WARNING: R0 for atom 1 Z= 94.00 too big 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 0.0009/94 AND INCREMENT 0.0159 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 899 RADIAL MESH POINTS REACH UP TO 16.1627483189248 A.U. Pu RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 7.52E-01 3.342393E+00 -5.264214E-01 -3.003875E-01 1.04E+00 -1.00E+00 0.000000E+00 1.002432E+00 1S -9020.09264 -9020.09264 2S -1715.57362 -1715.57362 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 3.83E-01 3.677391E+00 -3.811512E-01 -2.756770E-01 6.25E-01 1.19E-01 8.430782E-01 7.240112E-01 1S -9000.59675 -9000.59672 2S -1703.47631 -1703.47486 2P* -1648.09046 -1648.08957 2P -1331.41225 -1331.41076 3S -435.03772 -435.02346 3P* -408.91502 -408.90234 3P -335.36734 -335.35193 3D* -293.30296 -293.29142 3D -278.42853 -278.41621 4S -113.51360 -113.50436 4P* -101.47665 -101.46690 4P -81.86782 -81.85950 4D* -62.51452 -62.50476 4D -58.88278 -58.87309 5S -25.49016 -25.44048 5P* -20.67479 -20.62187 5P -15.89456 -15.83095 4F* -33.24839 -33.23407 4F -32.27427 -32.25992 5D* -8.79217 -8.72283 5D -8.07976 -8.00861 6S -4.05707 -3.99337 6P* -2.64445 -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 3.796359E+00 -3.012417E-01 -2.642013E-01 4.70E-01 3.68E-02 6.523706E-01 6.155966E-01 1S -8978.66769 -8978.66775 2S -1693.40071 -1693.39871 2P* -1634.71384 -1634.71271 2P -1320.64575 -1320.64366 3S -430.98261 -430.95948 3P* -404.19044 -404.16985 3P -331.31690 -331.29180 3D* -289.21130 -289.19259 3D -274.56382 -274.54383 4S -111.57831 -111.56303 4P* -99.38977 -99.37371 4P -80.10719 -80.09371 4D* -60.79247 -60.77665 4D -57.25578 -57.24013 5S -24.95838 -24.87743 5P* -20.14011 -20.05303 5P -15.47125 -15.36490 4F* -31.74431 -31.72098 4F -30.80239 -30.77901 5D* -8.44456 -8.32650 5D -7.75466 -7.63300 6S -3.88266 -3.76406 6P* -2.48094 -2.37210 6P -1.72519 -1.62984 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 2.244991E+00 -9.818047E-01 -9.425670E-01 3.14E-01 -1.64E-02 1.912100E-01 2.075658E-01 1S -8972.11575 -8972.11587 2S -1690.10770 -1690.10539 2P* -1630.42121 -1630.41994 2P -1317.14084 -1317.13843 3S -429.89384 -429.86595 3P* -402.89361 -402.86879 3P -330.23753 -330.20720 3D* -288.06962 -288.04705 3D -273.50609 -273.48197 4S -111.14486 -111.12611 4P* -98.91241 -98.89277 4P -79.72966 -79.71345 4D* -60.42129 -60.40225 4D -56.91581 -56.89706 5S -24.97036 -24.87396 5P* -20.14804 -20.04378 5P -15.49841 -15.36959 4F* -31.47083 -31.44274 4F -30.53850 -30.51036 5D* -8.47818 -8.33354 5D -7.78992 -7.64037 6S -3.88379 -3.72757 6P* -2.47193 -2.32536 6P -1.70621 -1.57365 5F* -0.46871 -0.31227 5F -0.38978 -0.23446 6D* -0.23534 -0.14822 7S -0.34962 -0.29152 5 350 5 2.13E-02 4.045965E+00 -2.462306E-01 -2.515981E-01 2.39E-01 3.32E-02 5.783718E-01 5.451927E-01 1S -8971.54871 -8971.54886 2S -1689.33591 -1689.33333 2P* -1629.60460 -1629.60320 2P -1316.33977 -1316.33707 3S -429.53789 -429.50400 3P* -402.50127 -402.47122 3P -329.89436 -329.85729 3D* -287.63843 -287.61113 3D -273.09635 -273.06709 4S -110.90880 -110.88450 4P* -98.67282 -98.64749 4P -79.51880 -79.49828 4D* -60.20348 -60.17955 4D -56.70779 -56.68440 5S -24.97158 -24.86065 5P* -20.15053 -20.03059 5P -15.50406 -15.35592 4F* -31.29228 -31.25748 4F -30.36346 -30.32865 5D* -8.48131 -8.31491 5D -7.79169 -7.61958 6S -3.86262 -3.67544 6P* -2.44610 -2.26840 6P -1.67518 -1.51369 5F* -0.45913 -0.27531 5F -0.37873 -0.19614 6D* -0.20381 -0.11274 7S -0.32797 -0.27578 6 350 6 1.16E-02 3.857278E+00 -2.585707E-01 -2.616028E-01 9.10E-02 -5.39E-03 2.190563E-01 2.244475E-01 1S -8971.67372 -8971.67390 2S -1689.31686 -1689.31428 2P* -1629.61639 -1629.61501 2P -1316.32213 -1316.31940 3S -429.48514 -429.44876 3P* -402.44586 -402.41365 3P -329.84610 -329.80627 3D* -287.57088 -287.54168 3D -273.02955 -272.99824 4S -110.87987 -110.85409 4P* -98.64446 -98.61755 4P -79.49833 -79.47669 4D* -60.18110 -60.15574 4D -56.68731 -56.66254 5S -24.99624 -24.87289 5P* -20.17512 -20.04107 5P -15.52655 -15.35880 4F* -31.27140 -31.23417 4F -30.34363 -30.30635 5D* -8.49938 -8.30902 5D -7.80813 -7.61071 6S -3.85956 -3.64815 6P* -2.44381 -2.24867 6P -1.67527 -1.50522 5F* -0.46440 -0.25723 5F -0.38348 -0.17829 6D* -0.20906 -0.11773 7S -0.33375 -0.27962 7 350 7 1.28E-03 3.857278E+00 -2.610983E-01 -2.614317E-01 4.92E-02 1.97E-03 1.210287E-01 1.190544E-01 1S -8971.77909 -8971.77925 2S -1689.33522 -1689.33269 2P* -1629.65535 -1629.65400 2P -1316.34372 -1316.34103 3S -429.47482 -429.43741 3P* -402.43795 -402.40486 3P -329.83771 -329.79676 3D* -287.55781 -287.52787 3D -273.01597 -272.98386 4S -110.87384 -110.84779 4P* -98.63935 -98.61214 4P -79.49359 -79.47186 4D* -60.17590 -60.15037 4D -56.68216 -56.65728 5S -24.99947 -24.87428 5P* -20.17912 -20.04286 5P -15.53189 -15.36087 4F* -31.26546 -31.22769 4F -30.33786 -30.30009 5D* -8.50481 -8.31063 5D -7.81355 -7.61216 6S -3.86005 -3.64787 6P* -2.44420 -2.24968 6P -1.67599 -1.50822 5F* -0.46761 -0.25857 5F -0.38660 -0.17975 6D* -0.21236 -0.12353 7S -0.33814 -0.28513 8 350 8 3.01E-04 1.685652E+00 -2.130870E+00 -2.130230E+00 5.79E-03 -3.71E-04 9.089158E-01 9.092872E-01 1S -8971.78773 -8971.78788 2S -1689.35012 -1689.34765 2P* -1629.67142 -1629.67010 2P -1316.35856 -1316.35592 3S -429.47653 -429.43900 3P* -402.43908 -402.40590 3P -329.83937 -329.79830 3D* -287.55930 -287.52929 3D -273.01709 -272.98490 4S -110.87563 -110.84961 4P* -98.64099 -98.61381 4P -79.49533 -79.47364 4D* -60.17770 -60.15222 4D -56.68387 -56.65904 5S -25.00138 -24.87614 5P* -20.18107 -20.04467 5P -15.53413 -15.36270 4F* -31.26665 -31.22889 4F -30.33907 -30.30131 5D* -8.50715 -8.31233 5D -7.81591 -7.61381 6S -3.86113 -3.64872 6P* -2.44481 -2.25048 6P -1.67611 -1.50899 5F* -0.46913 -0.25964 5F -0.38805 -0.18079 6D* -0.21243 -0.12407 7S -0.33858 -0.28556 9 350 9 2.52E-04 2.717561E+00 -5.753999E-01 -5.755452E-01 3.71E-03 2.36E-04 5.671247E-01 5.668886E-01 1S -8971.78492 -8971.78507 2S -1689.34922 -1689.34678 2P* -1629.66962 -1629.66833 2P -1316.35737 -1316.35476 3S -429.47465 -429.43705 3P* -402.43726 -402.40401 3P -329.83755 -329.79639 3D* -287.55801 -287.52797 3D -273.01576 -272.98352 4S -110.87468 -110.84865 4P* -98.64007 -98.61288 4P -79.49440 -79.47271 4D* -60.17690 -60.15141 4D -56.68306 -56.65823 5S -25.00020 -24.87494 5P* -20.17991 -20.04349 5P -15.53301 -15.36155 4F* -31.26565 -31.22786 4F -30.33809 -30.30030 5D* -8.50614 -8.31128 5D -7.81493 -7.61278 6S -3.86057 -3.64815 6P* -2.44429 -2.25000 6P -1.67564 -1.50862 5F* -0.46842 -0.25893 5F -0.38737 -0.18012 6D* -0.21225 -0.12400 7S -0.33857 -0.28557 10 350 10 1.23E-04 2.717561E+00 -5.754544E-01 -5.755252E-01 7.76E-04 -5.36E-05 5.561727E-01 5.562263E-01 1S -8971.78467 -8971.78482 2S -1689.35129 -1689.34887 2P* -1629.67111 -1629.66983 2P -1316.35922 -1316.35662 3S -429.47472 -429.43707 3P* -402.43727 -402.40399 3P -329.83761 -329.79640 3D* -287.55844 -287.52837 3D -273.01611 -272.98385 4S -110.87503 -110.84900 4P* -98.64042 -98.61322 4P -79.49472 -79.47304 4D* -60.17732 -60.15184 4D -56.68346 -56.65863 5S -25.00020 -24.87492 5P* -20.17992 -20.04346 5P -15.53303 -15.36151 4F* -31.26592 -31.22810 4F -30.33835 -30.30055 5D* -8.50622 -8.31126 5D -7.81502 -7.61276 6S -3.86081 -3.64823 6P* -2.44452 -2.25010 6P -1.67583 -1.50874 5F* -0.46858 -0.25896 5F -0.38753 -0.18016 6D* -0.21235 -0.12409 7S -0.33866 -0.28564 11 350 11 4.50E-05 1.632828E+00 -2.310382E+00 -2.310278E+00 4.74E-04 -5.70E-05 5.635759E-01 5.636329E-01 1S -8971.78400 -8971.78415 2S -1689.35186 -1689.34945 2P* -1629.67140 -1629.67013 2P -1316.35973 -1316.35714 3S -429.47449 -429.43680 3P* -402.43709 -402.40377 3P -329.83743 -329.79618 3D* -287.55851 -287.52841 3D -273.01615 -272.98386 4S -110.87540 -110.84937 4P* -98.64080 -98.61361 4P -79.49508 -79.47341 4D* -60.17774 -60.15226 4D -56.68386 -56.65904 5S -25.00012 -24.87481 5P* -20.17985 -20.04336 5P -15.53298 -15.36138 4F* -31.26619 -31.22837 4F -30.33863 -30.30082 5D* -8.50623 -8.31114 5D -7.81505 -7.61265 6S -3.86104 -3.64826 6P* -2.44472 -2.25015 6P -1.67597 -1.50882 5F* -0.46871 -0.25893 5F -0.38767 -0.18013 6D* -0.21241 -0.12415 7S -0.33869 -0.28566 12 350 12 2.33E-05 1.632828E+00 -2.310343E+00 -2.310289E+00 2.60E-04 1.04E-05 8.938319E-01 8.938214E-01 1S -8971.78400 -8971.78415 2S -1689.35192 -1689.34951 2P* -1629.67137 -1629.67009 2P -1316.35975 -1316.35716 3S -429.47448 -429.43676 3P* -402.43708 -402.40373 3P -329.83742 -329.79613 3D* -287.55854 -287.52843 3D -273.01618 -272.98386 4S -110.87542 -110.84939 4P* -98.64083 -98.61363 4P -79.49510 -79.47342 4D* -60.17776 -60.15228 4D -56.68389 -56.65907 5S -25.00008 -24.87477 5P* -20.17981 -20.04331 5P -15.53293 -15.36132 4F* -31.26621 -31.22838 4F -30.33864 -30.30082 5D* -8.50619 -8.31109 5D -7.81501 -7.61259 6S -3.86103 -3.64821 6P* -2.44470 -2.25012 6P -1.67595 -1.50880 5F* -0.46868 -0.25888 5F -0.38764 -0.18008 6D* -0.21239 -0.12415 7S -0.33868 -0.28565 13 350 13 8.78E-06 1.632828E+00 -2.310304E+00 -2.310283E+00 2.98E-05 4.07E-06 2.997741E-01 2.997700E-01 1S -8971.78400 -8971.78415 2S -1689.35194 -1689.34954 2P* -1629.67139 -1629.67012 2P -1316.35977 -1316.35719 3S -429.47450 -429.43678 3P* -402.43709 -402.40375 3P -329.83744 -329.79615 3D* -287.55856 -287.52845 3D -273.01620 -272.98388 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 -31.22840 4F -30.33867 -30.30084 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 4.63E-06 2.989933E+00 -4.531498E-01 -4.531519E-01 8.98E-05 -3.43E-06 2.035873E-01 2.035907E-01 1S -8971.78391 -8971.78405 2S -1689.35192 -1689.34951 2P* -1629.67137 -1629.67009 2P -1316.35975 -1316.35716 3S -429.47448 -429.43676 3P* -402.43708 -402.40373 3P -329.83742 -329.79613 3D* -287.55854 -287.52843 3D -273.01618 -272.98386 4S -110.87543 -110.84940 4P* -98.64084 -98.61364 4P -79.49511 -79.47343 4D* -60.17778 -60.15229 4D -56.68390 -56.65908 5S -25.00009 -24.87478 5P* -20.17982 -20.04332 5P -15.53294 -15.36133 4F* -31.26622 -31.22839 4F -30.33866 -30.30083 5D* -8.50620 -8.31108 5D -7.81501 -7.61259 6S -3.86102 -3.64818 6P* -2.44469 -2.25009 6P -1.67594 -1.50878 5F* -0.46868 -0.25886 5F -0.38764 -0.18006 6D* -0.21238 -0.12414 7S -0.33868 -0.28565 15 350 15 2.03E-06 2.989933E+00 -4.531505E-01 -4.531515E-01 1.67E-05 -1.33E-06 5.470068E-01 5.470082E-01 1S -8971.78391 -8971.78405 2S -1689.35192 -1689.34951 2P* -1629.67137 -1629.67009 2P -1316.35975 -1316.35716 3S -429.47447 -429.43675 3P* -402.43707 -402.40372 3P -329.83741 -329.79612 3D* -287.55854 -287.52842 3D -273.01617 -272.98385 4S -110.87543 -110.84939 4P* -98.64083 -98.61363 4P -79.49510 -79.47343 4D* -60.17777 -60.15229 4D -56.68389 -56.65907 5S -25.00009 -24.87478 5P* -20.17982 -20.04332 5P -15.53294 -15.36133 4F* -31.26622 -31.22838 4F -30.33865 -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* -0.46868 -0.25886 5F -0.38764 -0.18006 6D* -0.21238 -0.12414 7S -0.33868 -0.28565 16 350 16 8.86E-07 3.450523E+00 -3.544373E-01 -3.544370E-01 4.98E-06 -6.20E-07 5.727886E-01 5.727892E-01 1S -8971.78391 -8971.78405 2S -1689.35192 -1689.34951 2P* -1629.67137 -1629.67009 2P -1316.35973 -1316.35715 3S -429.47447 -429.43675 3P* -402.43707 -402.40372 3P -329.83741 -329.79612 3D* -287.55854 -287.52841 3D -273.01617 -272.98385 4S -110.87543 -110.84939 4P* -98.64083 -98.61363 4P -79.49510 -79.47343 4D* -60.17777 -60.15229 4D -56.68389 -56.65907 5S -25.00009 -24.87478 5P* -20.17982 -20.04332 5P -15.53294 -15.36133 4F* -31.26621 -31.22838 4F -30.33865 -30.30082 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 17 350 17 3.31E-07 2.590825E+00 -7.027407E-01 -7.027405E-01 2.96E-06 -4.30E-07 5.739741E-01 5.739745E-01 1S -8971.78391 -8971.78405 2S -1689.35192 -1689.34951 2P* -1629.67137 -1629.67009 2P -1316.35973 -1316.35715 3S -429.47447 -429.43675 3P* -402.43707 -402.40372 3P -329.83741 -329.79612 3D* -287.55853 -287.52841 3D -273.01617 -272.98385 4S -110.87543 -110.84939 4P* -98.64083 -98.61363 4P -79.49510 -79.47343 4D* -60.17777 -60.15229 4D -56.68389 -56.65907 5S -25.00009 -24.87478 5P* -20.17982 -20.04332 5P -15.53294 -15.36133 4F* -31.26621 -31.22838 4F -30.33865 -30.30082 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 18 350 18 8.23E-08 3.342393E+00 -3.511607E-01 -3.511607E-01 8.66E-07 1.49E-07 2.443367E-01 2.443365E-01 1S -8971.78391 -8971.78405 2S -1689.35192 -1689.34951 2P* -1629.67137 -1629.67009 2P -1316.35973 -1316.35715 3S -429.47447 -429.43675 3P* -402.43707 -402.40372 3P -329.83741 -329.79612 3D* -287.55853 -287.52841 3D -273.01617 -272.98385 4S -110.87543 -110.84939 4P* -98.64083 -98.61363 4P -79.49510 -79.47343 4D* -60.17777 -60.15229 4D -56.68389 -56.65907 5S -25.00009 -24.87478 5P* -20.17982 -20.04332 5P -15.53294 -15.36133 4F* -31.26621 -31.22838 4F -30.33865 -30.30082 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 19 350 19 3.35E-08 3.186518E+00 -4.241446E-01 -4.241446E-01 3.02E-07 -4.12E-08 5.666053E-01 5.666054E-01 1S -8971.78391 -8971.78405 2S -1689.35192 -1689.34951 2P* -1629.67137 -1629.67009 2P -1316.35973 -1316.35715 3S -429.47447 -429.43675 3P* -402.43707 -402.40372 3P -329.83741 -329.79612 3D* -287.55853 -287.52841 3D -273.01617 -272.98385 4S -110.87543 -110.84939 4P* -98.64083 -98.61363 4P -79.49510 -79.47343 4D* -60.17777 -60.15229 4D -56.68389 -56.65907 5S -25.00009 -24.87478 5P* -20.17982 -20.04332 5P -15.53294 -15.36133 4F* -31.26621 -31.22838 4F -30.33865 -30.30082 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 Pu RHFS FOR SPIN 1 R-MT= 2.47000 R*V= -3.92493 V= -1.58904 FOR SPIN 2 R-MT= 2.47000 R*V= -3.65288 V= -1.47890 TOTAL CHARGE FOR SPIN 1 : 50.0000000034231 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 47.8678909660995 TOTAL CHARGE FOR SPIN 2 : 44.0000000034220 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 42.7069978687920 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 E-up(Ry) E-dn(Ry) Occupancy q/sphere core-state 1S -8971.783908 -8971.784049 1.00 1.00 1.0000 T 2S -1689.351920 -1689.349510 1.00 1.00 1.0000 T 2P* -1629.671367 -1629.670091 1.00 1.00 1.0000 T 2P -1316.359735 -1316.357147 2.00 2.00 1.0000 T 3S -429.474473 -429.436749 1.00 1.00 1.0000 T 3P* -402.437067 -402.403724 1.00 1.00 1.0000 T 3P -329.837410 -329.796119 2.00 2.00 1.0000 T 3D* -287.558533 -287.528415 2.00 2.00 1.0000 T 3D -273.016170 -272.983852 3.00 3.00 1.0000 T 4S -110.875428 -110.849390 1.00 1.00 1.0000 T 4P* -98.640830 -98.613630 1.00 1.00 1.0000 T 4P -79.495102 -79.473428 2.00 2.00 1.0000 T 4D* -60.177769 -60.152286 2.00 2.00 1.0000 T 4D -56.683890 -56.659071 3.00 3.00 1.0000 T 5S -25.000089 -24.874782 1.00 1.00 1.0000 T 5P* -20.179819 -20.043321 1.00 1.00 1.0000 T 5P -15.532941 -15.361332 2.00 2.00 1.0000 T 4F* -31.266214 -31.228379 3.00 3.00 1.0000 T 4F -30.338650 -30.300824 4.00 4.00 1.0000 T 5D* -8.506198 -8.311086 2.00 2.00 0.9999 T 5D -7.815017 -7.612586 3.00 3.00 0.9998 T 6S -3.861023 -3.648179 1.00 1.00 0.9777 F 6P* -2.444693 -2.250094 1.00 1.00 0.9398 F 6P -1.675943 -1.508784 2.00 2.00 0.8557 F 5F* -0.468686 -0.258860 3.00 0.00 0.9455 F 5F -0.387639 -0.180062 2.00 0.00 0.9352 F 6D* -0.212381 -0.124143 1.00 0.00 0.4032 F 7S -0.338676 -0.285649 1.00 1.00 0.1041 F TOTAL CORE-CHARGE: 78.000000 TOTAL CORE-CHARGE INSIDE SPHERE: 77.998484 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.001516 TOTAL ENERGY (RYD): -59369.891971 SUM OF EI:-3.7619280E+04 NUC:-1.5422421E+05 COUL:-1.1009904E+05 V-XC SPIN 1:-6.5573939E+02 E-XC SPIN 1:-4.9773849E+02 V-XC SPIN 2:-6.3860972E+02 E-XC SPIN 2:-4.8463684E+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 C 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 0.0006/ 6 AND INCREMENT 0.0128 ORBITAL OCCUPATION TRIAL ENERGIES 1S 1.000 -9.0000000E+00 1S 1.000 -9.0000000E+00 2S 1.000 -2.2500000E+00 N 2S 1.000 -2.2500000E+00 N 2P* 1.000 -2.2500000E+00 N 2P* 0.000 -2.2500000E+00 N 2P 1.000 -2.2500000E+00 N 2P 0.000 -2.2500000E+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 16.1634080814906 A.U. C RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 6.99E-01 1.652043E+00 -1.045151E+00 -6.150344E-01 7.72E-01 -1.00E+00 0.000000E+00 1.009141E+00 1S -20.08527 -20.08527 2S -1.61768 -1.61768 2P* -1.02547 -1.02547 2P -1.02470 -1.02470 2 350 2 4.65E-01 1.694926E+00 -8.777797E-01 -5.989749E-01 2.63E-01 3.10E-02 6.818321E-01 6.508587E-01 1S -20.00161 -19.98024 2S -1.41928 -1.35605 2P* -0.81669 -0.75552 2P -0.81597 -0.75482 3 350 3 4.46E-02 1.738922E+00 -6.084157E-01 -5.824637E-01 6.06E-01 -5.00E-02 1.582566E-01 2.082713E-01 1S -20.01466 -19.95795 2S -1.10162 -0.90646 2P* -0.48004 -0.29783 2P -0.47936 -0.29722 4 350 4 1.47E-02 1.761346E+00 -5.680895E-01 -5.765437E-01 1.74E-01 1.95E-02 6.342354E-01 6.146932E-01 1S -19.94391 -19.88183 2S -1.05551 -0.85089 2P* -0.43404 -0.24604 2P -0.43338 -0.24547 5 350 5 1.57E-03 1.761346E+00 -5.732369E-01 -5.741374E-01 4.47E-02 -4.10E-03 6.183378E-01 6.224339E-01 1S -19.96813 -19.90744 2S -1.06582 -0.86308 2P* -0.44391 -0.25702 2P -0.44325 -0.25645 6 350 6 2.94E-04 3.799487E+00 -1.164925E-01 -1.167869E-01 4.49E-03 -3.50E-04 6.187892E-01 6.191388E-01 1S -19.97363 -19.91275 2S -1.06725 -0.86443 2P* -0.44516 -0.25818 2P -0.44449 -0.25760 7 350 7 1.66E-04 2.027945E+00 -4.986195E-01 -4.985369E-01 3.79E-04 -9.78E-05 6.558688E-01 6.559666E-01 1S -19.97591 -19.91483 2S -1.06753 -0.86452 2P* -0.44532 -0.25820 2P -0.44466 -0.25762 8 350 8 1.29E-04 2.027945E+00 -4.985885E-01 -4.985240E-01 2.23E-04 4.57E-05 6.115641E-01 6.115184E-01 1S -19.97627 -19.91513 2S -1.06756 -0.86447 2P* -0.44533 -0.25814 2P -0.44467 -0.25757 9 350 9 2.58E-05 1.761346E+00 -5.737377E-01 -5.737525E-01 5.38E-04 9.34E-05 6.076272E-01 6.075339E-01 1S -19.97617 -19.91495 2S -1.06752 -0.86432 2P* -0.44527 -0.25800 2P -0.44461 -0.25743 10 350 10 1.59E-05 1.652043E+00 -7.566471E-01 -7.566351E-01 6.51E-05 -6.00E-06 6.465382E-01 6.465442E-01 1S -19.97618 -19.91497 2S -1.06754 -0.86434 2P* -0.44529 -0.25802 2P -0.44462 -0.25745 11 350 11 9.78E-06 1.652043E+00 -7.566426E-01 -7.566352E-01 5.78E-06 4.02E-06 6.189727E-01 6.189687E-01 1S -19.97615 -19.91494 2S -1.06754 -0.86434 2P* -0.44528 -0.25802 2P -0.44462 -0.25744 12 350 12 1.55E-06 2.027945E+00 -4.985245E-01 -4.985237E-01 7.57E-06 3.73E-06 6.296344E-01 6.296307E-01 1S -19.97615 -19.91493 2S -1.06754 -0.86433 2P* -0.44529 -0.25802 2P -0.44462 -0.25744 13 350 13 9.80E-07 1.761346E+00 -5.737479E-01 -5.737485E-01 6.52E-06 1.38E-06 6.226097E-01 6.226083E-01 1S -19.97614 -19.91493 2S -1.06754 -0.86433 2P* -0.44528 -0.25802 2P -0.44462 -0.25744 14 350 14 3.53E-07 1.761346E+00 -5.737481E-01 -5.737483E-01 2.17E-06 -2.39E-07 6.152336E-01 6.152339E-01 1S -19.97615 -19.91493 2S -1.06754 -0.86433 2P* -0.44529 -0.25802 2P -0.44462 -0.25744 15 350 15 2.25E-07 1.673347E+00 -7.374158E-01 -7.374156E-01 1.76E-07 -3.99E-08 6.702830E-01 6.702831E-01 1S -19.97615 -19.91493 2S -1.06754 -0.86433 2P* -0.44529 -0.25802 2P -0.44462 -0.25744 C RHFS FOR SPIN 1 R-MT= 2.19000 R*V= -1.85980 V= -0.84923 FOR SPIN 2 R-MT= 2.19000 R*V= -1.52203 V= -0.69499 TOTAL CHARGE FOR SPIN 1 : 4.00000000000025 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 3.31543793653791 TOTAL CHARGE FOR SPIN 2 : 2.00000000000027 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 1.81034785786690 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 E-up(Ry) E-dn(Ry) Occupancy q/sphere core-state 1S -19.976146 -19.914930 1.00 1.00 1.0000 T 2S -1.067541 -0.864333 1.00 1.00 0.8220 F 2P* -0.445285 -0.258017 1.00 0.00 0.7411 F 2P -0.444623 -0.257441 1.00 0.00 0.7407 F TOTAL CORE-CHARGE: 2.000000 TOTAL CORE-CHARGE INSIDE SPHERE: 2.000000 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.000000 TOTAL ENERGY (RYD): -75.280107 SUM OF EI:-4.2712857E+01 NUC:-1.7592457E+02 COUL:-1.0491648E+02 V-XC SPIN 1:-7.5763412E+00 E-XC SPIN 1:-5.8568311E+00 V-XC SPIN 2:-5.2746028E+00 E-XC SPIN 2:-4.0573168E+00 C RHFS ORTHOGONALITY INTEGRALS 2S 1S 0.0000000 2S 1S 0.0000000