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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
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