Pu RHFS NUMBER OF ITERATIONS 350 PRECISON OF ENERGIES 5.00E-07 WAVEFUNCTION 1.00E-06 POTENTIAL 1.00E-06 INTEGRATION WITH 971 POINTS STARTING AT 0.0094/94 AND INCREMENT 0.0130 ORBITAL OCCUPATION TRIAL ENERGIES 1S 1.000 -2.2090000E+03 1S 1.000 -2.2090000E+03 2S 1.000 -5.5225000E+02 2S 1.000 -5.5225000E+02 2P* 1.000 -5.5225000E+02 2P* 1.000 -5.5225000E+02 2P 2.000 -5.5225000E+02 2P 2.000 -5.5225000E+02 3S 1.000 -2.4544444E+02 3S 1.000 -2.4544444E+02 3P* 1.000 -2.4544444E+02 3P* 1.000 -2.4544444E+02 3P 2.000 -2.4544444E+02 3P 2.000 -2.4544444E+02 3D* 2.000 -2.4544444E+02 3D* 2.000 -2.4544444E+02 3D 3.000 -2.4544444E+02 3D 3.000 -2.4544444E+02 4S 1.000 -1.3806250E+02 4S 1.000 -1.3806250E+02 4P* 1.000 -1.3806250E+02 4P* 1.000 -1.3806250E+02 4P 2.000 -1.3806250E+02 4P 2.000 -1.3806250E+02 4D* 2.000 -1.3806250E+02 4D* 2.000 -1.3806250E+02 4D 3.000 -1.3806250E+02 4D 3.000 -1.3806250E+02 5S 1.000 -8.8360000E+01 5S 1.000 -8.8360000E+01 5P* 1.000 -8.8360000E+01 5P* 1.000 -8.8360000E+01 5P 2.000 -8.8360000E+01 5P 2.000 -8.8360000E+01 4F* 3.000 -1.3806250E+02 4F* 3.000 -1.3806250E+02 4F 4.000 -1.3806250E+02 4F 4.000 -1.3806250E+02 5D* 2.000 -8.8360000E+01 5D* 2.000 -8.8360000E+01 5D 3.000 -8.8360000E+01 5D 3.000 -8.8360000E+01 6S 1.000 -6.1361111E+01 6S 1.000 -6.1361111E+01 6P* 1.000 -6.1361111E+01 6P* 1.000 -6.1361111E+01 6P 2.000 -6.1361111E+01 6P 2.000 -6.1361111E+01 5F* 3.000 -8.8360000E+01 N 5F* 0.000 -8.8360000E+01 N 5F 2.000 -8.8360000E+01 N 5F 0.000 -8.8360000E+01 N 6D* 1.000 -6.1361111E+01 N 6D* 0.000 -6.1361111E+01 N 7S 1.000 -4.5081633E+01 N 7S 1.000 -4.5081633E+01 N A RELATIVE ENERGY PRESSION OF 1.00E-08 IS USED IN 50 ATTEMPTS IEX= 19 ICUT= 1 IPRAT= 0 THE PRATT SCHEME IS USED 927 RADIAL MESH POINTS REACH UP TO 16.1666190262708 A.U. Pu RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 7.51E-01 3.329557E+00 -5.303582E-01 -3.028559E-01 1.04E+00 -1.00E+00 0.000000E+00 1.000502E+00 1S -9020.09275 -9020.09275 2S -1715.57364 -1715.57364 2P* -1662.29659 -1662.29659 2P -1343.91869 -1343.91869 3S -441.94775 -441.94775 3P* -416.35959 -416.35959 3P -342.14250 -342.14250 3D* -300.45286 -300.45286 3D -285.35128 -285.35128 4S -117.47132 -117.47132 4P* -105.55818 -105.55818 4P -85.49324 -85.49324 4D* -66.18479 -66.18479 4D -62.42088 -62.42088 5S -27.11929 -27.11929 5P* -22.26602 -22.26602 5P -17.26204 -17.26204 4F* -36.79341 -36.79341 4F -35.76303 -35.76303 5D* -10.00884 -10.00884 5D -9.24348 -9.24348 6S -4.66512 -4.66512 6P* -3.18286 -3.18286 6P -2.31011 -2.31011 5F* -1.36517 -1.36517 5F -1.26040 -1.26040 6D* -0.64699 -0.64699 7S -0.66888 -0.66888 2 350 2 3.84E-01 3.693051E+00 -3.780795E-01 -2.732158E-01 6.25E-01 1.19E-01 8.347260E-01 7.156381E-01 1S -9000.59704 -9000.59701 2S -1703.47637 -1703.47493 2P* -1648.09052 -1648.08963 2P -1331.41229 -1331.41080 3S -435.03775 -435.02349 3P* -408.91504 -408.90236 3P -335.36736 -335.35194 3D* -293.30297 -293.29144 3D -278.42855 -278.41623 4S -113.51361 -113.50437 4P* -101.47666 -101.46690 4P -81.86783 -81.85950 4D* -62.51453 -62.50477 4D -58.88278 -58.87309 5S -25.49016 -25.44049 5P* -20.67479 -20.62187 5P -15.89457 -15.83095 4F* -33.24840 -33.23408 4F -32.27428 -32.25992 5D* -8.79218 -8.72284 5D -8.07976 -8.00861 6S -4.05707 -3.99337 6P* -2.64446 -2.58725 6P -1.86676 -1.81886 5F* -0.62041 -0.55353 5F -0.53887 -0.47301 6D* -0.38471 -0.35918 7S -0.49760 -0.48322 3 350 3 1.40E-01 3.789963E+00 -3.022593E-01 -2.651281E-01 4.70E-01 3.68E-02 6.414466E-01 6.046757E-01 1S -8978.66796 -8978.66802 2S -1693.40079 -1693.39879 2P* -1634.71399 -1634.71285 2P -1320.64584 -1320.64375 3S -430.98264 -430.95950 3P* -404.19047 -404.16989 3P -331.31693 -331.29184 3D* -289.21133 -289.19262 3D -274.56384 -274.54386 4S -111.57832 -111.56304 4P* -99.38978 -99.37373 4P -80.10720 -80.09372 4D* -60.79248 -60.77666 4D -57.25579 -57.24014 5S -24.95838 -24.87743 5P* -20.14011 -20.05303 5P -15.47126 -15.36490 4F* -31.74431 -31.72099 4F -30.80240 -30.77902 5D* -8.44456 -8.32651 5D -7.75466 -7.63301 6S -3.88266 -3.76406 6P* -2.48094 -2.37210 6P -1.72519 -1.62985 5F* -0.44585 -0.32555 5F -0.36963 -0.25080 6D* -0.27800 -0.21596 7S -0.40008 -0.35505 4 350 4 4.16E-02 2.257567E+00 -9.670246E-01 -9.283774E-01 3.14E-01 -1.64E-02 1.942571E-01 2.106120E-01 1S -8972.11741 -8972.11753 2S -1690.10801 -1690.10570 2P* -1630.42139 -1630.42012 2P -1317.14094 -1317.13853 3S -429.89392 -429.86603 3P* -402.89366 -402.86884 3P -330.23756 -330.20723 3D* -288.06965 -288.04708 3D -273.50611 -273.48199 4S -111.14488 -111.12614 4P* -98.91242 -98.89278 4P -79.72968 -79.71346 4D* -60.42130 -60.40226 4D -56.91582 -56.89707 5S -24.97037 -24.87397 5P* -20.14804 -20.04378 5P -15.49841 -15.36960 4F* -31.47084 -31.44275 4F -30.53851 -30.51036 5D* -8.47818 -8.33354 5D -7.78992 -7.64038 6S -3.88379 -3.72757 6P* -2.47194 -2.32536 6P -1.70622 -1.57366 5F* -0.46871 -0.31227 5F -0.38979 -0.23446 6D* -0.23534 -0.14822 7S -0.34962 -0.29152 5 350 5 2.17E-02 4.096229E+00 -2.397588E-01 -2.450802E-01 2.40E-01 3.33E-02 5.803132E-01 5.469719E-01 1S -8971.54952 -8971.54968 2S -1689.33608 -1689.33350 2P* -1629.60474 -1629.60335 2P -1316.33987 -1316.33717 3S -429.53794 -429.50404 3P* -402.50131 -402.47125 3P -329.89438 -329.85732 3D* -287.63846 -287.61115 3D -273.09637 -273.06711 4S -110.90863 -110.88434 4P* -98.67265 -98.64733 4P -79.51869 -79.49818 4D* -60.20338 -60.17945 4D -56.70774 -56.68436 5S -24.97145 -24.86053 5P* -20.15042 -20.03049 5P -15.50403 -15.35589 4F* -31.29207 -31.25728 4F -30.36324 -30.32845 5D* -8.48130 -8.31487 5D -7.79169 -7.61954 6S -3.86264 -3.67485 6P* -2.44616 -2.26802 6P -1.67527 -1.51332 5F* -0.45917 -0.27512 5F -0.37877 -0.19594 6D* -0.20387 -0.11263 7S -0.32798 -0.27578 6 350 6 1.16E-02 3.889419E+00 -2.543205E-01 -2.573115E-01 9.03E-02 -5.38E-03 2.185891E-01 2.239644E-01 1S -8971.67388 -8971.67407 2S -1689.31692 -1689.31434 2P* -1629.61652 -1629.61514 2P -1316.32223 -1316.31950 3S -429.48517 -429.44879 3P* -402.44590 -402.41369 3P -329.84614 -329.80632 3D* -287.57092 -287.54171 3D -273.02958 -272.99827 4S -110.87988 -110.85410 4P* -98.64447 -98.61756 4P -79.49836 -79.47672 4D* -60.18113 -60.15577 4D -56.68736 -56.66259 5S -24.99631 -24.87291 5P* -20.17520 -20.04109 5P -15.52667 -15.35890 4F* -31.27139 -31.23415 4F -30.34363 -30.30638 5D* -8.49950 -8.30905 5D -7.80824 -7.61073 6S -3.85961 -3.64804 6P* -2.44388 -2.24860 6P -1.67534 -1.50515 5F* -0.46448 -0.25720 5F -0.38356 -0.17825 6D* -0.20910 -0.11771 7S -0.33376 -0.27962 7 350 7 1.40E-03 4.096229E+00 -2.442746E-01 -2.446166E-01 4.92E-02 1.98E-03 1.186680E-01 1.166893E-01 1S -8971.77951 -8971.77974 2S -1689.33505 -1689.33274 2P* -1629.65507 -1629.65404 2P -1316.34346 -1316.34103 3S -429.47467 -429.43730 3P* -402.43780 -402.40474 3P -329.83755 -329.79664 3D* -287.55767 -287.52775 3D -273.01584 -272.98373 4S -110.87367 -110.84766 4P* -98.63918 -98.61202 4P -79.49340 -79.47174 4D* -60.17573 -60.15025 4D -56.68198 -56.65716 5S -24.99931 -24.87414 5P* -20.17898 -20.04271 5P -15.53176 -15.36071 4F* -31.26529 -31.22756 4F -30.33769 -30.29997 5D* -8.50470 -8.31047 5D -7.81345 -7.61200 6S -3.86001 -3.64779 6P* -2.44416 -2.24961 6P -1.67596 -1.50816 5F* -0.46755 -0.25845 5F -0.38655 -0.17964 6D* -0.21234 -0.12350 7S -0.33812 -0.28511 8 350 8 3.13E-04 1.697828E+00 -2.092157E+00 -2.091503E+00 6.75E-03 -3.78E-04 9.027621E-01 9.031404E-01 1S -8971.78871 -8971.78886 2S -1689.35027 -1689.34780 2P* -1629.67165 -1629.67033 2P -1316.35869 -1316.35604 3S -429.47663 -429.43910 3P* -402.43920 -402.40602 3P -329.83946 -329.79839 3D* -287.55936 -287.52936 3D -273.01715 -272.98497 4S -110.87563 -110.84963 4P* -98.64099 -98.61383 4P -79.49533 -79.47367 4D* -60.17769 -60.15223 4D -56.68386 -56.65905 5S -25.00143 -24.87621 5P* -20.18113 -20.04474 5P -15.53418 -15.36278 4F* -31.26664 -31.22890 4F -30.33907 -30.30133 5D* -8.50718 -8.31241 5D -7.81593 -7.61388 6S -3.86108 -3.64877 6P* -2.44479 -2.25053 6P -1.67612 -1.50903 5F* -0.46912 -0.25970 5F -0.38804 -0.18085 6D* -0.21246 -0.12410 7S -0.33859 -0.28557 9 350 9 2.47E-04 4.096229E+00 -2.446392E-01 -2.446995E-01 3.80E-03 2.37E-04 5.662356E-01 5.659991E-01 1S -8971.78575 -8971.78590 2S -1689.34933 -1689.34690 2P* -1629.66977 -1629.66850 2P -1316.35745 -1316.35485 3S -429.47473 -429.43712 3P* -402.43734 -402.40410 3P -329.83760 -329.79645 3D* -287.55806 -287.52801 3D -273.01580 -272.98357 4S -110.87469 -110.84867 4P* -98.64008 -98.61290 4P -79.49440 -79.47273 4D* -60.17690 -60.15142 4D -56.68306 -56.65824 5S -25.00024 -24.87499 5P* -20.17996 -20.04354 5P -15.53306 -15.36161 4F* -31.26565 -31.22787 4F -30.33809 -30.30031 5D* -8.50617 -8.31133 5D -7.81496 -7.61283 6S -3.86056 -3.64819 6P* -2.44429 -2.25004 6P -1.67566 -1.50866 5F* -0.46843 -0.25898 5F -0.38738 -0.18017 6D* -0.21226 -0.12401 7S -0.33858 -0.28557 10 350 10 1.23E-04 2.777400E+00 -5.442235E-01 -5.442902E-01 6.83E-04 -5.18E-05 5.595060E-01 5.595577E-01 1S -8971.78544 -8971.78559 2S -1689.35143 -1689.34906 2P* -1629.67128 -1629.67003 2P -1316.35932 -1316.35677 3S -429.47477 -429.43712 3P* -402.43732 -402.40404 3P -329.83765 -329.79644 3D* -287.55847 -287.52841 3D -273.01614 -272.98388 4S -110.87503 -110.84900 4P* -98.64041 -98.61322 4P -79.49472 -79.47304 4D* -60.17731 -60.15184 4D -56.68345 -56.65863 5S -25.00021 -24.87494 5P* -20.17994 -20.04348 5P -15.53305 -15.36154 4F* -31.26591 -31.22810 4F -30.33834 -30.30054 5D* -8.50623 -8.31128 5D -7.81503 -7.61279 6S -3.86080 -3.64825 6P* -2.44452 -2.25012 6P -1.67584 -1.50876 5F* -0.46859 -0.25899 5F -0.38754 -0.18018 6D* -0.21236 -0.12409 7S -0.33866 -0.28562 11 350 11 4.85E-05 1.654413E+00 -2.234519E+00 -2.234410E+00 4.88E-04 -4.95E-05 5.673055E-01 5.673551E-01 1S -8971.78464 -8971.78478 2S -1689.35201 -1689.34960 2P* -1629.67152 -1629.67025 2P -1316.35981 -1316.35723 3S -429.47453 -429.43683 3P* -402.43712 -402.40379 3P -329.83745 -329.79619 3D* -287.55853 -287.52843 3D -273.01617 -272.98387 4S -110.87543 -110.84940 4P* -98.64083 -98.61364 4P -79.49511 -79.47344 4D* -60.17777 -60.15229 4D -56.68389 -56.65907 5S -25.00012 -24.87481 5P* -20.17985 -20.04335 5P -15.53297 -15.36137 4F* -31.26622 -31.22839 4F -30.33865 -30.30084 5D* -8.50623 -8.31114 5D -7.81504 -7.61264 6S -3.86105 -3.64825 6P* -2.44472 -2.25015 6P -1.67598 -1.50882 5F* -0.46871 -0.25892 5F -0.38767 -0.18012 6D* -0.21241 -0.12415 7S -0.33869 -0.28566 12 350 12 2.50E-05 1.654413E+00 -2.234478E+00 -2.234422E+00 2.56E-04 -9.93E-06 1.956656E-01 1.956755E-01 1S -8971.78464 -8971.78478 2S -1689.35209 -1689.34968 2P* -1629.67152 -1629.67025 2P -1316.35987 -1316.35728 3S -429.47453 -429.43681 3P* -402.43713 -402.40379 3P -329.83746 -329.79617 3D* -287.55858 -287.52847 3D -273.01622 -272.98390 4S -110.87545 -110.84941 4P* -98.64085 -98.61365 4P -79.49511 -79.47344 4D* -60.17778 -60.15230 4D -56.68390 -56.65908 5S -25.00008 -24.87478 5P* -20.17981 -20.04332 5P -15.53293 -15.36133 4F* -31.26622 -31.22839 4F -30.33866 -30.30083 5D* -8.50619 -8.31109 5D -7.81500 -7.61259 6S -3.86103 -3.64821 6P* -2.44470 -2.25012 6P -1.67596 -1.50880 5F* -0.46868 -0.25887 5F -0.38764 -0.18008 6D* -0.21239 -0.12414 7S -0.33868 -0.28565 13 350 13 9.45E-06 1.654413E+00 -2.234438E+00 -2.234417E+00 2.27E-05 -3.68E-06 8.693579E-01 8.693616E-01 1S -8971.78464 -8971.78478 2S -1689.35209 -1689.34968 2P* -1629.67152 -1629.67025 2P -1316.35987 -1316.35728 3S -429.47454 -429.43682 3P* -402.43714 -402.40379 3P -329.83747 -329.79618 3D* -287.55859 -287.52847 3D -273.01623 -272.98391 4S -110.87546 -110.84942 4P* -98.64086 -98.61366 4P -79.49513 -79.47345 4D* -60.17780 -60.15231 4D -56.68392 -56.65910 5S -25.00010 -24.87479 5P* -20.17983 -20.04333 5P -15.53295 -15.36134 4F* -31.26624 -31.22840 4F -30.33868 -30.30085 5D* -8.50620 -8.31110 5D -7.81502 -7.61260 6S -3.86103 -3.64820 6P* -2.44470 -2.25011 6P -1.67595 -1.50879 5F* -0.46869 -0.25887 5F -0.38764 -0.18008 6D* -0.21239 -0.12414 7S -0.33868 -0.28565 14 350 14 4.46E-06 2.925081E+00 -4.780284E-01 -4.780305E-01 6.87E-05 3.01E-06 8.050288E-01 8.050258E-01 1S -8971.78464 -8971.78478 2S -1689.35207 -1689.34966 2P* -1629.67152 -1629.67025 2P -1316.35985 -1316.35726 3S -429.47453 -429.43680 3P* -402.43712 -402.40378 3P -329.83745 -329.79616 3D* -287.55858 -287.52846 3D -273.01621 -272.98389 4S -110.87545 -110.84941 4P* -98.64085 -98.61365 4P -79.49512 -79.47345 4D* -60.17779 -60.15230 4D -56.68391 -56.65909 5S -25.00010 -24.87479 5P* -20.17983 -20.04333 5P -15.53295 -15.36134 4F* -31.26623 -31.22839 4F -30.33866 -30.30084 5D* -8.50620 -8.31109 5D -7.81502 -7.61259 6S -3.86102 -3.64818 6P* -2.44469 -2.25009 6P -1.67594 -1.50878 5F* -0.46869 -0.25886 5F -0.38764 -0.18006 6D* -0.21238 -0.12414 7S -0.33868 -0.28565 15 350 15 2.42E-06 2.925081E+00 -4.780292E-01 -4.780304E-01 1.01E-05 -1.19E-06 5.596038E-01 5.596050E-01 1S -8971.78464 -8971.78478 2S -1689.35207 -1689.34966 2P* -1629.67150 -1629.67023 2P -1316.35983 -1316.35725 3S -429.47451 -429.43679 3P* -402.43711 -402.40376 3P -329.83744 -329.79615 3D* -287.55856 -287.52844 3D -273.01620 -272.98388 4S -110.87544 -110.84940 4P* -98.64084 -98.61364 4P -79.49511 -79.47344 4D* -60.17778 -60.15230 4D -56.68390 -56.65908 5S -25.00010 -24.87479 5P* -20.17982 -20.04333 5P -15.53295 -15.36134 4F* -31.26622 -31.22839 4F -30.33866 -30.30083 5D* -8.50620 -8.31109 5D -7.81502 -7.61259 6S -3.86102 -3.64818 6P* -2.44469 -2.25010 6P -1.67594 -1.50878 5F* -0.46869 -0.25886 5F -0.38764 -0.18006 6D* -0.21238 -0.12414 7S -0.33868 -0.28565 16 350 16 1.32E-06 3.372961E+00 -3.728334E-01 -3.728329E-01 1.02E-05 -1.24E-06 5.673538E-01 5.673550E-01 1S -8971.78464 -8971.78478 2S -1689.35207 -1689.34966 2P* -1629.67150 -1629.67023 2P -1316.35983 -1316.35725 3S -429.47451 -429.43679 3P* -402.43711 -402.40376 3P -329.83744 -329.79615 3D* -287.55856 -287.52844 3D -273.01620 -272.98388 4S -110.87544 -110.84940 4P* -98.64085 -98.61364 4P -79.49511 -79.47344 4D* -60.17778 -60.15230 4D -56.68390 -56.65908 5S -25.00010 -24.87479 5P* -20.17983 -20.04333 5P -15.53295 -15.36134 4F* -31.26622 -31.22839 4F -30.33866 -30.30083 5D* -8.50620 -8.31109 5D -7.81502 -7.61259 6S -3.86103 -3.64818 6P* -2.44470 -2.25010 6P -1.67595 -1.50879 5F* -0.46869 -0.25886 5F -0.38764 -0.18006 6D* -0.21238 -0.12415 7S -0.33868 -0.28565 17 350 17 5.66E-07 3.372961E+00 -3.728332E-01 -3.728330E-01 4.42E-06 3.31E-07 5.660510E-01 5.660507E-01 1S -8971.78464 -8971.78478 2S -1689.35207 -1689.34966 2P* -1629.67150 -1629.67023 2P -1316.35983 -1316.35725 3S -429.47451 -429.43679 3P* -402.43711 -402.40376 3P -329.83744 -329.79615 3D* -287.55856 -287.52844 3D -273.01620 -272.98388 4S -110.87544 -110.84940 4P* -98.64084 -98.61364 4P -79.49511 -79.47344 4D* -60.17778 -60.15230 4D -56.68390 -56.65908 5S -25.00009 -24.87479 5P* -20.17982 -20.04333 5P -15.53295 -15.36134 4F* -31.26622 -31.22839 4F -30.33866 -30.30083 5D* -8.50620 -8.31109 5D -7.81502 -7.61259 6S -3.86102 -3.64818 6P* -2.44469 -2.25010 6P -1.67594 -1.50879 5F* -0.46869 -0.25886 5F -0.38764 -0.18006 6D* -0.21238 -0.12415 7S -0.33868 -0.28565 18 350 18 3.18E-07 3.372961E+00 -3.728331E-01 -3.728330E-01 4.10E-07 -1.52E-07 5.650808E-01 5.650810E-01 1S -8971.78464 -8971.78478 2S -1689.35207 -1689.34966 2P* -1629.67150 -1629.67023 2P -1316.35983 -1316.35725 3S -429.47451 -429.43679 3P* -402.43711 -402.40376 3P -329.83744 -329.79615 3D* -287.55856 -287.52844 3D -273.01620 -272.98388 4S -110.87544 -110.84940 4P* -98.64084 -98.61364 4P -79.49511 -79.47344 4D* -60.17778 -60.15230 4D -56.68390 -56.65908 5S -25.00009 -24.87479 5P* -20.17982 -20.04333 5P -15.53295 -15.36134 4F* -31.26622 -31.22839 4F -30.33866 -30.30083 5D* -8.50620 -8.31109 5D -7.81502 -7.61259 6S -3.86103 -3.64818 6P* -2.44469 -2.25010 6P -1.67594 -1.50879 5F* -0.46869 -0.25886 5F -0.38764 -0.18006 6D* -0.21238 -0.12415 7S -0.33868 -0.28565 Pu RHFS FOR SPIN 1 R-MT= 2.44000 R*V= -4.00167 V= -1.64003 FOR SPIN 2 R-MT= 2.44000 R*V= -3.72797 V= -1.52786 Pu RHFS OCCUPANCY ENERGY(RYD) (R4) (R2) (R) (R-1) (R-3) 1S 1.000 -8.9717846E+03 1.7406048E-07 2.4575913E-04 1.3203707E-02 1.2804390E+02 1S 1.000 -8.9717848E+03 1.7406047E-07 2.4575913E-04 1.3203707E-02 1.2804390E+02 2S 1.000 -1.6893521E+03 2.3375837E-05 3.6094899E-03 5.4633071E-02 3.2496295E+01 2S 1.000 -1.6893497E+03 2.3375446E-05 3.6094677E-03 5.4632925E-02 3.2496377E+01 2P* 1.000 -1.6296715E+03 1.3303917E-05 2.4771285E-03 4.4127209E-02 3.2359374E+01 2P* 1.000 -1.6296702E+03 1.3303697E-05 2.4771143E-03 4.4127105E-02 3.2359426E+01 2P 2.000 -1.3163598E+03 2.6066669E-05 3.6402792E-03 5.4641935E-02 2.3360639E+01 3.8202990E+04 2P 2.000 -1.3163572E+03 2.6065922E-05 3.6402416E-03 5.4641699E-02 2.3360708E+01 3.8203217E+04 3S 1.000 -4.2947451E+02 8.3122996E-04 2.3375738E-02 1.4241220E-01 1.1782464E+01 3S 1.000 -4.2943679E+02 8.3113919E-04 2.3374276E-02 1.4240742E-01 1.1783069E+01 3P* 1.000 -4.0243711E+02 7.0300478E-04 2.0964365E-02 1.3365396E-01 1.1667630E+01 3P* 1.000 -4.0240376E+02 7.0290759E-04 2.0962759E-02 1.3364853E-01 1.1668246E+01 3P 2.000 -3.2983744E+02 1.1468313E-03 2.7064697E-02 1.5254306E-01 9.2846792E+00 9.5626919E+03 3P 2.000 -3.2979615E+02 1.1467274E-03 2.7063025E-02 1.5253767E-01 9.2851256E+00 9.5637542E+03 3D* 2.000 -2.8755856E+02 7.2164434E-04 2.0248576E-02 1.3135121E-01 9.1895543E+00 1.7059758E+03 3D* 2.000 -2.8752844E+02 7.2150475E-04 2.0246360E-02 1.3134390E-01 9.1900395E+00 1.7062087E+03 3D 3.000 -2.7301620E+02 8.2905043E-04 2.1863820E-02 1.3688907E-01 8.7205381E+00 1.2961343E+03 3D 3.000 -2.7298388E+02 8.2890314E-04 2.1861530E-02 1.3688166E-01 8.7209959E+00 1.2963111E+03 4S 1.000 -1.1087544E+02 1.6694307E-02 1.0792534E-01 3.0896229E-01 5.0514936E+00 4S 1.000 -1.1084940E+02 1.6694852E-02 1.0793467E-01 3.0898098E-01 5.0507594E+00 4P* 1.000 -9.8640844E+01 1.6924370E-02 1.0741492E-01 3.0697882E-01 4.9348881E+00 4P* 1.000 -9.8613645E+01 1.6924220E-02 1.0742396E-01 3.0699830E-01 4.9341386E+00 4P 2.000 -7.9495113E+01 2.6353122E-02 1.3451148E-01 3.4410173E-01 4.1148244E+00 2.5531773E+03 4P 2.000 -7.9473438E+01 2.6337182E-02 1.3449167E-01 3.4408795E-01 4.1146466E+00 2.5527328E+03 4D* 2.000 -6.0177778E+01 2.7300383E-02 1.3313546E-01 3.3989383E-01 3.9378467E+00 4.2944060E+02 4D* 2.000 -6.0152295E+01 2.7272527E-02 1.3310121E-01 3.3986860E-01 3.9376860E+00 4.2934506E+02 4D 3.000 -5.6683899E+01 3.0810744E-02 1.4165069E-01 3.5089031E-01 3.7727341E+00 3.1722392E+02 4D 3.000 -5.6659079E+01 3.0769478E-02 1.4159597E-01 3.5084371E-01 3.7727786E+00 3.1718521E+02 5S 1.000 -2.5000095E+01 2.9404650E-01 4.5813733E-01 6.4005679E-01 2.2542236E+00 5S 1.000 -2.4874788E+01 2.9165104E-01 4.5634587E-01 6.3879931E-01 2.2602403E+00 5P* 1.000 -2.0179824E+01 3.5041668E-01 4.9577408E-01 6.6436201E-01 2.1400243E+00 5P* 1.000 -2.0043326E+01 3.4707398E-01 4.9347492E-01 6.6280691E-01 2.1466990E+00 5P 2.000 -1.5532945E+01 5.5105340E-01 6.2131009E-01 7.4400191E-01 1.8337214E+00 6.1698948E+02 5P 2.000 -1.5361336E+01 5.4573358E-01 6.1822035E-01 7.4209090E-01 1.8399338E+00 6.2197103E+02 4F* 3.000 -3.1266222E+01 3.1649187E-02 1.3358097E-01 3.3801126E-01 3.5146937E+00 7.9378930E+01 4F* 3.000 -3.1228387E+01 3.1552510E-02 1.3347170E-01 3.3792110E-01 3.5149586E+00 7.9378714E+01 4F 4.000 -3.0338657E+01 3.3550284E-02 1.3771536E-01 3.4338907E-01 3.4527276E+00 7.4076449E+01 4F 4.000 -3.0300832E+01 3.3438085E-02 1.3758764E-01 3.4328191E-01 3.4530850E+00 7.4079707E+01 5D* 2.000 -8.5062017E+00 9.1251009E-01 7.7816073E-01 8.2780290E-01 1.6126340E+00 8.6555224E+01 5D* 2.000 -8.3110894E+00 9.0367595E-01 7.7372620E-01 8.2525150E-01 1.6193532E+00 8.7471347E+01 5D 3.000 -7.8150204E+00 1.0437795E+00 8.3143035E-01 8.5566074E-01 1.5498190E+00 6.2969860E+01 5D 3.000 -7.6125898E+00 1.0352118E+00 8.2711494E-01 8.5320219E-01 1.5559858E+00 6.3617786E+01 6S 1.000 -3.8610250E+00 6.9711288E+00 2.2030688E+00 1.4042243E+00 9.5350957E-01 6S 1.000 -3.6481819E+00 7.1769363E+00 2.2301323E+00 1.4123392E+00 9.4687854E-01 6P* 1.000 -2.4446946E+00 1.1367108E+01 2.7624563E+00 1.5671565E+00 8.4474404E-01 6P* 1.000 -2.2500966E+00 1.1965766E+01 2.8220783E+00 1.5829043E+00 8.3500200E-01 6P 2.000 -1.6759449E+00 2.0866596E+01 3.7097261E+00 1.8137117E+00 7.1319418E-01 9.6816609E+01 6P 2.000 -1.5087858E+00 2.2551295E+01 3.8314516E+00 1.8412286E+00 7.0141285E-01 9.2631212E+01 5F* 3.000 -4.6868780E-01 1.0687441E+01 2.1468834E+00 1.3163605E+00 1.0200168E+00 7.3483575E+00 5F* 0.000 -2.5886175E-01 1.4922932E+01 2.3575192E+00 1.3611017E+00 1.0029581E+00 7.1757486E+00 5F 2.000 -3.8764153E-01 1.2839047E+01 2.3082453E+00 1.3597414E+00 9.9075470E-01 6.6399612E+00 5F 0.000 -1.8006397E-01 2.0137058E+01 2.6146745E+00 1.4211397E+00 9.6870814E-01 6.4209408E+00 6D* 1.000 -2.1238221E-01 2.2689237E+02 1.0717332E+01 2.9904813E+00 4.3598049E-01 5.6111911E+00 6D* 0.000 -1.2414527E-01 4.2058958E+02 1.3940526E+01 3.3656771E+00 3.9378226E-01 4.3713945E+00 7S 1.000 -3.3867732E-01 4.4405414E+02 1.6911238E+01 3.8674894E+00 3.2481991E-01 7S 1.000 -2.8564972E-01 5.6074060E+02 1.8846999E+01 4.0761423E+00 3.0696439E-01 TOTAL CHARGE FOR SPIN 1 : 50.0000011127083 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 47.8105594100101 TOTAL CHARGE FOR SPIN 2 : 44.0000011127074 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 42.6763384587133 TOTAL CHARGE in sigma FOR SPIN 1 : 0.000000000000000E+000 TOTAL CHARGE in sigma FOR SPIN 1 INSIDE SPHERE: 0.000000000000000E+000 TOTAL CHARGE in sigma FOR SPIN 2 : 0.000000000000000E+000 TOTAL CHARGE in sigma FOR SPIN 2 INSIDE SPHERE: 0.000000000000000E+000 TOTAL CORE-CHARGE: 78.000002 TOTAL CORE-CHARGE INSIDE SPHERE: 77.998213 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.001790 TOTAL ENERGY (RYD): -59369.893123 SUM OF EI:-3.7619283E+04 NUC:-1.5420448E+05 COUL:-1.1007931E+05 V-XC SPIN 1:-6.5574147E+02 E-XC SPIN 1:-4.9773906E+02 V-XC SPIN 2:-6.3861180E+02 E-XC SPIN 2:-4.8463741E+02 Pu RHFS ORTHOGONALITY INTEGRALS 2S 1S 0.0000000 2S 1S 0.0000000 3S 1S 0.0000000 3S 2S 0.0000000 3S 1S 0.0000000 3S 2S 0.0000000 3P* 2P* 0.0000000 3P* 2P* 0.0000000 3P 2P 0.0000000 3P 2P 0.0000000 4S 1S 0.0000000 4S 2S 0.0000000 4S 3S 0.0000000 4S 1S 0.0000000 4S 2S 0.0000000 4S 3S 0.0000000 4P* 2P* 0.0000000 4P* 3P* 0.0000000 4P* 2P* 0.0000000 4P* 3P* 0.0000000 4P 2P 0.0000000 4P 3P 0.0000000 4P 2P 0.0000000 4P 3P 0.0000000 4D* 3D* 0.0000000 4D* 3D* 0.0000000 4D 3D 0.0000000 4D 3D 0.0000000 5S 1S 0.0000000 5S 2S 0.0000000 5S 3S 0.0000000 5S 4S 0.0000000 5S 1S 0.0000000 5S 2S 0.0000000 5S 3S 0.0000000 5S 4S 0.0000000 5P* 2P* 0.0000000 5P* 3P* 0.0000000 5P* 4P* 0.0000000 5P* 2P* 0.0000000 5P* 3P* 0.0000000 5P* 4P* 0.0000000 5P 2P 0.0000000 5P 3P 0.0000000 5P 4P 0.0000000 5P 2P 0.0000000 5P 3P 0.0000000 5P 4P 0.0000000 5D* 3D* 0.0000000 5D* 4D* 0.0000000 5D* 3D* 0.0000000 5D* 4D* 0.0000000 5D 3D 0.0000000 5D 4D 0.0000000 5D 3D 0.0000000 5D 4D 0.0000000 6S 1S 0.0000000 6S 2S 0.0000000 6S 3S 0.0000000 6S 4S 0.0000000 6S 5S 0.0000000 6S 1S 0.0000000 6S 2S 0.0000000 6S 3S 0.0000000 6S 4S 0.0000000 6S 5S 0.0000000 6P* 2P* 0.0000000 6P* 3P* 0.0000000 6P* 4P* 0.0000000 6P* 5P* 0.0000000 6P* 2P* 0.0000000 6P* 3P* 0.0000000 6P* 4P* 0.0000000 6P* 5P* 0.0000000 6P 2P 0.0000000 6P 3P 0.0000000 6P 4P 0.0000000 6P 5P 0.0000000 6P 2P 0.0000000 6P 3P 0.0000000 6P 4P 0.0000000 6P 5P 0.0000000 5F* 4F* 0.0000000 5F* 4F* 0.0000000 5F 4F 0.0000000 5F 4F 0.0000000 6D* 3D* 0.0000000 6D* 4D* 0.0000000 6D* 5D* 0.0000000 6D* 3D* 0.0000000 6D* 4D* 0.0000000 6D* 5D* 0.0000000 7S 1S 0.0000000 7S 2S 0.0000000 7S 3S 0.0000000 7S 4S 0.0000000 7S 5S 0.0000000 7S 6S 0.0000000 7S 1S 0.0000000 7S 2S 0.0000000 7S 3S 0.0000000 7S 4S 0.0000000 7S 5S 0.0000000 7S 6S 0.0000000 N RHFS NUMBER OF ITERATIONS 350 PRECISON OF ENERGIES 5.00E-07 WAVEFUNCTION 1.00E-06 POTENTIAL 1.00E-06 INTEGRATION WITH 971 POINTS STARTING AT 0.0007/ 7 AND INCREMENT 0.0128 ORBITAL OCCUPATION TRIAL ENERGIES 1S 1.000 -1.2250000E+01 1S 1.000 -1.2250000E+01 2S 1.000 -3.0625000E+00 N 2S 1.000 -3.0625000E+00 N 2P* 1.000 -3.0625000E+00 N 2P* 0.000 -3.0625000E+00 N 2P 2.000 -3.0625000E+00 N 2P 0.000 -3.0625000E+00 N A RELATIVE ENERGY PRESSION OF 1.00E-08 IS USED IN 50 ATTEMPTS IEX= 19 ICUT= 1 IPRAT= 0 THE PRATT SCHEME IS USED 937 RADIAL MESH POINTS REACH UP TO 15.9864370033334 A.U. N RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 9.13E-01 1.477995E+00 -1.303995E+00 -6.817064E-01 7.71E-01 -1.00E+00 0.000000E+00 1.016616E+00 1S -28.05160 -28.05160 2S -2.21251 -2.21251 2P* -1.40408 -1.40408 2P -1.40248 -1.40248 2 350 2 6.00E-01 1.516324E+00 -1.068629E+00 -6.677573E-01 2.83E-01 -3.67E-02 2.250490E-01 2.617389E-01 1S -27.98641 -27.94780 2S -1.93039 -1.82616 2P* -1.10953 -1.00711 2P -1.10801 -1.00565 3 350 3 6.10E-02 1.555647E+00 -6.908261E-01 -6.511020E-01 6.43E-01 -6.31E-02 1.580824E-01 2.211551E-01 1S -28.12855 -28.02794 2S -1.50266 -1.18282 2P* -0.66235 -0.35994 2P -0.66085 -0.35865 4 350 4 2.36E-02 1.595990E+00 -6.151955E-01 -6.300389E-01 2.43E-01 2.99E-02 7.041260E-01 6.742237E-01 1S -28.06036 -27.94250 2S -1.42769 -1.08902 2P* -0.58671 -0.27260 2P -0.58527 -0.27143 5 350 5 2.64E-03 1.575689E+00 -6.432415E-01 -6.449422E-01 7.48E-02 -7.17E-03 6.777929E-01 6.849647E-01 1S -28.10402 -27.98890 2S -1.44677 -1.11201 2P* -0.60477 -0.29294 2P -0.60332 -0.29174 6 350 6 6.83E-04 3.268630E+00 -1.422070E-01 -1.428902E-01 7.52E-03 -6.19E-04 6.739532E-01 6.745725E-01 1S -28.11149 -27.99654 2S -1.44945 -1.11448 2P* -0.60728 -0.29514 2P -0.60583 -0.29393 7 350 7 4.01E-04 1.884970E+00 -5.324072E-01 -5.321939E-01 7.64E-04 -1.64E-04 7.227323E-01 7.228961E-01 1S -28.11491 -27.99977 2S -1.45002 -1.11459 2P* -0.60775 -0.29520 2P -0.60629 -0.29399 8 350 8 3.18E-04 1.884970E+00 -5.323272E-01 -5.321579E-01 5.63E-04 1.10E-04 6.855121E-01 6.854018E-01 1S -28.11593 -28.00062 2S -1.45012 -1.11443 2P* -0.60781 -0.29503 2P -0.60636 -0.29382 9 350 9 8.26E-05 1.440634E+00 -9.465109E-01 -9.464327E-01 1.43E-03 2.36E-04 6.781616E-01 6.779260E-01 1S -28.11594 -28.00040 2S -1.45003 -1.11395 2P* -0.60772 -0.29461 2P -0.60626 -0.29341 10 350 10 1.97E-05 1.575689E+00 -6.441093E-01 -6.441219E-01 8.99E-05 2.63E-05 6.663357E-01 6.663093E-01 1S -28.11589 -28.00029 2S -1.45001 -1.11392 2P* -0.60769 -0.29458 2P -0.60624 -0.29338 11 350 11 8.99E-06 2.009566E+00 -3.550008E-01 -3.550098E-01 6.78E-05 -4.09E-06 7.184531E-01 7.184572E-01 1S -28.11592 -28.00031 2S -1.45003 -1.11394 2P* -0.60770 -0.29460 2P -0.60625 -0.29340 12 350 12 3.67E-06 9.203838E-01 -2.333535E+00 -2.333544E+00 6.13E-06 1.15E-06 7.138155E-01 7.138144E-01 1S -28.11591 -28.00030 2S -1.45002 -1.11394 2P* -0.60770 -0.29460 2P -0.60625 -0.29340 13 350 13 2.05E-06 1.404218E+00 -8.462956E-01 -8.462973E-01 2.76E-06 2.10E-07 7.711999E-01 7.711997E-01 1S -28.11591 -28.00030 2S -1.45002 -1.11394 2P* -0.60770 -0.29460 2P -0.60625 -0.29340 14 350 14 4.74E-07 1.404218E+00 -8.462972E-01 -8.462976E-01 1.07E-06 1.86E-07 7.631193E-01 7.631191E-01 1S -28.11591 -28.00030 2S -1.45002 -1.11394 2P* -0.60770 -0.29460 2P -0.60625 -0.29340 15 350 15 1.29E-07 1.404218E+00 -8.462976E-01 -8.462975E-01 1.60E-06 -1.81E-07 6.622604E-01 6.622606E-01 1S -28.11591 -28.00030 2S -1.45002 -1.11394 2P* -0.60770 -0.29460 2P -0.60625 -0.29340 16 350 16 7.57E-08 1.860994E+00 -5.472192E-01 -5.472192E-01 2.35E-07 -1.79E-08 1.950777E-01 1.950777E-01 1S -28.11591 -28.00030 2S -1.45002 -1.11394 2P* -0.60770 -0.29460 2P -0.60625 -0.29340 N RHFS FOR SPIN 1 R-MT= 2.17000 R*V= -1.68687 V= -0.77736 FOR SPIN 2 R-MT= 2.17000 R*V= -1.27288 V= -0.58658 N RHFS OCCUPANCY ENERGY(RYD) (R4) (R2) (R) (R-1) (R-3) 1S 1.000 -2.8115908E+01 1.3705970E-02 7.2068832E-02 2.3071899E-01 6.6161536E+00 1S 1.000 -2.8000298E+01 1.3406438E-02 7.1389801E-02 2.2975498E-01 6.6357382E+00 2S 1.000 -1.4500244E+00 8.4519944E+00 2.0726941E+00 1.3082956E+00 1.1130468E+00 2S 1.000 -1.1139370E+00 1.0833412E+01 2.2936733E+00 1.3688903E+00 1.0650048E+00 2P* 1.000 -6.0770143E-01 1.8401164E+01 2.6860867E+00 1.4322881E+00 9.6020807E-01 2P* 0.000 -2.9460294E-01 4.1644546E+01 3.7667173E+00 1.6600040E+00 8.6731974E-01 2P 2.000 -6.0624632E-01 1.8482280E+01 2.6919780E+00 1.4338788E+00 9.5896363E-01 3.2347317E+00 2P 0.000 -2.9339882E-01 4.1932117E+01 3.7787079E+00 1.6625776E+00 8.6591862E-01 2.6809065E+00 TOTAL CHARGE FOR SPIN 1 : 5.00000000000051 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 4.44588856212042 TOTAL CHARGE FOR SPIN 2 : 2.00000000000052 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 1.89107085431362 TOTAL CHARGE in sigma FOR SPIN 1 : 0.000000000000000E+000 TOTAL CHARGE in sigma FOR SPIN 1 INSIDE SPHERE: 0.000000000000000E+000 TOTAL CHARGE in sigma FOR SPIN 2 : 0.000000000000000E+000 TOTAL CHARGE in sigma FOR SPIN 2 INSIDE SPHERE: 0.000000000000000E+000 TOTAL CORE-CHARGE: 2.000000 TOTAL CORE-CHARGE INSIDE SPHERE: 2.000000 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.000000 TOTAL ENERGY (RYD): -108.717522 SUM OF EI:-6.0500361E+01 NUC:-2.5631310E+02 COUL:-1.5212413E+02 V-XC SPIN 1:-1.0655103E+01 E-XC SPIN 1:-8.2188746E+00 V-XC SPIN 2:-6.2075126E+00 E-XC SPIN 2:-4.7664144E+00 N RHFS ORTHOGONALITY INTEGRALS 2S 1S 0.0000000 2S 1S 0.0000000