.268896 -6.661518 -0.402851 ORB.ENERGY -2.649622 0.172757 0.592268 2.299617 0.622432 0.036478 0.410405 6.195873 0.480001 <1/R> 7.379110 2.311199 0.562826 <1/R> 2.039610 <1/R**2> 74.184149 11.550310 0.857377 <1/R**2> 5.443420 <1/R**3> 1146.116676 160.058270 9.280218 <1/R**3> 19.814292 2P 35.2165 0.064815 -0.008694 -0.001192 3D 17.6906 0.016536 2P 13.3691 0.719004 -0.474977 -0.125022 3D 9.8167 0.244834 3P 28.9584 0.144057 -0.009411 0.000418 3D 6.1051 0.448354 3P 10.0638 0.026166 0.181185 0.054010 3D 3.9379 0.358333 3P 6.6718 0.000188 0.636415 0.173494 3D 2.4892 0.047754 3P 4.7438 0.000765 0.354144 0.093637 4P 23.4246 0.097238 0.013955 0.006379 4P 3.0297 -0.000071 0.005093 -0.358802 4P 1.9218 0.000023 0.000316 -0.538721 4P 1.2451 -0.000011 0.000151 -0.242599 40 BROMINE, Z=35 [Ar]3d(10)4s(2)4p(5) 2P TOTAL ENERGY KINETIC ENERGY POTENTIAL ENERGY VIRIAL RATIO -2572.441325 2572.441351 -5144.882675 -1.999999990 RHOat0 = 185843.56 Kato cusp = 2.001075 1s 2s 3s 4s ORB.ENERGY -490.060332 -65.199950 -9.871887 -0.992675 0.043672 0.193107 0.558860 1.738860 0.002554 0.043907 0.358460 3.467913 <1/R> 34.500432 7.676539 2.534994 0.750675 <1/R**2> 2391.582918 240.271720 39.234690 3.952880 1S 35.7147 0.956178 0.300065 -0.119257 -0.036545 2S 30.2313 0.049303 0.224065 -0.105248 -0.033223 2S 16.2817 -0.001379 -0.981012 0.466489 0.147307 3S 43.9396 0.006623 -0.000003 -0.000526 -0.000106 3S 12.1552 -0.000241 -0.133963 0.130322 0.038175 3S 8.3109 -0.000016 0.009815 -0.579501 -0.196982 3S 5.9392 -0.000002 -0.004183 -0.644361 -0.269614 4S 18.9651 0.000876 -0.122802 0.126778 0.046308 4S 3.6167 -0.000002 0.000613 -0.008641 0.459442 4S 2.4340 0.000003 -0.000317 0.001333 0.530326 4S 1.6936 0.000000 0.000109 -0.000566 0.160145 2p 3p 4p 3d ORB.ENERGY -58.554216 -7.478203 -0.457082 ORB.ENERGY -3.220169 0.167142 0.566611 2.111601 0.584099 0.034132 0.375144 5.223555 0.419895 <1/R> 7.623705 2.416064 0.616846 <1/R> 2.159167 <1/R**2> 79.142919 12.596986 1.046922 <1/R**2> 6.063313 <1/R**3> 1261.838536 180.807646 11.999778 <1/R**3> 23.100843 2P 36.6717 0.059746 -0.005460 -0.000217 3D 18.4910 0.015518 2P 13.9922 0.734105 -0.499743 -0.142598 3D 10.2980 0.242791 3P 30.1518 0.132860 -0.000944 0.003309 3D 6.4197 0.459169 3P 10.8966 0.033198 0.148906 0.049718 3D 4.2010 0.351558 3P 7.0906 0.000750 0.643268 0.184443 3D 2.6377 0.039199 3P 5.0673 0.000664 0.379137 0.118116 4P 24.3902 0.088869 0.022016 0.009707 4P 3.2746 -0.000063 0.005992 -0.380018 4P 2.0783 0.000011 0.000647 -0.537214 4P 1.3411 -0.000011 0.000313 -0.232420 41 KRYPTON, Z=36 [Ar]3d(10)4s(2)4p(6) 1S TOTAL ENERGY KINETIC ENERGY POTENTIAL ENERGY VIRIAL RATIO -2752.054969 2752.054983 -5504.109952 -1.999999995 RHOat0 = 202566.04 Kato cusp = 2.001035 1s 2s 3s 4s ORB.ENERGY -520.165459 -69.903072 -10.849459 -1.152929 0.042441 0.187256 0.537802 1.629392 0.002412 0.041280 0.331729 3.040358 <1/R> 35.498151 7.918829 2.637556 0.804187 <1/R**2> 2531.640192 255.598355 42.495905 4.603723 1S 36.7205 0.957077 -0.301159 0.120838 0.038487 2S 31.1118 0.048295 -0.224630 0.106713 0.035084 2S 16.7539 -0.001340 0.985238 -0.473731 -0.155808 3S 45.1135 0.006469 0.000027 0.000517 0.000102 3S 12.5170 -0.000192 0.134207 -0.131052 -0.037482 3S 8.5715 -0.000043 -0.011226 0.580549 0.196315 3S 6.2171 0.000010 0.004686 0.644535 0.295835 4S 19.6005 0.000816 0.119437 -0.126985 -0.048888 4S 3.8388 -0.000004 -0.000706 0.009105 -0.476243 4S 2.5911 0.000005 0.000347 -0.001109 -0.530291 4S 1.8100 -0.000001 -0.000119 0.000560 -0.151842 2p 3p 4p 3d ORB.ENERGY -63.009777 -8.331494 -0.524182 ORB.ENERGY -3.825228 0.161876 0.542627 1.951590 0.550880 0.032004 0.343537 4.454829 0.371478 <1/R> 7.868429 2.522775 0.669220 <1/R> 2.276940 <1/R**2> 84.264195 13.706161 1.238775 <1/R**2> 6.708298 <1/R**3> 1385.133258 203.553552 14.886597 <1/R**3> 26.691863 2P 38.0283 0.054135 -0.001435 0.001213 3D 19.1294 0.015286 2P 14.6932 0.751976 -0.526859 -0.160462 3D 10.7158 0.245430 3P 31.3136 0.118384 0.009958 0.007447 3D 6.6805 0.473937 3P 11.7833 0.044500 0.120509 0.045141 3D 4.4322 0.335752 3P 7.4972 0.001287 0.646740 0.191368 3D 2.7599 0.031469 3P 5.3888 0.000557 0.401547 0.141683 4P 25.3638 0.076875 0.032338 0.014153 4P 3.5216 -0.000045 0.006341 -0.393849 4P 2.2424 0.000013 -0.000025 -0.538338 4P 1.4475 -0.000004 0.000066 -0.225021 42 RUBIDIUM, Z=37 [Kr]5s(1) 2S TOTAL ENERGY KINETIC ENERGY POTENTIAL ENERGY VIRIAL RATIO -2938.357442 2938.357361 -5876.714803 -2.000000028 RHOat0 = 220301.72 Kato cusp = 2.000922 1s 2s 3s 4s 5s ORB.ENERGY -551.457326 -75.049333 -12.133188 -1.523539 -0.137862 0.041276 0.181742 0.518105 1.499207 5.631401 0.002281 0.038879 0.307673 2.557226 36.167879 <1/R> 36.495965 8.161488 2.741239 0.876306 0.217763 <1/R**2> 2675.688377 271.418660 45.924228 5.560444 0.280591 1S 37.6597 0.960467 0.303005 -0.122718 0.041454 0.008728 2S 31.9404 0.042932 0.221238 -0.111462 0.038866 0.008204 2S 16.8617 -0.000093 -1.026270 0.524563 -0.183063 -0.038612 3S 45.3535 0.007109 -0.000245 -0.000825 0.000256 0.000042 3S 12.0916 0.000159 -0.100557 -0.215183 0.080032 0.016335 3S 6.6424 0.000125 -0.004612 -0.773124 0.372057 0.084781 4S 19.9148 -0.000059 -0.102291 0.167082 -0.065728 -0.014138 4S 3.9717 -0.000028 0.000640 -0.010285 -0.562841 -0.146431 4S 2.6062 0.000018 -0.000266 0.001188 -0.573101 -0.109368 5S 11.5420 -0.000211 0.010396 -0.210462 0.070777 0.013149 5S 1.7303 -0.000008 0.000116 -0.000540 -0.023626 0.175390 5S 1.0853 0.000005 -0.000066 0.000267 0.003312 0.556025 5S 0.7168 -0.000002 0.000024 -0.000091 -0.001164 0.394524 2p 3p 4p 3d ORB.ENERGY -67.906220 -9.487684 -0.810061 ORB.ENERGY -4.732282 0.156927 0.520757 1.734937 0.521335 0.030066 0.316060 3.477698 0.331036 <1/R> 8.113293 2.629144 0.752058 <1/R> 2.394259 <1/R**2> 89.548558 14.858936 1.577857 <1/R**2> 7.383580 <1/R**3> 1516.271831 228.065929 20.096797 <1/R**3> 30.625668 2P 40.4071 0.043079 0.002918 0.002888 3D 19.9656 0.014081 2P 15.5458 0.779487 -0.545128 -0.184729 3D 11.2720 0.233527 3P 33.1343 0.095670 0.020706 0.012302 3D 7.1489 0.455528 3P 12.7443 0.063827 0.085175 0.039095 3D 4.8701 0.349694 3P 7.9163 0.001775 0.646495 0.207397 3D 3.1960 0.042870 3P 5.7101 0.000499 0.425641 0.174300 4P 26.7299 0.060229 0.042147 0.019670 4P 3.7718 -0.000051 0.006843 -0.424584 4P 2.4254 0.000017 -0.000099 -0.581322 4P 1.6089 -0.000005 0.000028 -0.145948 43 STRONTIUM, Z=38 [Kr]5s(2) 1S TOTAL ENERGY KINETIC ENERGY POTENTIAL ENERGY VIRIAL RATIO -3131.545674 3131.545574 -6263.091248 -2.000000032 RHOat0 = 239052.25 Kato cusp = 2.000923 1s 2s 3s 4s 5s ORB.ENERGY -583.687877 -80.390786 -13.475021 -1.896804 -0.178452 0.040174 0.176536 0.499698 1.390924 4.632850 0.002161 0.036678 0.286029 2.191496 24.494709 <1/R> 37.493847 8.404429 2.845715 0.948079 0.268683 <1/R**2> 2823.738208 287.731813 49.511285 6.606805 0.484018 1S 38.6766 0.960803 0.303862 0.124165 0.044153 0.011387 2S 32.7622 0.043118 0.227987 0.115932 0.042508 0.010991 2S 17.6638 -0.000546 -1.005014 -0.518144 -0.190100 -0.049113 3S 46.8232 0.006721 -0.000192 0.000757 0.000230 0.000042 3S 12.7979 0.000081 -0.115623 0.175185 0.064281 0.015585 3S 6.9740 0.000104 -0.004700 0.805787 0.420637 0.118647 4S 20.6858 0.000184 -0.118775 -0.172787 -0.070827 -0.018671 4S 4.2125 -0.000025 0.000708 0.011784 -0.569917 -0.187386 4S 2.8491 0.000017 -0.000299 -0.001591 -0.577559 -0.139266 5S 12.1086 -0.000172 0.010249 0.204433 0.067732 0.014814 5S 1.8492 -0.000007 0.000126 0.000624 -0.015972 0.289906 5S 1.2152 0.000005 -0.000079 -0.000339 0.002941 0.558928 5S 0.8188 -0.000002 0.000028 0.000114 -0.000680 0.288435 2p 3p 4p 3d ORB.ENERGY -72.996030 -10.699969 -1.098155 ORB.ENERGY -5.694389 0.152268 0.500521 1.577614 0.495014 0.028297 0.291693 2.857242 0.297162 <1/R> 8.358311 2.735976 0.829072 <1/R> 2.510862 <1/R**2> 94.996384 16.062791 1.931624 <1/R**2> 8.087616 <1/R**3> 1655.482351 254.543524 25.894968 <1/R**3> 34.909486 2P 42.7301 0.030306 0.009319 0.005483 3D 20.7700 0.013127 2P 16.6389 0.811617 -0.569292 -0.209108 3D 11.8072 0.224304 3P 35.0112 0.064192 0.038033 0.019826 3D 7.5922 0.440334 3P 13.8073 0.097475 0.047280 0.028810 3D 5.2871 0.359256 3P 8.2941 0.002506 0.654407 0.225194 3D 3.5961 0.053222 3P 5.9989 0.000332 0.436187 0.199730 4P 28.1756 0.034102 0.059016 0.027842 4P 4.0091 -0.000040 0.006535 -0.451600 4P 2.6162 0.000012 -0.000021 -0.611309 4P 1.6854 -0.000003 -0.000065 -0.090744 44 YTTRIUM, Z=39 [Kr]4d(1)5s(2) 2D TOTAL ENERGY KINETIC ENERGY POTENTIAL ENERGY VIRIAL RATIO -3331.684158 3331.684150 -6663.368307 -2.000000002 RHOat0 = 258825.47 Kato cusp = 2.000948 1s 2s 3s 4s 5s ORB.ENERGY -616.749339 -85.810931 -14.758905 -2.168866 -0.196137 0.039129 0.171618 0.482564 1.311714 4.299870 0.002050 0.034657 0.266604 1.946802 21.136058 <1/R> 38.491889 8.647529 2.950163 1.009637 0.290899 <1/R**2> 2975.796354 304.529052 53.229252 7.576340 0.584767 1S 39.7224 0.960080 0.304345 0.125399 0.046138 0.012247 2S 33.6027 0.045175 0.233833 0.119821 0.045391 0.012074 2S 18.3793 -0.001567 -0.993114 -0.516076 -0.195574 -0.051987 3S 48.7440 0.006033 -0.000202 0.000700 0.000199 0.000038 3S 13.3446 -0.000219 -0.124424 0.153637 0.052859 0.012518 3S 7.2830 0.000014 -0.004980 0.824075 0.461392 0.134763 4S 21.3822 0.000855 -0.129631 -0.177748 -0.074774 -0.020203 4S 4.4484 -0.000005 0.000788 0.012444 -0.581457 -0.199281 4S 3.0474 0.000005 -0.000337 -0.001672 -0.575339 -0.145438 5S 12.5609 -0.000022 0.010524 0.200249 0.062477 0.013467 5S 2.0044 -0.000002 0.000134 0.000618 -0.016837 0.296136 5S 1.3112 0.000001 -0.000079 -0.000310 0.002621 0.559777 5S 0.8747 0.000000 0.000027 0.000101 -0.000609 0.288710 2p 3p 4p 3d 4d ORB.ENERGY -78.164460 -11.854181 -1.301177 ORB.ENERGY -6.599469 -0.249843 0.147874 0.481793 1.471165 0.471362 2.435117 0.026679 0.270039 2.480385 0.268432 7.264053 <1/R> 8.603493 2.842924 0.892449 <1/R> 2.626972 0.545592 <1/R**2> 100.608702 17.314274 2.250015 <1/R**2> 8.821104 0.566309 <1/R**3> 1803.049876 282.998630 31.490662 <1/R**3> 39.561154 1.711655 2P 45.1959 0.015985 0.013658 0.007526 3D 20.9990 0.014824 -0.002992 2P 17.8974 0.849353 -0.563739 -0.219184 3D 11.9070 0.258493 -0.056375 3P 37.1587 0.026725 0.048327 0.025116 3D 7.2875 0.601413 -0.241729 3P 14.7946 0.138567 -0.006137 0.011431 3D 4.6011 0.129384 0.512516 3P 8.7835 0.003167 0.620845 0.219417 4D 5.7904 0.084425 -0.365269 3P 6.3922 0.000262 0.487291 0.238060 4D 2.7134 0.002942 0.400153 4P 29.9120 0.001671 0.067300 0.033146 4D 1.6373 -0.000449 0.472371 4P 4.2354 -0.000040 0.008332 -0.473272 4D 0.9993 0.000143 0.213171 4P 2.7964 0.000009 -0.000445 -0.605988 4P 1.7852 -0.000003 0.000043 -0.080554 45 ZIRCONIUM, Z=40 [Kr]4d(2)5s(2) 3F TOTAL ENERGY KINETIC ENERGY POTENTIAL ENERGY VIRIAL RATIO -3538.995053 3538.995042 -7077.990095 -2.000000003 RHOat0 = 279659.35 Kato cusp = 2.001009 1s 2s 3s 4s 5s ORB.ENERGY -650.704975 -91.377678 -16.055019 -2.419186 -0.207288 0.038137 0.166963 0.466569 1.245628 4.091705 0.001947 0.032798 0.249103 1.754744 19.179063 <1/R> 39.490031 8.890788 3.054716 1.067325 0.306527 <1/R**2> 3131.857499 321.811868 57.083949 8.541645 0.657415 1S 40.7891 0.958661 0.304575 -0.126474 0.047779 0.012672 2S 34.4609 0.048443 0.240401 -0.123985 0.048124 0.012781 2S 19.1696 -0.002967 -0.976241 0.510824 -0.198339 -0.052635 3S 51.1760 0.005199 -0.000180 -0.000621 0.000172 0.000028 3S 14.0056 -0.000632 -0.137458 -0.125183 0.037812 0.008034 3S 7.5966 -0.000109 -0.004954 -0.845727 0.497570 0.146263 4S 22.1375 0.001762 -0.141960 0.182541 -0.077806 -0.020961 4S 4.6587 0.000024 0.000801 -0.013029 -0.604867 -0.209688 4S 3.2070 -0.000011 -0.000338 0.001754 -0.561753 -0.139697 5S 13.0607 0.000172 0.010060 -0.196198 0.058290 0.011697 5S 2.1201 0.000004 0.000129 -0.000626 -0.015948 0.302034 5S 1.3752 -0.000003 -0.000073 0.000300 0.002170 0.559795 5S 0.9098 0.000000 0.000025 -0.000097 -0.000494 0.287194 2p 3p 4p 3d 4d ORB.ENERGY -83.478533 -13.019759 -1.487587 ORB.ENERGY -7.515832 -0.336752 0.143725 0.464443 1.385566 0.450089 2.104484 0.025195 0.250756 2.198369 0.243963 5.359532 <1/R> 8.848787 2.949831 0.950890 <1/R> 2.742175 0.627586 <1/R**2> 106.384524 18.611844 2.563936 <1/R**2> 9.581306 0.744770 <1/R**3> 1959.203195 313.471604 37.312794 <1/R**3> 44.579961 2.439249 2P 47.2894 0.007920 0.014954 0.008380 3D 21.6043 0.014903 0.003282 2P 18.9113 0.864740 -0.548594 -0.222193 3D 11.8740 0.398441 0.099488 3P 39.0617 0.006156 0.049948 0.026809 3D 5.6325 0.359142 0.090782 3P 15.5797 0.166347 -0.041392 -0.000868 4D 9.1444 0.314611 0.068680 3P 9.1966 0.003864 0.600526 0.214836 4D 4.1290 0.015434 -0.208862 3P 6.7401 0.000095 0.517300 0.268717 4D 2.6333 0.000045 -0.440798 4P 31.4855 -0.015667 0.067124 0.034677 4D 1.6878 0.000151 -0.393876 4P 4.4650 -0.000029 0.009447 -0.491131 4D 1.1008 0.000001 -0.134919 4P 2.9661 0.000000 -0.000625 -0.598899 4P 1.8952 -0.000002 0.000106 -0.077406 46 NIOBIUM, Z=41 [Kr]4d(4)5s(1) 6D TOTAL ENERGY KINETIC ENERGY POTENTIAL ENERGY VIRIAL RATIO -3753.597716 3753.597739 -7507.195454 -1.999999994 RHOat0 = 301563.83 Kato cusp = 2.000908 1s 2s 3s 4s 5s ORB.ENERGY -685.444011 -96.974820 -17.247057 -2.537468 -0.215590 0.037194 0.162551 0.451645 1.193620 3.985219 0.001852 0.031083 0.233323 1.611986 18.212711 <1/R> 40.488326 9.134143 3.158977 1.117520 0.314471 <1/R**2> 3291.914304 339.575942 61.059110 9.423756 0.686875 1S 41.7434 0.961175 0.306025 0.127992 0.049152 0.012664 2S 35.3327 0.044322 0.237409 0.123668 0.048721 0.012565 2S 19.4788 -0.001834 -0.990557 -0.522977 -0.206092 -0.053088 3S 51.3713 0.005628 -0.000221 0.000642 0.000186 0.000023 3S 14.2959 -0.000262 -0.130816 0.132276 0.035236 0.006551 3S 7.8700 0.000005 -0.005172 0.842402 0.523528 0.151392 4S 22.6990 0.000984 -0.129732 -0.178513 -0.076873 -0.020174 4S 4.8823 -0.000002 0.000811 0.012585 -0.624565 -0.211147 4S 3.3343 0.000004 -0.000327 -0.001334 -0.552565 -0.132947 5S 13.3478 -0.000005 0.010382 0.198121 0.054469 0.009289 5S 2.2445 -0.000001 0.000125 0.000543 -0.019527 0.280113 5S 1.4324 0.000000 -0.000062 -0.000250 0.004724 0.569278 5S 0.9392 0.000000 0.000024 0.000069 0.000858 0.301898 2p 3p 4p 3d 4d ORB.ENERGY -88.823116 -14.081419 -1.556984 ORB.ENERGY -8.329286 -0.300639 0.139800 0.448341 1.324287 0.430775 2.071214 0.023830 0.233523 2.011649 0.222841 5.289530 <1/R> 9.094202 3.056550 0.998663 <1/R> 2.856822 0.647834 <1/R**2> 112.324514 19.953619 2.836612 <1/R**2> 10.369634 0.800651 <1/R**3> 2124.210204 345.991793 42.723444 <1/R**3> 49.986809 2.723784 2P 49.4286 0.005451 0.014169 0.008213 3D 22.1877 0.014904 0.003283 2P 19.6324 0.862731 -0.536114 -0.222053 3D 12.2251 0.409835 0.100591 3P 40.7909 0.001179 0.047220 0.026290 3D 5.7876 0.327950 0.162213 3P 16.1936 0.178498 -0.057793 -0.006556 3D 3.4029 0.011875 -0.348773 3P 9.5298 0.004367 0.594477 0.211376 4D 9.3914 0.335209 0.065185 3P 7.0510 -0.000114 0.527609 0.289486 4D 2.5965 -0.000669 -0.394496 4P 32.8210 -0.018878 0.063583 0.034165 4D 1.6522 0.000234 -0.366588 4P 4.6928 -0.000015 0.010034 -0.506457 4D 1.0605 -0.000018 -0.141878 4P 3.1130 -0.000015 -0.000586 -0.580540 4P 2.0122 -0.000002 0.000212 -0.091582 47 MOLYBDENUM, Z=42 [Kr]4d(5)5s(1) 7S TOTAL ENERGY KINETIC ENERGY POTENTIAL ENERGY VIRIAL RATIO -3975.549487 3975.549493 -7951.098980 -1.999999998 RHOat0 = 324598.90 Kato cusp = 2.000873 1s 2s 3s 4s 5s ORB.ENERGY -721.202191-102.850591 -18.584528 -2.762907 -0.222725 0.036296 0.158364 0.437613 1.142377 3.841740 0.001763 0.029498 0.218970 1.476363 16.968563 <1/R> 41.486632 9.377695 3.263694 1.171270 0.327047 <1/R**2> 3455.966236 357.829927 65.186319 10.415942 0.748298 1S 42.7425 0.962070 0.306935 -0.129261 0.050557 0.012933 2S 36.2098 0.043169 0.237253 -0.124528 0.049874 0.012760 2S 19.9247 -0.001678 -0.995992 0.529678 -0.212208 -0.054220 3S 52.4536 0.005573 -0.000250 -0.000626 0.000193 0.000020 3S 14.6520 -0.000202 -0.129301 -0.130879 0.028878 0.004143 3S 8.1505 0.000029 -0.005610 -0.842359 0.551495 0.160091 4S 23.3229 0.000864 -0.125168 0.176789 -0.076744 -0.019965 4S 5.1157 -0.000007 0.000881 -0.012580 -0.634721 -0.214823 4S 3.4917 0.000007 -0.000347 0.001082 -0.553088 -0.132312 5S 13.6857 -0.000038 0.011029 -0.200425 0.051443 0.007496 5S 2.3571 -0.000002 0.000128 -0.000482 -0.019802 0.282363 5S 1.4897 0.000001 -0.000060 0.000206 0.004878 0.568779 5S 0.9661 0.000000 0.000024 -0.000057 0.001027 0.305619 2p 3p 4p 3d 4d ORB.ENERGY -94.444083 -15.286558 -1.723626 ORB.ENERGY -9.284218 -0.357912 0.136081 0.433332 1.260413 0.413218 1.875157 0.022573 0.218033 1.821849 0.204535 4.308556 <1/R> 9.339690 3.163304 1.052205 <1/R> 2.970616 0.713442 <1/R**2> 118.427110 21.342240 3.155945 <1/R**2> 11.183813 0.965543 <1/R**3> 2298.252225 380.677986 49.191240 <1/R**3> 55.781037 3.481440 2P 51.2736 0.002347 0.013908 0.008232 3D 22.9005 0.014298 0.003366 2P 20.4266 0.862806 -0.522435 -0.221257 3D 12.6580 0.410590 0.108254 3P 42.4402 -0.006158 0.045257 0.025846 3D 6.0525 0.321217 0.176427 3P 16.8366 0.193670 -0.077421 -0.014486 3D 3.5536 0.010376 -0.395951 3P 9.8793 0.004935 0.585780 0.208525 4D 9.7486 0.340238 0.071509 3P 7.3678 -0.000336 0.541100 0.312120 4D 2.7024 -0.000597 -0.410929 4P 34.1870 -0.024536 0.060287 0.033403 4D 1.7351 0.000143 -0.335730 4P 4.9234 0.000000 0.010869 -0.519055 4D 1.1346 -0.000036 -0.110648 4P 3.2697 -0.000028 -0.000628 -0.576360 4P 2.1185 0.000000 0.000255 -0.090868 48 TECHNETIUM, Z=43 [Kr]4d(5)5s(2) 6S TOTAL ENERGY KINETIC ENERGY POTENTIAL ENERGY VIRIAL RATIO -4204.788722 4204.788677 -8409.577399 -2.000000011 RHOat0 = 348792.97 Kato cusp = 2.000866 1s 2s 3s 4s 5s ORB.ENERGY -758.043040-109.069778 -20.131826 -3.152181 -0.231268 0.035440 0.154384 0.424391 1.091530 3.684647 0.001681 0.028030 0.205872 1.347033 15.641489 <1/R> 42.484927 9.621442 3.368888 1.229587 0.341743 <1/R**2> 3624.007856 376.575106 69.468169 11.549029 0.824194 1S 43.7613 0.962275 0.307603 -0.130405 0.052081 0.013283 2S 37.0818 0.043292 0.239744 -0.126665 0.051665 0.013157 2S 20.5473 -0.001947 -0.989486 0.529567 -0.216073 -0.054962 3S 53.9182 0.005310 -0.000230 -0.000589 0.000189 0.000023 3S 15.1937 -0.000257 -0.135846 -0.114905 0.016662 0.000108 3S 8.4476 0.000011 -0.005741 -0.852057 0.582808 0.170032 4S 24.0307 0.001012 -0.128482 0.177528 -0.077501 -0.019908 4S 5.3489 -0.000003 0.000911 -0.013016 -0.640499 -0.220526 4S 3.6757 0.000004 -0.000339 0.001006 -0.558426 -0.127369 5S 14.1204 -0.000011 0.010992 -0.200850 0.048669 0.006109 5S 2.4102 -0.000001 0.000115 -0.000429 -0.015715 0.305203 5S 1.5279 0.000000 -0.000061 0.000185 0.002098 0.560859 5S 0.9884 0.000000 0.000021 -0.000060 -0.000493 0.290453 2p 3p 4p 3d 4d ORB.ENERGY -100.406084 -16.699570 -2.041209 ORB.ENERGY -10.444631 -0.543944 0.132553 0.419294 1.193030 0.397210 1.620236 0.021411 0.204040 1.628439 0.188595 3.142838 <1/R> 9.585252 3.270182 1.113717 <1/R> 3.083493 0.814479 <1/R**2> 124.692426 22.778770 3.540576 <1/R**2> 12.022897 1.241283 <1/R**3> 2481.573939 417.620145 57.128767 <1/R**3> 61.968839 4.797754 2P 52.9821 0.001500 0.013626 0.008186 3D 23.5175 0.014099 0.003718 2P 21.0486 0.860433 -0.519116 -0.224913 3D 13.0453 0.416170 0.123034 3P 43.8578 -0.007648 0.044111 0.025642 3D 6.2613 0.304613 0.197914 3P 17.3646 0.198804 -0.083868 -0.018115 3D 3.7227 0.007879 -0.464963 3P 10.1141 0.005092 0.609595 0.220385 4D 10.0555 0.351461 0.084609 3P 7.6073 -0.000539 0.519096 0.324748 4D 2.8086 -0.000165 -0.463260 4P 35.3274 -0.025053 0.058553 0.033083 4D 1.8327 0.000023 -0.271624 4P 5.1799 0.000013 0.010590 -0.526097 4D 1.2458 0.000002 -0.041969 4P 3.4522 -0.000037 -0.000366 -0.591749 4P 2.2236 0.000003 0.000153 -0.075879 49 RUTHENIUM, Z=44 [Kr]4d(7)5s(1) 5F TOTAL ENERGY KINETIC ENERGY POTENTIAL ENERGY VIRIAL RATIO -4441.539471 4441.539417 -8883.078888 -2.000000012 RHOat0 = 374131.21 Kato cusp = 2.000845 1s 2s 3s 4s 5s ORB.ENERGY -795.513463-115.158783 -21.413875 -3.257117 -0.222424 0.034624 0.150598 0.412017 1.054738 3.735235 0.001604 0.026669 0.193987 1.258968 16.140221 <1/R> 43.483425 9.865207 3.473377 1.275814 0.337123 <1/R**2> 3796.066238 395.797963 73.852058 12.484313 0.785489 1S 44.7676 0.962878 0.308369 -0.131520 0.052994 -0.012642 2S 37.9473 0.042691 0.241207 -0.128366 0.052661 -0.012529 2S 21.1032 -0.001991 -0.987658 0.532288 -0.218427 0.051886 3S 55.1696 0.005176 -0.000234 -0.000565 0.000184 -0.000013 3S 15.7100 -0.000255 -0.139581 -0.106262 0.006347 0.002992 3S 8.7353 0.000014 -0.005705 -0.856572 0.607303 -0.167177 4S 24.6978 0.001020 -0.128097 0.177879 -0.077079 0.018510 4S 5.5734 -0.000003 0.000887 -0.013147 -0.652721 0.210064 4S 3.7938 0.000004 -0.000311 0.000766 -0.554377 0.117438 5S 14.5125 -0.000016 0.010610 -0.202916 0.044636 -0.003639 5S 2.5155 -0.000001 0.000105 -0.000406 -0.019362 -0.272330 5S 1.5531 0.000000 -0.000048 0.000156 0.003030 -0.562346 5S 0.9861 0.000000 0.000019 -0.000050 0.000062 -0.327039 2p 3p 4p 3d 4d ORB.ENERGY -106.239384 -17.848743 -2.101237 ORB.ENERGY -11.343334 -0.412767 0.129203 0.406183 1.150563 0.382504 1.630109 0.020337 0.191402 1.517294 0.174579 3.259047 <1/R> 9.830944 3.376726 1.158209 <1/R> 3.195826 0.824848 <1/R**2> 131.122920 24.257276 3.836005 <1/R**2> 12.888866 1.289621 <1/R**3> 2674.513995 456.767228 63.761114 <1/R**3> 68.576385 5.142827 2P 55.3565 0.000623 0.012338 0.007580 3D 24.1687 0.013758 0.003579 2P 21.7256 0.853588 -0.506203 -0.221231 3D 13.4515 0.419226 0.121318 3P 45.6880 -0.008811 0.040497 0.024093 3D 6.5053 0.292226 0.213964 3P 17.9535 0.207881 -0.096627 -0.023526 3D 4.0439 0.007494 -0.455974 3P 10.4294 0.005614 0.607484 0.216321 4D 10.3841 0.359007 0.082299 3P 7.9116 -0.000815 0.524132 0.341837 4D 2.9873 0.000548 -0.440806 4P 36.6952 -0.025164 0.054331 0.031441 4D 1.8815 0.000087 -0.308210 4P 5.4132 0.000032 0.011449 -0.533904 4D 1.2184 0.000068 -0.084621 4P 3.5961 -0.000052 -0.000348 -0.580315 4P 2.3285 0.000002 0.000274 -0.089681 50 RHODIUM, Z=45 [Kr]4d(8)5s(1) 4F TOTAL ENERGY KINETIC ENERGY POTENTIAL ENERGY VIRIAL RATIO -4685.881686 4685.881624 -9371.763310 -2.000000013 RHOat0 = 400684.70 Kato cusp = 2.000831 1s 2s 3s 4s 5s ORB.ENERGY -834.039464-121.563637 -22.879601 -3.503878 -0.221613 0.033844 0.146991 0.400322 1.016687 3.702057 0.001533 0.025403 0.183085 1.169999 15.898379 <1/R> 44.481916 10.109146 3.578229 1.326834 0.340218 <1/R**2> 3972.114072 415.511754 78.385935 13.558832 0.790115 1S 45.7788 0.963300 0.309058 -0.132580 0.054073 -0.012384 2S 38.8162 0.042397 0.244158 -0.130512 0.054017 -0.012320 2S 21.7902 -0.002115 -0.977603 0.528972 -0.218980 0.049849 3S 56.5086 0.005005 -0.000199 -0.000533 0.000178 -0.000004 3S 16.2941 -0.000265 -0.148954 -0.082985 -0.009239 0.007077 3S 9.0435 0.000013 -0.005830 -0.872709 0.633984 -0.168794 4S 25.4412 0.001061 -0.133289 0.177565 -0.076562 0.017614 4S 5.7859 -0.000003 0.000908 -0.013738 -0.665080 0.207481 4S 3.9281 0.000004 -0.000309 0.000731 -0.550367 0.107292 5S 14.9903 -0.000015 0.010662 -0.199602 0.040465 -0.001585 5S 2.5691 -0.000001 0.000101 -0.000395 -0.018196 -0.271487 5S 1.5698 0.000000 -0.000048 0.000151 0.002464 -0.559488 5S 0.9897 0.000000 0.000018 -0.000051 -0.000258 -0.331979 2p 3p 4p 3d 4d ORB.ENERGY -112.386169 -19.179583 -2.291136 ORB.ENERGY -12.421280 -0.450183 0.126016 0.393875 1.104031 0.368927 1.531455 0.019341 0.179916 1.396909 0.162142 2.873215 <1/R> 10.076687 3.483279 1.209582 <1/R> 3.307609 0.878699 <1/R**2> 137.715931 25.782000 4.188646 <1/R**2> 13.781017 1.460626 <1/R**3> 2877.213116 498.268393 71.746275 <1/R**3> 75.610039 6.086010 2P 57.1592 0.000108 0.011910 0.007352 3D 24.9328 0.013008 0.003491 2P 22.3381 0.850632 -0.502207 -0.221625 3D 13.9092 0.416960 0.124544 3P 47.1396 -0.009588 0.039104 0.023422 3D 6.7910 0.290073 0.240728 3P 18.4771 0.212153 -0.102857 -0.027131 3D 4.3808 0.008045 -0.461136 3P 10.6701 0.005752 0.630166 0.224562 4D 10.7708 0.361199 0.083280 3P 8.1551 -0.001016 0.503167 0.351346 4D 3.2220 0.000880 -0.448582 4P 37.8449 -0.025177 0.052362 0.030544 4D 2.0251 0.000162 -0.313926 4P 5.6674 0.000042 0.011550 -0.538045 4D 1.2974 0.000098 -0.086941 4P 3.7624 -0.000061 -0.000140 -0.584071 4P 2.4396 0.000003 0.000275 -0.091491 51 PALLADIUM, Z=46 [Kr]4d(10) 1S TOTAL ENERGY KINETIC ENERGY POTENTIAL ENERGY VIRIAL RATIO -4937.921004 4937.921032 -9875.842036 -1.999999994 RHOat0 = 428395.15 Kato cusp = 2.000808 1s 2s 3s 4s ORB.ENERGY -873.315913-127.966552 -24.209082 -3.587289 0.033099 0.143552 0.389298 0.985959 0.001466 0.024225 0.173103 1.101818 <1/R> 45.480522 10.353164 3.682831 1.371555 <1/R**2> 4152.168880 435.708975 83.040800 14.537300 1S 46.7974 0.963477 -0.309644 -0.133550 -0.054815 2S 39.7609 0.042281 -0.241461 -0.123434 -0.052756 2S 22.2661 -0.002125 0.972158 0.501753 0.214648 3S 57.8248 0.004837 0.000190 -0.000331 -0.000069 3S 17.1695 -0.000218 0.166151 0.174110 0.063272 3S 10.4876 -0.000076 -0.015150 -1.041445 -0.323329 3S 7.6059 0.000074 0.012539 -0.215033 -0.632043 4S 26.2283 0.001060 0.120928 0.128957 0.065935 4S 7.0968 -0.000036 -0.005154 0.010786 0.630734 4S 4.6932 0.000010 0.000654 -0.002595 0.712527 4S 3.1874 -0.000002 -0.000147 -0.000254 0.151216 2p 3p 4p 3d 4d ORB.ENERGY -118.531082 -20.374264 -2.330069 ORB.ENERGY -13.363420 -0.335984 0.122981 0.382314 1.068566 0.356139 1.533028 0.018416 0.169459 1.311048 0.150821 2.951405 <1/R> 10.322528 3.589665 1.253042 <1/R> 3.420148 0.892660 <1/R**2> 144.473329 27.350491 4.501777 <1/R**2> 14.708093 1.519603 <1/R**3> 3089.985637 542.141531 79.271902 <1/R**3> 83.143427 6.506021 2P 58.8127 -0.000956 0.011820 0.007233 3D 25.6291 0.012542 0.003306 2P 23.0155 0.848032 -0.497355 -0.219932 3D 14.3366 0.417949 0.122300 3P 48.5886 -0.011945 0.038274 0.022796 3D 7.0434 0.282174 0.259777 3P 19.0380 0.219542 -0.111306 -0.031602 3D 4.7075 0.007467 -0.458744 3P 10.9139 0.006054 0.652935 0.231305 4D 11.1238 0.367116 0.080472 3P 8.3975 -0.001285 0.482199 0.357808 4D 3.3993 0.000776 -0.450081 4P 39.0467 -0.026699 0.050845 0.029584 4D 2.0532 -0.000099 -0.331187 4P 5.9151 0.000060 0.011737 -0.542403 4D 1.2286 0.000030 -0.115963 4P 3.9120 -0.000073 0.000059 -0.579630 4P 2.5168 0.000001 0.000348 -0.103448 52 SILVER, Z=47 [Kr]4d(10)5s(1) 2S TOTAL ENERGY KINETIC ENERGY POTENTIAL ENERGY VIRIAL RATIO -5197.698452 5197.698391 -10395.39684 -2.000000012 RHOat0 = 457506.91 Kato cusp = 2.000809 1s 2s 3s 4s 5s ORB.ENERGY -913.835587-134.878402 -25.917812 -4.001481 -0.219972 0.032386 0.140268 0.378839 0.949403 3.655961 0.001403 0.023127 0.163895 1.020639 15.577450 <1/R> 46.479064 10.597352 3.787881 1.427064 0.344268 <1/R**2> 4336.204776 456.400145 87.852441 15.794289 0.782627 1S 47.8514 0.962576 0.309871 -0.134351 0.055923 0.011744 2S 40.9787 0.043178 0.228566 -0.118518 0.051198 0.010877 2S 22.0035 -0.001792 -1.017441 0.533350 -0.230754 -0.048947 3S 59.2334 0.004598 0.000077 -0.000484 0.000190 0.000002 3S 14.2658 -0.000095 -0.229517 0.240470 -0.109861 -0.017119 3S 9.8321 -0.000064 0.207153 -1.582931 0.833102 0.170582 4S 26.8874 0.000892 -0.105288 0.128920 -0.065026 -0.014950 4S 6.1462 -0.000005 -0.001975 -0.011704 -0.694923 -0.200263 4S 4.1628 0.000005 0.000556 0.000035 -0.526878 -0.085225 5S 12.0237 0.000047 -0.097011 0.272133 -0.057381 0.000512 5S 2.6653 -0.000002 -0.000103 -0.000238 -0.015230 0.266367 5S 1.6001 0.000000 0.000045 0.000089 0.001617 0.554588 5S 0.9964 0.000000 -0.000015 -0.000027 -0.000589 0.343864 2p 3p 4p 3d 4d ORB.ENERGY -125.181574 -21.945422 -2.676802 ORB.ENERGY -14.678189 -0.537384 0.120088 0.371418 1.023203 0.344428 1.369800 0.017555 0.159896 1.199843 0.140869 2.291413 <1/R> 10.568378 3.696050 1.310063 <1/R> 3.531194 0.981689 <1/R**2> 151.392127 28.964882 4.921961 <1/R**2> 15.654430 1.809902 <1/R**3> 3312.961384 588.488911 89.227741 <1/R**3> 91.081757 8.136570 2P 59.6755 -0.000486 0.012015 0.007326 3D 26.5320 0.011443 0.003198 2P 23.4442 0.852285 -0.504748 -0.225437 3D 14.8584 0.408967 0.127221 3P 49.2846 -0.010777 0.038779 0.023026 3D 7.4089 0.293527 0.292865 3P 19.4073 0.212194 -0.108002 -0.031813 3D 5.0317 0.010359 -0.473484 3P 11.1133 0.005206 0.693682 0.248680 4D 11.5827 0.360675 0.081591 3P 8.5884 -0.001057 0.442503 0.362284 4D 3.6742 0.000592 -0.461096 4P 39.6983 -0.025296 0.050594 0.029300 4D 2.3057 -0.000043 -0.323613 4P 6.1921 0.000004 0.011693 -0.544134 4D 1.4594 0.000013 -0.089292 4P 4.0980 -0.000056 0.000268 -0.593807 4P 2.6664 -0.000002 0.000287 -0.097203 53 CADMIUM, Z=48 [Kr]4d(10)5s(2) 1S TOTAL ENERGY KINETIC ENERGY POTENTIAL ENERGY VIRIAL RATIO -5465.133119 5465.133066 -10930.26618 -2.000000010 RHOat0 = 487877.14 Kato cusp = 2.000792 1s 2s 3s 4s 5s ORB.ENERGY -955.315341-142.006812 -27.708607 -4.450517 -0.264844 0.031703 0.137128 0.368910 0.914133 3.237216 0.001345 0.022100 0.155390 0.945138 12.166505 <1/R> 47.477627 10.841708 3.893205 1.484941 0.390406 <1/R**2> 4524.234370 477.582300 92.811103 17.160652 1.070592 1S 48.8593 -0.963076 0.310527 -0.135316 0.057161 0.013586 2S 41.8698 -0.042646 0.228857 -0.119308 0.052306 0.012564 2S 22.4790 0.001795 -1.019867 0.537403 -0.235995 -0.056626 3S 60.4880 -0.004491 0.000076 -0.000469 0.000199 0.000016 3S 14.3001 0.000057 -0.259887 0.288963 -0.139049 -0.027410 3S 10.1202 0.000109 0.254786 -1.653006 0.889261 0.209002 4S 27.5563 -0.000878 -0.103810 0.128363 -0.065501 -0.016811 4S 6.4013 0.000007 -0.002567 -0.011693 -0.685578 -0.225422 4S 4.3771 -0.000006 0.000722 -0.000097 -0.544565 -0.106966 5S 12.3302 -0.000072 -0.114971 0.296330 -0.068777 -0.003003 5S 2.8247 0.000002 -0.000139 -0.000218 -0.014236 0.305107 5S 1.7468 -0.000001 0.000062 0.000081 0.001843 0.559228 5S 1.0996 0.000000 -0.000020 -0.000026 -0.000446 0.299847 2p 3p 4p 3d 4d ORB.ENERGY -132.047005 -23.597219 -3.053486 ORB.ENERGY -16.071957 -0.763640 0.117327 0.361119 0.980384 0.333489 1.252086 0.016753 0.151114 1.099649 0.131895 1.884727 <1/R> 10.814311 3.802547 1.368985 <1/R> 3.642018 1.064243 <1/R**2> 158.474708 30.626741 5.375469 <1/R**2> 16.628547 2.105655 <1/R**3> 3546.474693 637.431377 100.266914 <1/R**3> 99.496539 9.903393 2P 61.2693 -0.003491 0.012056 0.007329 3D 27.1187 0.011362 0.003372 2P 24.3867 0.846774 -0.487592 -0.220421 3D 15.2353 0.415382 0.134092 3P 51.0214 -0.017899 0.037082 0.022058 3D 7.5671 0.273191 0.410853 3P 20.1418 0.233029 -0.129977 -0.042937 3D 5.7574 0.008574 -0.530026 3P 11.4415 0.006386 0.692790 0.248783 4D 11.8823 0.374807 0.080051 3P 8.8868 -0.001657 0.447228 0.381672 4D 4.0763 0.001446 -0.492902 4P 41.2731 -0.031025 0.047556 0.027784 4D 2.6003 -0.000168 -0.337277 4P 6.4430 0.000083 0.012624 -0.547540 4D 1.6781 0.000035 -0.079483 4P 4.2737 -0.000088 0.000261 -0.608051 4P 2.7729 0.000006 0.000230 -0.084838 53 INDIUM, Z=49 [Kr]4d(10)5s(2)5p(1) 2P TOTAL ENERGY KINETIC ENERGY POTENTIAL ENERGY VIRIAL RATIO -5740.169136 5740.169085 -11480.33822 -2.000000009 RHOat0 = 519574.86 Kato cusp = 2.000773 1s 2s 3s 4s 5s ORB.ENERGY -997.800440-149.395427 -29.624647 -4.976682 -0.372649 0.031048 0.134125 0.359491 0.881300 2.844453 0.001290 0.021140 0.147532 0.877587 9.304171 <1/R> 48.476204 11.086132 3.998535 1.543153 0.444787 <1/R**2> 4716.256388 499.249788 97.904761 18.591183 1.468225 1S 49.8562 -0.963874 0.311262 -0.136287 0.058380 0.015733 2S 42.7396 -0.041635 0.232797 -0.121521 0.054098 0.014736 2S 23.3252 0.001644 -0.998250 0.526341 -0.234633 -0.063871 3S 61.5834 -0.004461 0.000146 -0.000472 0.000173 0.000019 3S 15.4101 -0.000167 -0.246350 0.292647 -0.136020 -0.032213 3S 10.5039 0.000414 0.211167 -1.611645 0.868222 0.234704 4S 28.3599 -0.000714 -0.116182 0.130254 -0.067856 -0.019619 4S 6.6346 0.000008 -0.002366 -0.014751 -0.672160 -0.251912 4S 4.5945 -0.000008 0.000716 0.000660 -0.559666 -0.133245 5S 12.8800 -0.000229 -0.100060 0.265628 -0.043432 0.002168 5S 2.9947 0.000003 -0.000144 -0.000375 -0.013547 0.343640 5S 1.9172 -0.000002 0.000067 0.000169 0.001819 0.566475 5S 1.2425 0.000000 -0.000021 -0.000051 -0.000457 0.246558 2p 3p 4p 5p ORB.ENERGY -139.171910 -25.374265 -3.507196 -0.197279 0.114689 0.351365 0.939852 3.777242 0.016005 0.143028 1.008733 16.634893 <1/R> 11.060332 3.909187 1.429675 0.331864 <1/R**2> 165.721288 32.336681 5.862263 0.313803 <1/R**3> 3790.740322 689.033986 112.429693 4.457480 2P 50.3601 0.069930 -0.000716 0.020255 -0.004135 2P 19.8835 0.714310 0.656646 -0.471830 0.094945 3P 42.1272 0.149803 -0.017882 0.064433 -0.013104 3P 12.3717 0.001067 -0.901074 0.706386 -0.141370 3P 8.9588 0.000149 -0.451270 0.168541 -0.039221 4P 34.7384 0.105796 -0.041099 0.082715 -0.016775 4P 6.0595 -0.000141 -0.005543 -0.679925 0.174014 4P 4.0228 -0.000010 -0.000663 -0.485366 0.073620 5P 18.7753 0.006026 0.130590 -0.191612 0.038641 5P 2.5200 -0.000005 0.000011 -0.015790 -0.269992 5P 1.5365 0.000002 -0.000003 0.001286 -0.555145 5P 0.9534 0.000000 0.000004 -0.000517 -0.333057 3d 4d ORB.ENERGY -17.589547 -1.063118 0.323243 1.156916 0.123768 1.590773 <1/R> 3.752678 1.144702 <1/R**2> 17.630750 2.416159 <1/R**3> 108.403669 11.856480 3D 27.9290 0.010541 -0.003594 3D 15.7710 0.402123 -0.103601 3D 8.4278 0.174209 -1.002117 3D 7.3906 0.135450 0.859764 4D 12.3645 0.357445 0.037696 4D 4.7206 0.002120 0.529715 4D 3.0048 -0.000091 0.396615 4D 1.9243 0.000007 0.082009 55 TIN, Z=50 [Kr]4d(10)5s(2)5p(2) 3P TOTAL ENERGY KINETIC ENERGY POTENTIAL ENERGY VIRIAL RATIO -6022.931678 6022.931640 -12045.86332 -2.000000006 RHOat0 = 552621.73 Kato cusp = 2.000769 1s 2s 3s 4s 5s ORB.ENERGY 1041.223339-156.977572 -31.598969 -5.512489 -0.476426 0.030419 0.131250 0.350534 0.850435 2.585885 0.001238 0.020241 0.140251 0.816477 7.646049 <1/R> 49.474791 11.330667 4.104012 1.602228 0.490494 <1/R**2> 4912.272590 521.406227 103.140624 20.102124 1.851116 1S 50.8848 -0.963742 0.311679 -0.137098 0.059535 0.017407 2S 43.6518 -0.042158 0.232593 -0.122055 0.055090 0.016260 2S 23.7600 0.001971 -1.003187 0.531834 -0.240399 -0.070946 3S 63.1844 -0.004214 0.000149 -0.000468 0.000181 0.000038 3S 15.3000 0.000076 -0.281509 0.349803 -0.169197 -0.046567 3S 10.7843 0.000092 0.270107 -1.701531 0.933273 0.277739 4S 29.0062 -0.000941 -0.113792 0.130124 -0.068648 -0.021206 4S 6.9275 0.000008 -0.003118 -0.014337 -0.648826 -0.265073 4S 4.8462 -0.000007 0.000912 0.000313 -0.591938 -0.165573 5S 13.1566 -0.000064 -0.122197 0.299228 -0.057389 -0.003124 5S 3.1710 0.000003 -0.000182 -0.000288 -0.014377 0.371340 5S 2.0784 -0.000002 0.000086 0.000144 0.002015 0.562270 5S 1.3745 0.000000 -0.000027 -0.000039 -0.000545 0.222868 2p 3p 4p 5p ORB.ENERGY -146.489258 -27.209033 -3.969043 -0.265035 0.112165 0.342112 0.902128 3.248093 0.015304 0.135565 0.927899 12.191397 <1/R> 11.306439 4.015986 1.491373 0.386575 <1/R**2> 173.132173 34.095123 6.378493 0.445571 <1/R**3> 4046.070155 743.401042 125.701866 6.832151 2P 52.0165 0.065285 -0.000395 0.018150 -0.004624 2P 20.4432 0.731458 0.646815 -0.454590 0.110016 3P 43.4868 0.140962 -0.015665 0.058174 -0.014678 3P 12.6049 0.000357 -0.902956 0.699907 -0.168847 3P 9.1725 0.000268 -0.432953 0.171411 -0.045190 4P 35.8464 0.100039 -0.037195 0.075210 -0.018836 4P 6.3115 -0.000171 -0.005180 -0.672221 0.203400 4P 4.2560 -0.000002 -0.000768 -0.498300 0.094435 5P 19.3198 0.006952 0.120041 -0.178466 0.044257 5P 2.7011 -0.000007 0.000042 -0.015496 -0.313546 5P 1.7056 0.000004 -0.000013 0.001276 -0.561331 5P 1.0938 -0.000001 0.000008 -0.000511 -0.273972 3d 4d ORB.ENERGY -19.163348 -1.369034 0.313622 1.080402 0.116380 1.377097 <1/R> 3.863205 1.221482 <1/R**2> 18.661202 2.733849 <1/R**3> 117.818962 13.957697 3D 28.8714 0.009551 -0.003436 3D 16.3132 0.391196 -0.098746 3D 8.8904 0.185799 -0.973948 3D 7.6656 0.143279 0.796256 4D 12.8390 0.347738 0.055998 4D 4.9306 0.002084 0.548357 4D 3.1899 -0.000128 0.387795 4D 2.0484 0.000005 0.061893 56 ANTIMONY, Z=51 [Kr]4d(10)5s(2)5p(3) 4S TOTAL ENERGY KINETIC ENERGY POTENTIAL ENERGY VIRIAL RATIO -6313.485304 6313.485364 -12626.97067 -1.999999990 RHOat0 = 587044.44 Kato cusp = 2.000752 1s 2s 3s 4s 5s ORB.ENERGY 1085.589032-164.757946 -33.636206 -6.063172 -0.581765 0.029816 0.128494 0.342004 0.821515 2.390153 0.001189 0.019398 0.133489 0.761324 6.506819 <1/R> 50.473390 11.575314 4.209629 1.661857 0.532141 <1/R**2> 5112.280230 544.052180 108.518628 21.687379 2.237688 1S 51.8877 -0.964330 0.312314 -0.137982 0.060711 -0.018852 2S 44.5213 -0.041502 0.235156 -0.123689 0.056632 -0.017743 2S 24.4600 0.001952 -0.992428 0.527160 -0.241679 0.075737 3S 64.3876 -0.004143 0.000160 -0.000461 0.000161 -0.000046 3S 16.0100 -0.000017 -0.280646 0.361794 -0.173010 0.052605 3S 11.1348 0.000222 0.256053 -1.690278 0.932230 -0.298252 4S 29.7459 -0.000889 -0.119544 0.130614 -0.070282 0.022826 4S 7.1903 0.000009 -0.003210 -0.016561 -0.626505 0.272024 4S 5.0920 -0.000009 0.000969 0.000808 -0.617304 0.195900 5S 13.6191 -0.000129 -0.117797 0.285046 -0.041765 -0.000107 5S 3.3489 0.000003 -0.000192 -0.000364 -0.015234 -0.393283 5S 2.2326 -0.000002 0.000092 0.000200 0.002101 -0.556743 5S 1.5001 0.000000 -0.000028 -0.000052 -0.000613 -0.209339 2p 3p 4p 5p ORB.ENERGY -154.003778 -29.106134 -4.444706 -0.334705 0.109749 0.333323 0.867077 2.901067 0.014649 0.128664 0.855986 9.667023 <1/R> 11.552631 4.122931 1.553756 0.433785 <1/R**2> 180.707339 35.902001 6.922127 0.576437 <1/R**3> 4312.681007 800.596117 140.076276 9.345140 2P 53.7047 0.061335 -0.000059 0.016559 -0.005130 2P 20.9836 0.744974 0.638631 -0.443368 0.123457 3P 44.8533 0.133912 -0.013587 0.053525 -0.016292 3P 12.8322 0.000023 -0.911119 0.703768 -0.196548 3P 9.3659 0.000314 -0.411288 0.168629 -0.045694 4P 36.9427 0.095844 -0.033699 0.069735 -0.020924 4P 6.5539 -0.000192 -0.004469 -0.667082 0.224069 4P 4.4870 0.000004 -0.000920 -0.508060 0.114248 5P 19.8592 0.007501 0.110887 -0.168885 0.050016 5P 2.8844 -0.000009 0.000082 -0.015231 -0.345604 5P 1.8640 0.000005 -0.000032 0.001432 -0.560641 5P 1.2205 -0.000001 0.000012 -0.000380 -0.239545 3d 4d ORB.ENERGY -20.798064 -1.687854 0.304568 1.016399 0.109644 1.212421 <1/R> 3.973620 1.295656 <1/R**2> 19.719955 3.060008 <1/R**3> 127.755391 16.216641 3D 18.7549 0.178452 0.009818 3D 11.7256 0.720283 -0.753495 3D 8.1288 0.234244 0.146216 4D 25.4647 -0.018179 0.008944 4D 14.9735 -0.066416 0.284152 4D 5.6954 0.001380 0.515789 4D 3.7082 0.000355 0.474863 4D 2.3636 -0.000101 0.089348 57 TELLURIUM, Z=52 [Kr]4d(10)5s(2)5p(4) 3P TOTAL ENERGY KINETIC ENERGY POTENTIAL ENERGY VIRIAL RATIO -6611.784043 6611.784050 -13223.56809 -1.999999999 RHOat0 = 622874.99 Kato cusp = 2.000737 1s 2s 3s 4s 5s ORB.ENERGY 1130.916996-172.755400 -35.754883 -6.647011 -0.700555 0.029236 0.125850 0.333871 0.794422 2.227963 0.001143 0.018606 0.127199 0.711487 5.637959 <1/R> 51.472008 11.820079 4.315393 1.721886 0.572717 <1/R**2> 5316.282203 567.189131 114.039411 23.344190 2.651395 1S 52.8991 -0.964664 0.312852 -0.138803 0.061845 0.020204 2S 45.4465 -0.041115 0.233815 -0.123500 0.057243 0.018858 2S 24.8600 0.001902 -0.997672 0.532103 -0.246978 -0.081399 3S 65.6488 -0.004049 0.000167 -0.000437 0.000163 0.000055 3S 16.0400 -0.000139 -0.310341 0.420965 -0.210337 -0.069302 3S 11.4242 0.000378 0.304298 -1.778781 1.000308 0.339745 4S 30.4485 -0.000844 -0.114638 0.128010 -0.069568 -0.023624 4S 7.4618 0.000011 -0.003957 -0.016045 -0.610764 -0.280046 4S 5.3315 -0.000011 0.001178 0.000516 -0.641036 -0.223822 5S 13.9235 -0.000205 -0.135154 0.316904 -0.058386 -0.006221 5S 3.4919 0.000004 -0.000228 -0.000262 -0.015384 0.433791 5S 2.3444 -0.000002 0.000111 0.000169 0.002097 0.549980 5S 1.5918 0.000000 -0.000034 -0.000040 -0.000673 0.179374 2p 3p 4p 5p ORB.ENERGY -161.734370 -31.084040 -4.952561 -0.359827 0.107434 0.324966 0.834979 2.691328 0.014034 0.122270 0.793022 8.338314 <1/R> 11.798907 4.229998 1.615914 0.471710 <1/R**2> 188.446948 37.757092 7.485997 0.701608 <1/R**3> 4590.820851 860.684837 155.430526 11.936268 2P 55.4092 0.057722 0.000214 0.015790 -0.005407 2P 21.5212 0.757303 0.631491 -0.440349 0.133015 3P 46.2296 0.127432 -0.011784 0.051263 -0.017209 3P 13.0584 -0.000208 -0.921065 0.723399 -0.219879 3P 9.5469 0.000342 -0.388965 0.154219 -0.043211 4P 38.0429 0.092022 -0.030576 0.067070 -0.022171 4P 6.7573 -0.000210 -0.003564 -0.671899 0.243368 4P 4.6933 0.000011 -0.001050 -0.504924 0.126850 5P 20.4079 0.007976 0.102147 -0.164779 0.053565 5P 3.0444 -0.000009 0.000121 -0.014301 -0.394122 5P 1.9579 0.000005 -0.000035 0.000655 -0.547374 5P 1.2735 -0.000001 0.000018 -0.000455 -0.215262 3d 4d ORB.ENERGY -22.512343 -2.038281 0.296029 0.961176 0.103481 1.079909 <1/R> 4.083956 1.368189 <1/R**2> 20.807251 3.396734 <1/R**3> 138.230493 18.648071 3D 19.1502 0.189945 0.004940 3D 11.9116 0.696808 -0.781454 3D 8.2893 0.217717 0.182028 4D 26.1132 -0.017243 0.008693 4D 15.2954 -0.037499 0.280698 4D 5.8285 0.000343 0.536227 4D 3.8606 0.000478 0.456122 4D 2.4677 -0.000134 0.070461 58 IODINE, Z=53 [Kr]4d(10)5s(2)5p(5) 2P TOTAL ENERGY KINETIC ENERGY POTENTIAL ENERGY VIRIAL RATIO -6917.980881 6917.980928 -13835.96181 -1.999999993 RHOat0 = 660139.50 Kato cusp = 2.000727 1s 2s 3s 4s 5s ORB.ENERGY 1177.186285-180.949210 -37.934455 -7.244349 -0.821109 0.028678 0.123312 0.326110 0.769050 2.094420 0.001100 0.017861 0.121338 0.666420 4.971697 <1/R> 52.470639 12.064949 4.421281 1.782144 0.611070 <1/R**2> 5524.278168 590.816463 119.702508 25.068477 3.073379 1S 53.9232 -0.964645 0.313262 0.139548 0.062924 0.021403 2S 46.3778 -0.041350 0.233029 0.123356 0.057894 0.019834 2S 25.3200 0.002077 -0.998597 -0.533745 -0.250833 -0.086007 3S 67.1360 -0.003875 0.000169 0.000411 0.000140 0.000065 3S 16.5300 -0.000063 -0.304908 -0.436540 -0.219917 -0.078592 3S 11.7430 0.000273 0.292959 1.788202 1.016648 0.365055 4S 31.1982 -0.000950 -0.111008 -0.124327 -0.068867 -0.024011 4S 7.7564 0.000011 -0.003955 0.017184 -0.581290 -0.275646 4S 5.5959 -0.000010 0.001165 -0.000621 -0.675335 -0.261359 5S 14.3135 -0.000153 -0.130049 -0.315258 -0.051735 -0.006855 5S 3.6876 0.000004 -0.000215 0.000244 -0.017394 0.442124 5S 2.5058 -0.000002 0.000101 -0.000177 0.002308 0.549606 5S 1.7111 0.000000 -0.000030 0.000037 -0.000779 0.178244 2p 3p 4p 5p ORB.ENERGY -169.660337 -33.122299 -5.473347 -0.403173 0.105213 0.317010 0.805271 2.501704 0.013457 0.116335 0.737040 7.200318 <1/R> 12.045262 4.337185 1.678107 0.510301 <1/R**2> 196.350971 39.660476 8.071898 0.837936 <1/R**3> 4880.731149 923.737857 171.835965 14.871083 2P 57.1079 0.053730 0.000290 0.014308 -0.005622 2P 22.0921 0.773329 0.624253 -0.427468 0.140976 3P 47.6375 0.119094 -0.010507 0.046630 -0.017855 3P 13.2707 -0.000909 -0.932085 0.726136 -0.243155 3P 9.7063 0.000538 -0.363922 0.148233 -0.038653 4P 39.2034 0.086139 -0.027814 0.061235 -0.022967 4P 6.9871 -0.000264 -0.002337 -0.671132 0.255316 4P 4.9206 0.000031 -0.001284 -0.509596 0.147401 5P 20.9853 0.008997 0.092541 -0.153148 0.056485 5P 3.2522 -0.000013 0.000175 -0.014932 -0.410935 5P 2.1021 0.000008 -0.000040 -0.000020 -0.543892 5P 1.3652 -0.000002 0.000025 -0.000577 -0.210766 3d 4d ORB.ENERGY -24.285681 -2.401195 0.287964 0.913033 0.097830 0.971471 <1/R> 4.194206 1.439107 <1/R**2> 21.922969 3.742982 <1/R**3> 149.256705 21.250066 3D 19.5616 0.206457 -0.004338 3D 12.0593 0.645959 -0.795614 3D 8.4937 0.205748 0.222659 4D 26.9243 -0.015706 0.008081 4D 15.6155 0.009349 0.263784 4D 5.9399 0.000011 0.566249 4D 3.9812 0.000439 0.427834 4D 2.5304 -0.000133 0.052510 58 XENON, Z=54 [Kr]4d(10)5s(2)5p(6) 1S TOTAL ENERGY KINETIC ENERGY POTENTIAL ENERGY VIRIAL RATIO -7232.138349 7232.138386 -14464.27673 -1.999999995 RHOat0 = 698865.13 Kato cusp = 2.000711 1s 2s 3s 4s 5s ORB.ENERGY 1224.397767-189.340111 -40.175652 -7.856291 -0.944407 0.028141 0.120873 0.318696 0.745267 1.980955 0.001059 0.017160 0.115870 0.625571 4.440087 <1/R> 53.469284 12.309921 4.527285 1.842538 0.647891 <1/R**2> 5736.266145 614.934856 125.507901 26.858025 3.506821 1S 54.9179 -0.965401 0.313912 -0.140382 0.064020 -0.022510 2S 47.2500 -0.040350 0.236118 -0.125401 0.059550 -0.021077 2S 26.0942 0.001890 -0.985333 0.528161 -0.251138 0.088978 3S 68.1771 -0.003868 0.000229 -0.000435 0.000152 -0.000081 3S 16.8296 -0.000263 -0.346825 0.494492 -0.252274 0.095199 3S 12.0759 0.000547 0.345786 -1.855445 1.063559 -0.398492 4S 31.9030 -0.000791 -0.120941 0.128637 -0.071737 0.025623 4S 8.0145 0.000014 -0.005057 -0.017980 -0.563072 0.274471 4S 5.8396 -0.000013 0.001528 0.000792 -0.697466 0.291110 5S 14.7123 -0.000286 -0.151508 0.333907 -0.058009 0.011171 5S 3.8555 0.000005 -0.000281 -0.000228 -0.018353 -0.463123 5S 2.6343 -0.000003 0.000134 0.000191 0.002292 -0.545266 5S 1.8124 0.000001 -0.000040 -0.000037 -0.000834 -0.167779 2p 3p 4p 5p ORB.ENERGY -177.782438 -35.221651 -6.008328 -0.457283 0.103082 0.309425 0.777023 2.337950 0.012915 0.110816 0.685527 6.276430 <1/R> 12.291694 4.444510 1.741492 0.547155 <1/R**2> 204.419530 41.612611 8.690096 0.970729 <1/R**3> 5182.670677 989.845535 189.572708 17.825267 2P 58.7712 0.051242 0.000264 0.013769 -0.005879 2P 22.6065 0.781070 0.622357 -0.426955 0.149040 3P 48.9702 0.114910 -0.009861 0.045088 -0.018716 3P 13.4997 -0.000731 -0.952677 0.748434 -0.266839 3P 9.8328 0.000458 -0.337900 0.132850 -0.031096 4P 40.2591 0.083993 -0.026340 0.059406 -0.024100 4P 7.1841 -0.000265 -0.000384 -0.679569 0.267374 4P 5.1284 0.000034 -0.001665 -0.503653 0.161460 5P 21.5330 0.009061 0.087491 -0.149635 0.059721 5P 3.4469 -0.000014 0.000240 -0.014193 -0.428353 5P 2.2384 0.000006 -0.000083 0.000528 -0.542284 5P 1.4588 -0.000002 0.000026 -0.000221 -0.201667 3d 4d ORB.ENERGY -26.118859 -2.777871 0.280333 0.870451 0.092633 0.880863 <1/R> 4.304379 1.508735 <1/R**2> 23.067118 4.099141 <1/R**3> 160.847940 24.028996 3D 19.9787 0.220185 -0.013758 3D 12.2129 0.603140 -0.804573 3D 8.6994 0.194682 0.260624 4D 27.7398 -0.014369 0.007490 4D 15.9410 0.049865 0.244109 4D 6.0580 -0.000300 0.597018 4D 4.0990 0.000418 0.395554 4D 2.5857 -0.000133 0.039786