Am 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 0.0095/95 AND INCREMENT 0.0130 ORBITAL OCCUPATION TRIAL ENERGIES 1S 1.000 -2.2562500E+03 1S 1.000 -2.2562500E+03 2S 1.000 -5.6406250E+02 2S 1.000 -5.6406250E+02 2P* 1.000 -5.6406250E+02 2P* 1.000 -5.6406250E+02 2P 2.000 -5.6406250E+02 2P 2.000 -5.6406250E+02 3S 1.000 -2.5069444E+02 3S 1.000 -2.5069444E+02 3P* 1.000 -2.5069444E+02 3P* 1.000 -2.5069444E+02 3P 2.000 -2.5069444E+02 3P 2.000 -2.5069444E+02 3D* 2.000 -2.5069444E+02 3D* 2.000 -2.5069444E+02 3D 3.000 -2.5069444E+02 3D 3.000 -2.5069444E+02 4S 1.000 -1.4101562E+02 4S 1.000 -1.4101562E+02 4P* 1.000 -1.4101562E+02 4P* 1.000 -1.4101562E+02 4P 2.000 -1.4101562E+02 4P 2.000 -1.4101562E+02 4D* 2.000 -1.4101562E+02 4D* 2.000 -1.4101562E+02 4D 3.000 -1.4101562E+02 4D 3.000 -1.4101562E+02 5S 1.000 -9.0250000E+01 5S 1.000 -9.0250000E+01 5P* 1.000 -9.0250000E+01 5P* 1.000 -9.0250000E+01 5P 2.000 -9.0250000E+01 5P 2.000 -9.0250000E+01 4F* 3.000 -1.4101562E+02 4F* 3.000 -1.4101562E+02 4F 4.000 -1.4101562E+02 4F 4.000 -1.4101562E+02 5D* 2.000 -9.0250000E+01 5D* 2.000 -9.0250000E+01 5D 3.000 -9.0250000E+01 5D 3.000 -9.0250000E+01 6S 1.000 -6.2673611E+01 6S 1.000 -6.2673611E+01 6P* 1.000 -6.2673611E+01 6P* 1.000 -6.2673611E+01 6P 2.000 -6.2673611E+01 6P 2.000 -6.2673611E+01 5F* 3.000 -9.0250000E+01 N 5F* 0.000 -9.0250000E+01 N 5F 3.000 -9.0250000E+01 N 5F 0.000 -9.0250000E+01 N 6D* 1.000 -6.2673611E+01 N 6D* 0.000 -6.2673611E+01 N 7S 1.000 -4.6045918E+01 N 7S 1.000 -4.6045918E+01 N A RELATIVE ENERGY PRESSION OF 1.00E-08 IS USED IN 50 ATTEMPTS IEX= 13 ICUT= 1 IPRAT= 0 THE PRATT SCHEME IS USED 925 RADIAL MESH POINTS REACH UP TO 16.1363527934266 A.U. Am RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 8.29E-01 3.186297E+00 -5.788813E-01 -3.164894E-01 1.05E+00 -1.00E+00 0.000000E+00 1.001014E+00 1S -9261.78613 -9261.78613 2S -1769.10324 -1769.10324 2P* -1714.88100 -1714.88100 2P -1378.77188 -1378.77188 3S -457.30838 -457.30838 3P* -431.21479 -431.21479 3P -352.63162 -352.63162 3D* -310.25015 -310.25015 3D -294.36006 -294.36006 4S -122.24724 -122.24724 4P* -110.05185 -110.05185 4P -88.70710 -88.70710 4D* -68.98868 -68.98868 4D -65.00175 -65.00175 5S -28.48165 -28.48165 5P* -23.47841 -23.47841 5P -18.10752 -18.10752 4F* -38.81476 -38.81476 4F -37.71455 -37.71455 5D* -10.63311 -10.63311 5D -9.81066 -9.81066 6S -4.96005 -4.96005 6P* -3.41124 -3.41124 6P -2.45701 -2.45701 5F* -1.61087 -1.61087 5F -1.49263 -1.49263 6D* -0.70545 -0.70545 7S -0.70753 -0.70753 2 350 2 4.15E-01 3.581060E+00 -3.968510E-01 -2.804879E-01 6.18E-01 1.31E-01 6.062436E-01 4.752490E-01 1S -9241.74381 -9241.74379 2S -1756.48154 -1756.48000 2P* -1699.97256 -1699.97164 2P -1365.68646 -1365.68483 3S -450.10047 -450.08210 3P* -423.42417 -423.40798 3P -345.55941 -345.53933 3D* -302.77958 -302.76485 3D -287.13375 -287.11795 4S -118.12188 -118.11085 4P* -105.78556 -105.77378 4P -84.92286 -84.91352 4D* -65.14902 -65.13766 4D -61.30120 -61.29006 5S -26.70982 -26.64769 5P* -21.74021 -21.67404 5P -16.60930 -16.52911 4F* -35.09870 -35.08110 4F -34.05786 -34.04025 5D* -9.28454 -9.19770 5D -8.51896 -8.42989 6S -4.26128 -4.18511 6P* -2.78896 -2.72129 6P -1.94646 -1.89127 5F* -0.74405 -0.66128 5F -0.65119 -0.56969 6D* -0.40012 -0.37193 7S -0.51384 -0.49836 3 350 3 1.46E-01 3.675225E+00 -3.153835E-01 -2.753014E-01 4.84E-01 3.98E-02 5.272441E-01 4.874017E-01 1S -9219.48831 -9219.48839 2S -1746.03650 -1746.03445 2P* -1685.91478 -1685.91366 2P -1354.43144 -1354.42923 3S -445.91289 -445.88299 3P* -418.49412 -418.46774 3P -341.35386 -341.32104 3D* -298.52495 -298.50100 3D -283.12356 -283.09783 4S -116.14776 -116.12934 4P* -103.63683 -103.61729 4P -83.12117 -83.10597 4D* -63.38028 -63.36176 4D -59.63310 -59.61503 5S -26.13635 -26.03472 5P* -21.15722 -21.04792 5P -16.14447 -16.00973 4F* -33.55291 -33.52410 4F -32.54607 -32.51727 5D* -8.89256 -8.74399 5D -8.15079 -7.99772 6S -4.04876 -3.90576 6P* -2.58925 -2.45947 6P -1.77483 -1.66389 5F* -0.52757 -0.37886 5F -0.44076 -0.29400 6D* -0.27423 -0.20646 7S -0.40299 -0.35521 4 350 4 4.19E-02 2.158747E+00 -1.056658E+00 -1.014136E+00 3.40E-01 -1.98E-02 1.487833E-01 1.685918E-01 1S -9212.67163 -9212.67177 2S -1742.54779 -1742.54549 2P* -1681.34488 -1681.34368 2P -1350.71367 -1350.71116 3S -444.77764 -444.74156 3P* -417.12850 -417.09667 3P -340.22708 -340.18737 3D* -297.32318 -297.29428 3D -282.01422 -281.98315 4S -115.72417 -115.70146 4P* -103.16180 -103.13779 4P -82.75486 -82.73651 4D* -63.01549 -62.99315 4D -59.30195 -59.28026 5S -26.15298 -26.03186 5P* -21.16749 -21.03648 5P -16.17519 -16.01169 4F* -33.28916 -33.25439 4F -32.29267 -32.25794 5D* -8.92709 -8.74473 5D -8.18693 -7.99841 6S -4.04446 -3.85586 6P* -2.57478 -2.40026 6P -1.75109 -1.59755 5F* -0.54999 -0.35735 5F -0.46043 -0.26941 6D* -0.22970 -0.13621 7S -0.35289 -0.29212 5 350 5 2.46E-02 4.024732E+00 -2.437945E-01 -2.499549E-01 2.84E-01 4.15E-02 5.712505E-01 5.297336E-01 1S -9212.07349 -9212.07368 2S -1741.70482 -1741.70228 2P* -1680.45834 -1680.45704 2P -1349.83967 -1349.83688 3S -444.38817 -444.34398 3P* -416.69868 -416.65983 3P -339.85229 -339.80334 3D* -296.84943 -296.81416 3D -281.56464 -281.52665 4S -115.49885 -115.46914 4P* -102.93029 -102.89903 4P -82.55754 -82.53405 4D* -62.80613 -62.77776 4D -59.10374 -59.07643 5S -26.15837 -26.01875 5P* -21.17338 -21.02237 5P -16.18516 -15.99666 4F* -33.11573 -33.07222 4F -32.12335 -32.08004 5D* -8.93253 -8.72175 5D -8.19096 -7.97283 6S -4.01966 -3.78752 6P* -2.54443 -2.32706 6P -1.71491 -1.52313 5F* -0.53984 -0.31015 5F -0.44861 -0.22058 6D* -0.19496 -0.09756 7S -0.33039 -0.27570 6 350 6 1.26E-02 3.821135E+00 -2.584925E-01 -2.617914E-01 9.48E-02 -6.26E-03 2.421843E-01 2.484466E-01 1S -9212.20400 -9212.20421 2S -1741.68201 -1741.67948 2P* -1680.46920 -1680.46792 2P -1349.81790 -1349.81509 3S -444.32526 -444.27767 3P* -416.63342 -416.59166 3P -339.79414 -339.74139 3D* -296.77160 -296.73377 3D -281.48744 -281.44664 4S -115.46729 -115.43578 4P* -102.89887 -102.86569 4P -82.53392 -82.50937 4D* -62.77980 -62.74991 4D -59.07913 -59.05044 5S -26.17669 -26.02243 5P* -21.19203 -21.02427 5P -16.20380 -15.99150 4F* -33.08907 -33.04271 4F -32.09787 -32.05165 5D* -8.94744 -8.70774 5D -8.20464 -7.95594 6S -4.01717 -3.76000 6P* -2.54367 -2.30946 6P -1.71770 -1.51951 5F* -0.54515 -0.28860 5F -0.45357 -0.19967 6D* -0.20224 -0.10473 7S -0.33681 -0.27982 7 350 7 1.76E-03 1.823609E+00 -1.710492E+00 -1.707489E+00 6.79E-02 3.70E-03 1.527624E-01 1.490626E-01 1S -9212.32133 -9212.32150 2S -1741.70580 -1741.70333 2P* -1680.51463 -1680.51338 2P -1349.84487 -1349.84211 3S -444.32076 -444.27240 3P* -416.63209 -416.58968 3P -339.79146 -339.73788 3D* -296.76491 -296.72654 3D -281.48018 -281.43880 4S -115.46930 -115.43767 4P* -102.90183 -102.86852 4P -82.53763 -82.51307 4D* -62.78286 -62.75293 4D -59.08239 -59.05370 5S -26.18996 -26.03340 5P* -21.20568 -21.03525 5P -16.21758 -16.00132 4F* -33.09083 -33.04415 4F -32.09989 -32.05335 5D* -8.95979 -8.71587 5D -8.21654 -7.96350 6S -4.01979 -3.76337 6P* -2.54634 -2.31413 6P -1.72099 -1.52615 5F* -0.55192 -0.29381 5F -0.46008 -0.20487 6D* -0.20694 -0.11184 7S -0.34142 -0.28575 8 350 8 1.72E-03 4.024732E+00 -2.485940E-01 -2.490220E-01 1.59E-02 1.24E-03 5.168502E-01 5.156127E-01 1S -9212.31193 -9212.31210 2S -1741.70943 -1741.70702 2P* -1680.51734 -1680.51613 2P -1349.84791 -1349.84519 3S -444.31126 -444.26167 3P* -416.62162 -416.57816 3P -339.78277 -339.72784 3D* -296.75594 -296.71668 3D -281.47097 -281.42863 4S -115.46473 -115.43293 4P* -102.89727 -102.86374 4P -82.53301 -82.50838 4D* -62.77878 -62.74872 4D -59.07815 -59.04936 5S -26.18495 -26.02827 5P* -21.20082 -21.03019 5P -16.21315 -15.99650 4F* -33.08618 -33.03896 4F -32.09528 -32.04824 5D* -8.95607 -8.71152 5D -8.21298 -7.95924 6S -4.01785 -3.76028 6P* -2.54428 -2.31129 6P -1.71876 -1.52372 5F* -0.54942 -0.29046 5F -0.45766 -0.20162 6D* -0.20572 -0.11103 7S -0.34113 -0.28550 9 350 9 9.31E-04 4.024732E+00 -2.487545E-01 -2.489864E-01 3.90E-03 -3.46E-04 5.261472E-01 5.264935E-01 1S -9212.31710 -9212.31727 2S -1741.71894 -1741.71657 2P* -1680.52729 -1680.52610 2P -1349.85746 -1349.85477 3S -444.31535 -444.26620 3P* -416.62560 -416.58251 3P -339.78640 -339.73195 3D* -296.75995 -296.72102 3D -281.47473 -281.43274 4S -115.46643 -115.43467 4P* -102.89880 -102.86533 4P -82.53456 -82.50996 4D* -62.78020 -62.75019 4D -59.07953 -59.05077 5S -26.18582 -26.02903 5P* -21.20169 -21.03090 5P -16.21424 -15.99728 4F* -33.08726 -33.04022 4F -32.09634 -32.04947 5D* -8.95721 -8.71225 5D -8.21414 -7.95997 6S -4.01867 -3.76118 6P* -2.54497 -2.31218 6P -1.71931 -1.52456 5F* -0.55039 -0.29123 5F -0.45860 -0.20239 6D* -0.20611 -0.11146 7S -0.34151 -0.28578 10 350 10 2.40E-04 1.686999E+00 -2.090093E+00 -2.089593E+00 2.41E-03 1.58E-04 1.313818E-01 1.312236E-01 1S -9212.31741 -9212.31757 2S -1741.71960 -1741.71725 2P* -1680.52750 -1680.52633 2P -1349.85797 -1349.85531 3S -444.31535 -444.26638 3P* -416.62573 -416.58280 3P -339.78630 -339.73204 3D* -296.76036 -296.72157 3D -281.47508 -281.43324 4S -115.46632 -115.43457 4P* -102.89870 -102.86525 4P -82.53444 -82.50984 4D* -62.78012 -62.75012 4D -59.07944 -59.05071 5S -26.18572 -26.02878 5P* -21.20164 -21.03066 5P -16.21437 -15.99708 4F* -33.08703 -33.04006 4F -32.09611 -32.04931 5D* -8.95746 -8.71207 5D -8.21444 -7.95981 6S -4.01888 -3.76135 6P* -2.54510 -2.31242 6P -1.71937 -1.52488 5F* -0.55068 -0.29127 5F -0.45889 -0.20245 6D* -0.20622 -0.11173 7S -0.34168 -0.28600 11 350 11 3.88E-05 3.270081E+00 -3.893568E-01 -3.893719E-01 9.33E-04 -8.23E-05 5.536660E-01 5.537483E-01 1S -9212.31790 -9212.31806 2S -1741.72066 -1741.71834 2P* -1680.52827 -1680.52712 2P -1349.85892 -1349.85628 3S -444.31506 -444.26625 3P* -416.62557 -416.58279 3P -339.78590 -339.73183 3D* -296.76047 -296.72182 3D -281.47511 -281.43341 4S -115.46603 -115.43430 4P* -102.89841 -102.86498 4P -82.53413 -82.50955 4D* -62.77984 -62.74986 4D -59.07915 -59.05043 5S -26.18533 -26.02829 5P* -21.20131 -21.03019 5P -16.21424 -15.99668 4F* -33.08653 -33.03964 4F -32.09561 -32.04888 5D* -8.95745 -8.71172 5D -8.21447 -7.95948 6S -4.01883 -3.76133 6P* -2.54500 -2.31248 6P -1.71924 -1.52500 5F* -0.55071 -0.29114 5F -0.45892 -0.20234 6D* -0.20619 -0.11183 7S -0.34172 -0.28606 12 350 12 3.78E-05 4.024732E+00 -2.489854E-01 -2.489760E-01 3.39E-04 -5.20E-05 5.267059E-01 5.267580E-01 1S -9212.31829 -9212.31845 2S -1741.72103 -1741.71871 2P* -1680.52863 -1680.52748 2P -1349.85929 -1349.85665 3S -444.31539 -444.26661 3P* -416.62592 -416.58316 3P -339.78622 -339.73218 3D* -296.76082 -296.72220 3D -281.47546 -281.43378 4S -115.46626 -115.43453 4P* -102.89864 -102.86521 4P -82.53436 -82.50978 4D* -62.78007 -62.75010 4D -59.07938 -59.05067 5S -26.18547 -26.02842 5P* -21.20145 -21.03030 5P -16.21437 -15.99676 4F* -33.08675 -33.03987 4F -32.09583 -32.04911 5D* -8.95757 -8.71178 5D -8.21459 -7.95953 6S -4.01892 -3.76138 6P* -2.54507 -2.31254 6P -1.71929 -1.52508 5F* -0.55081 -0.29118 5F -0.45902 -0.20238 6D* -0.20623 -0.11187 7S -0.34175 -0.28607 13 350 13 8.30E-06 1.406723E+00 -3.320312E+00 -3.320339E+00 3.25E-04 1.59E-05 5.104727E-01 5.104567E-01 1S -9212.31811 -9212.31827 2S -1741.72086 -1741.71854 2P* -1680.52846 -1680.52731 2P -1349.85912 -1349.85648 3S -444.31526 -444.26647 3P* -416.62578 -416.58301 3P -339.78610 -339.73205 3D* -296.76068 -296.72205 3D -281.47532 -281.43364 4S -115.46618 -115.43445 4P* -102.89856 -102.86514 4P -82.53429 -82.50970 4D* -62.77999 -62.75002 4D -59.07930 -59.05059 5S -26.18541 -26.02835 5P* -21.20139 -21.03023 5P -16.21431 -15.99668 4F* -33.08667 -33.03979 4F -32.09575 -32.04903 5D* -8.95751 -8.71170 5D -8.21454 -7.95945 6S -4.01887 -3.76132 6P* -2.54503 -2.31249 6P -1.71925 -1.52504 5F* -0.55076 -0.29112 5F -0.45897 -0.20232 6D* -0.20621 -0.11185 7S -0.34173 -0.28606 14 350 14 5.11E-06 4.024732E+00 -2.489811E-01 -2.489798E-01 1.70E-05 -9.24E-07 9.238439E-01 9.238448E-01 1S -9212.31811 -9212.31827 2S -1741.72082 -1741.71850 2P* -1680.52842 -1680.52727 2P -1349.85908 -1349.85645 3S -444.31523 -444.26644 3P* -416.62576 -416.58299 3P -339.78608 -339.73202 3D* -296.76066 -296.72202 3D -281.47530 -281.43362 4S -115.46619 -115.43446 4P* -102.89857 -102.86514 4P -82.53429 -82.50971 4D* -62.78000 -62.75002 4D -59.07931 -59.05059 5S -26.18541 -26.02834 5P* -21.20139 -21.03023 5P -16.21431 -15.99668 4F* -33.08668 -33.03980 4F -32.09576 -32.04904 5D* -8.95752 -8.71169 5D -8.21454 -7.95944 6S -4.01887 -3.76132 6P* -2.54503 -2.31249 6P -1.71925 -1.52504 5F* -0.55076 -0.29111 5F -0.45897 -0.20231 6D* -0.20621 -0.11185 7S -0.34173 -0.28606 15 350 15 1.30E-06 1.971281E+00 -1.313559E+00 -1.313561E+00 6.06E-05 2.76E-06 9.193360E-01 9.193332E-01 1S -9212.31801 -9212.31817 2S -1741.72076 -1741.71844 2P* -1680.52836 -1680.52720 2P -1349.85902 -1349.85638 3S -444.31519 -444.26640 3P* -416.62571 -416.58294 3P -339.78604 -339.73198 3D* -296.76062 -296.72197 3D -281.47526 -281.43357 4S -115.46619 -115.43445 4P* -102.89856 -102.86514 4P -82.53429 -82.50970 4D* -62.77999 -62.75002 4D -59.07931 -59.05059 5S -26.18541 -26.02834 5P* -21.20139 -21.03022 5P -16.21431 -15.99667 4F* -33.08668 -33.03979 4F -32.09576 -32.04903 5D* -8.95752 -8.71168 5D -8.21454 -7.95943 6S -4.01887 -3.76131 6P* -2.54502 -2.31248 6P -1.71925 -1.52503 5F* -0.55076 -0.29110 5F -0.45897 -0.20230 6D* -0.20620 -0.11185 7S -0.34173 -0.28605 16 350 16 5.61E-07 1.731359E+00 -1.954238E+00 -1.954237E+00 6.51E-06 -5.21E-07 5.216322E-01 5.216327E-01 1S -9212.31801 -9212.31817 2S -1741.72076 -1741.71844 2P* -1680.52836 -1680.52720 2P -1349.85902 -1349.85638 3S -444.31520 -444.26640 3P* -416.62572 -416.58295 3P -339.78605 -339.73199 3D* -296.76062 -296.72198 3D -281.47526 -281.43358 4S -115.46619 -115.43446 4P* -102.89857 -102.86514 4P -82.53429 -82.50971 4D* -62.78000 -62.75003 4D -59.07931 -59.05059 5S -26.18541 -26.02834 5P* -21.20139 -21.03022 5P -16.21432 -15.99667 4F* -33.08668 -33.03980 4F -32.09576 -32.04904 5D* -8.95752 -8.71168 5D -8.21454 -7.95943 6S -4.01887 -3.76131 6P* -2.54503 -2.31248 6P -1.71925 -1.52503 5F* -0.55076 -0.29110 5F -0.45897 -0.20230 6D* -0.20620 -0.11185 7S -0.34173 -0.28605 17 350 17 4.62E-07 1.920774E+00 -1.408448E+00 -1.408448E+00 4.99E-06 3.41E-07 8.487045E-01 8.487041E-01 1S -9212.31801 -9212.31817 2S -1741.72076 -1741.71844 2P* -1680.52836 -1680.52720 2P -1349.85902 -1349.85638 3S -444.31520 -444.26640 3P* -416.62572 -416.58295 3P -339.78605 -339.73199 3D* -296.76062 -296.72198 3D -281.47526 -281.43357 4S -115.46619 -115.43446 4P* -102.89857 -102.86514 4P -82.53429 -82.50971 4D* -62.78000 -62.75002 4D -59.07931 -59.05059 5S -26.18540 -26.02833 5P* -21.20138 -21.03022 5P -16.21431 -15.99667 4F* -33.08668 -33.03979 4F -32.09576 -32.04903 5D* -8.95752 -8.71168 5D -8.21454 -7.95943 6S -4.01887 -3.76131 6P* -2.54503 -2.31248 6P -1.71925 -1.52503 5F* -0.55076 -0.29110 5F -0.45897 -0.20230 6D* -0.20620 -0.11185 7S -0.34173 -0.28605 18 350 18 2.05E-07 1.896008E+00 -1.458329E+00 -1.458329E+00 1.74E-06 -2.03E-07 5.216327E-01 5.216329E-01 1S -9212.31801 -9212.31817 2S -1741.72076 -1741.71844 2P* -1680.52836 -1680.52720 2P -1349.85902 -1349.85638 3S -444.31520 -444.26640 3P* -416.62572 -416.58295 3P -339.78605 -339.73199 3D* -296.76062 -296.72198 3D -281.47526 -281.43357 4S -115.46619 -115.43446 4P* -102.89857 -102.86514 4P -82.53429 -82.50971 4D* -62.78000 -62.75002 4D -59.07931 -59.05059 5S -26.18541 -26.02833 5P* -21.20139 -21.03022 5P -16.21431 -15.99667 4F* -33.08668 -33.03979 4F -32.09576 -32.04903 5D* -8.95752 -8.71168 5D -8.21454 -7.95943 6S -4.01887 -3.76131 6P* -2.54503 -2.31248 6P -1.71925 -1.52503 5F* -0.55076 -0.29110 5F -0.45897 -0.20230 6D* -0.20620 -0.11185 7S -0.34173 -0.28605 19 350 19 1.18E-07 1.731359E+00 -1.954237E+00 -1.954237E+00 6.12E-07 -1.03E-07 5.267437E-01 5.267438E-01 1S -9212.31801 -9212.31817 2S -1741.72076 -1741.71844 2P* -1680.52836 -1680.52720 2P -1349.85902 -1349.85638 3S -444.31520 -444.26640 3P* -416.62572 -416.58295 3P -339.78605 -339.73199 3D* -296.76062 -296.72198 3D -281.47526 -281.43357 4S -115.46619 -115.43446 4P* -102.89857 -102.86514 4P -82.53429 -82.50971 4D* -62.78000 -62.75002 4D -59.07931 -59.05059 5S -26.18541 -26.02833 5P* -21.20139 -21.03022 5P -16.21431 -15.99667 4F* -33.08668 -33.03979 4F -32.09576 -32.04903 5D* -8.95752 -8.71168 5D -8.21454 -7.95943 6S -4.01887 -3.76131 6P* -2.54503 -2.31248 6P -1.71925 -1.52504 5F* -0.55076 -0.29110 5F -0.45897 -0.20230 6D* -0.20620 -0.11185 7S -0.34173 -0.28605 20 350 20 2.05E-08 3.356069E+00 -3.676354E-01 -3.676354E-01 5.14E-07 -7.84E-08 5.360184E-01 5.360185E-01 1S -9212.31801 -9212.31817 2S -1741.72076 -1741.71844 2P* -1680.52836 -1680.52720 2P -1349.85902 -1349.85638 3S -444.31520 -444.26640 3P* -416.62572 -416.58295 3P -339.78605 -339.73199 3D* -296.76062 -296.72198 3D -281.47526 -281.43357 4S -115.46619 -115.43446 4P* -102.89857 -102.86514 4P -82.53429 -82.50971 4D* -62.78000 -62.75002 4D -59.07931 -59.05059 5S -26.18541 -26.02833 5P* -21.20139 -21.03022 5P -16.21431 -15.99667 4F* -33.08668 -33.03979 4F -32.09576 -32.04903 5D* -8.95752 -8.71168 5D -8.21454 -7.95943 6S -4.01887 -3.76131 6P* -2.54503 -2.31248 6P -1.71925 -1.52504 5F* -0.55076 -0.29110 5F -0.45897 -0.20230 6D* -0.20620 -0.11185 7S -0.34173 -0.28605 21 350 21 1.12E-08 2.130912E+00 -1.136924E+00 -1.136924E+00 1.40E-07 -1.91E-08 5.360185E-01 5.360185E-01 1S -9212.31801 -9212.31817 2S -1741.72076 -1741.71844 2P* -1680.52836 -1680.52720 2P -1349.85902 -1349.85638 3S -444.31520 -444.26640 3P* -416.62572 -416.58295 3P -339.78605 -339.73199 3D* -296.76062 -296.72198 3D -281.47526 -281.43357 4S -115.46619 -115.43446 4P* -102.89857 -102.86514 4P -82.53429 -82.50971 4D* -62.78000 -62.75002 4D -59.07931 -59.05059 5S -26.18541 -26.02833 5P* -21.20139 -21.03022 5P -16.21431 -15.99667 4F* -33.08668 -33.03979 4F -32.09576 -32.04903 5D* -8.95752 -8.71168 5D -8.21454 -7.95943 6S -4.01887 -3.76131 6P* -2.54503 -2.31248 6P -1.71925 -1.52504 5F* -0.55076 -0.29110 5F -0.45897 -0.20230 6D* -0.20620 -0.11185 7S -0.34173 -0.28605 Am RHFS FOR SPIN 1 R-MT= 2.49000 R*V= -3.76626 V= -1.51256 FOR SPIN 2 R-MT= 2.49000 R*V= -3.50374 V= -1.40713 Am RHFS OCCUPANCY ENERGY(RYD) (R4) (R2) (R) (R-1) (R-3) 1S 1.000 -9.2123180E+03 1.6413221E-07 2.3816517E-04 1.2987305E-02 1.3069691E+02 1S 1.000 -9.2123182E+03 1.6413220E-07 2.3816517E-04 1.2987305E-02 1.3069691E+02 2S 1.000 -1.7417208E+03 2.1918717E-05 3.4917929E-03 5.3710039E-02 3.3249521E+01 2S 1.000 -1.7417184E+03 2.1918280E-05 3.4917681E-03 5.3709875E-02 3.3249613E+01 2P* 1.000 -1.6805284E+03 1.2436515E-05 2.3908606E-03 4.3319098E-02 3.3099924E+01 2P* 1.000 -1.6805272E+03 1.2436277E-05 2.3908452E-03 4.3318986E-02 3.3099979E+01 2P 2.000 -1.3498590E+03 2.4839655E-05 3.5529549E-03 5.3979016E-02 2.3652784E+01 3.9728750E+04 2P 2.000 -1.3498564E+03 2.4838781E-05 3.5529109E-03 5.3978741E-02 2.3652864E+01 3.9729015E+04 3S 1.000 -4.4431520E+02 7.7903939E-04 2.2622988E-02 1.4007562E-01 1.2038289E+01 3S 1.000 -4.4426640E+02 7.7892435E-04 2.2621077E-02 1.4006927E-01 1.2039125E+01 3P* 1.000 -4.1662572E+02 6.5777969E-04 2.0270576E-02 1.3139404E-01 1.1918675E+01 3P* 1.000 -4.1658295E+02 6.5765745E-04 2.0268492E-02 1.3138689E-01 1.1919518E+01 3P 2.000 -3.3978605E+02 1.0877806E-03 2.6356717E-02 1.5052122E-01 9.4159143E+00 9.9931920E+03 3P 2.000 -3.3973199E+02 1.0876502E-03 2.6354539E-02 1.5051409E-01 9.4165258E+00 9.9946901E+03 3D* 2.000 -2.9676062E+02 6.8260047E-04 1.9693585E-02 1.2953661E-01 9.3197375E+00 1.7842274E+03 3D* 2.000 -2.9672198E+02 6.8242526E-04 1.9690717E-02 1.2952702E-01 9.3203901E+00 1.7845485E+03 3D 3.000 -2.8147526E+02 7.8663867E-04 2.1301615E-02 1.3512538E-01 8.8332754E+00 1.3466832E+03 3D 3.000 -2.8143357E+02 7.8645373E-04 2.1298645E-02 1.3511564E-01 8.8338919E+00 1.3469263E+03 4S 1.000 -1.1546619E+02 1.5551623E-02 1.0418998E-01 3.0356146E-01 5.1609845E+00 4S 1.000 -1.1543446E+02 1.5553495E-02 1.0420531E-01 3.0359051E-01 5.1598829E+00 4P* 1.000 -1.0289857E+02 1.5729143E-02 1.0358094E-01 3.0144193E-01 5.0425108E+00 4P* 1.000 -1.0286514E+02 1.5730449E-02 1.0359659E-01 3.0147294E-01 5.0413796E+00 4P 2.000 -8.2534290E+01 2.4737871E-02 1.3036949E-01 3.3876120E-01 4.1835643E+00 2.6847351E+03 4P 2.000 -8.2509706E+01 2.4720920E-02 1.3035062E-01 3.3875144E-01 4.1832089E+00 2.6839587E+03 4D* 2.000 -6.2779996E+01 2.5468423E-02 1.2867172E-01 3.3416898E-01 4.0066510E+00 4.5294134E+02 4D* 2.000 -6.2750023E+01 2.5438952E-02 1.2863828E-01 3.3414882E-01 4.0062839E+00 4.5277053E+02 4D 3.000 -5.9079309E+01 2.8799808E-02 1.3704057E-01 3.4516123E-01 3.8355701E+00 3.3230364E+02 4D 3.000 -5.9050592E+01 2.8754652E-02 1.3698222E-01 3.4511447E-01 3.8354775E+00 3.3222069E+02 5S 1.000 -2.6185405E+01 2.7056482E-01 4.3968513E-01 6.2706066E-01 2.3077935E+00 5S 1.000 -2.6028335E+01 2.6788511E-01 4.3757576E-01 6.2554176E-01 2.3155003E+00 5P* 1.000 -2.1201385E+01 3.2079401E-01 4.7465168E-01 6.5008941E-01 2.1930332E+00 5P* 1.000 -2.1030218E+01 3.1711589E-01 4.7197932E-01 6.4823188E-01 2.2015163E+00 5P 2.000 -1.6214314E+01 5.0900903E-01 5.9749920E-01 7.2965656E-01 1.8715703E+00 6.5458439E+02 5P 2.000 -1.5996668E+01 5.0329292E-01 5.9398508E-01 7.2742206E-01 1.8792728E+00 6.6104111E+02 4F* 3.000 -3.3086678E+01 2.9045517E-02 1.2824165E-01 3.3137724E-01 3.5809412E+00 8.3709098E+01 4F* 3.000 -3.3039794E+01 2.8945672E-02 1.2813134E-01 3.3129127E-01 3.5810674E+00 8.3697707E+01 4F 4.000 -3.2095759E+01 3.0813184E-02 1.3226862E-01 3.3673116E-01 3.5166822E+00 7.8003706E+01 4F 4.000 -3.2049035E+01 3.0696285E-02 1.3213709E-01 3.3662515E-01 3.5169250E+00 7.7997300E+01 5D* 2.000 -8.9575195E+00 8.2983618E-01 7.4280493E-01 8.0888291E-01 1.6515627E+00 9.2676692E+01 5D* 2.000 -8.7116778E+00 8.2115283E-01 7.3803957E-01 8.0603353E-01 1.6596462E+00 9.3839740E+01 5D 3.000 -8.2145419E+00 9.5105650E-01 7.9438515E-01 8.3648408E-01 1.5861950E+00 6.6947016E+01 5D 3.000 -7.9594280E+00 9.4304301E-01 7.8986669E-01 8.3379426E-01 1.5934995E+00 6.7753300E+01 6S 1.000 -4.0188683E+00 6.3693073E+00 2.1059747E+00 1.3729357E+00 9.7692970E-01 6S 1.000 -3.7613098E+00 6.6206313E+00 2.1407119E+00 1.3836085E+00 9.6777663E-01 6P* 1.000 -2.5450256E+00 1.0333298E+01 2.6337829E+00 1.5302259E+00 8.6632624E-01 6P* 1.000 -2.3124804E+00 1.1044874E+01 2.7085426E+00 1.5504805E+00 8.5317517E-01 6P 2.000 -1.7192494E+00 1.9333261E+01 3.5683653E+00 1.7786725E+00 7.2725089E-01 1.0238475E+02 6P 2.000 -1.5250352E+00 2.1332209E+01 3.7199324E+00 1.8137314E+00 7.1164271E-01 9.6659756E+01 5F* 3.000 -5.5076052E-01 8.4991265E+00 1.9405991E+00 1.2552673E+00 1.0660494E+00 8.2004915E+00 5F* 0.000 -2.9110044E-01 1.2264224E+01 2.1544830E+00 1.3036678E+00 1.0453339E+00 7.9731401E+00 5F 3.000 -4.5897017E-01 1.0134844E+01 2.0812328E+00 1.2954374E+00 1.0358895E+00 7.4074217E+00 5F 0.000 -2.0230034E-01 1.6564215E+01 2.3891110E+00 1.3611874E+00 1.0093640E+00 7.1222876E+00 6D* 1.000 -2.0620455E-01 2.2787245E+02 1.0604682E+01 2.9655182E+00 4.4140894E-01 5.8462645E+00 6D* 0.000 -1.1184975E-01 4.7226107E+02 1.4514052E+01 3.4156292E+00 3.9085473E-01 4.3282245E+00 7S 1.000 -3.4173122E-01 4.3268793E+02 1.6616475E+01 3.8297348E+00 3.2817814E-01 7S 1.000 -2.8605308E-01 5.5347032E+02 1.8623701E+01 4.0468465E+00 3.0949681E-01 TOTAL CHARGE FOR SPIN 1 : 51.0000012251157 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 48.9771956901519 TOTAL CHARGE FOR SPIN 2 : 44.0000012251177 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 42.7626953129432 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: 77.999038 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.000964 TOTAL ENERGY (RYD): -61042.134883 SUM OF EI:-3.8717958E+04 NUC:-1.5900096E+05 COUL:-1.1372388E+05 V-XC SPIN 1:-6.7646732E+02 E-XC SPIN 1:-5.1673693E+02 V-XC SPIN 2:-6.5504183E+02 E-XC SPIN 2:-5.0040717E+02 Am 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= 13 ICUT= 1 IPRAT= 0 THE PRATT SCHEME IS USED 935 RADIAL MESH POINTS REACH UP TO 15.8406427613162 A.U. N RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 9.13E-01 1.459728E+00 -1.329857E+00 -6.950424E-01 7.71E-01 -1.00E+00 0.000000E+00 1.018752E+00 1S -28.05160 -28.05160 2S -2.21251 -2.21251 2P* -1.40408 -1.40408 2P -1.40248 -1.40248 2 350 2 6.02E-01 1.497637E+00 -1.089436E+00 -6.799440E-01 2.80E-01 -3.61E-02 2.320268E-01 2.681606E-01 1S -28.02956 -27.99222 2S -1.93513 -1.83091 2P* -1.11192 -1.01164 2P -1.11039 -1.01017 3 350 3 6.21E-02 1.536529E+00 -7.027154E-01 -6.616536E-01 6.37E-01 -6.27E-02 1.628505E-01 2.255901E-01 1S -28.25548 -28.15918 2S -1.51278 -1.19217 2P* -0.66438 -0.36772 2P -0.66289 -0.36641 4 350 4 2.61E-02 1.576432E+00 -6.245302E-01 -6.412432E-01 2.37E-01 2.98E-02 7.083338E-01 6.785499E-01 1S -28.17035 -28.05605 2S -1.43680 -1.09802 2P* -0.58827 -0.28078 2P -0.58684 -0.27958 5 350 5 3.12E-03 1.576432E+00 -6.338257E-01 -6.358091E-01 7.71E-02 -7.71E-03 6.785499E-01 6.862602E-01 1S -28.21688 -28.10612 2S -1.45706 -1.12241 2P* -0.60759 -0.30236 2P -0.60613 -0.30113 6 350 6 5.82E-04 2.992511E+00 -1.821710E-01 -1.827535E-01 8.56E-03 -8.38E-04 6.710791E-01 6.719170E-01 1S -28.22891 -28.11817 2S -1.46025 -1.12539 2P* -0.61049 -0.30494 2P -0.60904 -0.30371 7 350 7 5.34E-04 1.862297E+00 -5.418602E-01 -5.415711E-01 8.14E-04 -1.88E-04 7.274029E-01 7.275908E-01 1S -28.23423 -28.12309 2S -1.46090 -1.12555 2P* -0.61099 -0.30500 2P -0.60953 -0.30377 8 350 8 4.19E-04 1.862297E+00 -5.417518E-01 -5.415248E-01 6.56E-04 1.11E-04 7.006017E-01 7.004906E-01 1S -28.23568 -28.12427 2S -1.46100 -1.12535 2P* -0.61104 -0.30480 2P -0.60959 -0.30357 9 350 9 8.41E-05 1.334448E+00 -1.116429E+00 -1.116335E+00 1.51E-03 2.28E-04 7.035922E-01 7.033644E-01 1S -28.23577 -28.12421 2S -1.46087 -1.12479 2P* -0.61089 -0.30435 2P -0.60944 -0.30311 10 350 10 3.82E-05 1.317451E+00 -1.146796E+00 -1.146752E+00 8.93E-05 3.83E-05 5.632692E-01 5.632309E-01 1S -28.23586 -28.12406 2S -1.46090 -1.12479 2P* -0.61092 -0.30432 2P -0.60946 -0.30309 11 350 11 1.57E-05 1.576432E+00 -6.347331E-01 -6.347431E-01 4.66E-05 1.85E-05 6.633907E-01 6.633722E-01 1S -28.23581 -28.12400 2S -1.46088 -1.12477 2P* -0.61090 -0.30430 2P -0.60944 -0.30307 12 350 12 6.76E-06 9.201370E-01 -2.347510E+00 -2.347526E+00 3.04E-05 -2.38E-06 7.437688E-01 7.437712E-01 1S -28.23581 -28.12401 2S -1.46088 -1.12478 2P* -0.61091 -0.30431 2P -0.60945 -0.30308 13 350 13 3.92E-06 1.115220E+00 -1.614912E+00 -1.614905E+00 1.97E-06 -5.00E-07 7.651138E-01 7.651143E-01 1S -28.23581 -28.12401 2S -1.46089 -1.12478 2P* -0.61091 -0.30431 2P -0.60945 -0.30308 14 350 14 9.31E-07 1.556353E+00 -8.041767E-01 -8.041760E-01 2.38E-06 7.11E-07 7.193174E-01 7.193167E-01 1S -28.23580 -28.12400 2S -1.46089 -1.12478 2P* -0.61091 -0.30431 2P -0.60945 -0.30308 15 350 15 3.34E-07 1.441135E+00 -9.485993E-01 -9.485989E-01 4.88E-07 -1.82E-07 7.476641E-01 7.476643E-01 1S -28.23580 -28.12400 2S -1.46089 -1.12478 2P* -0.61091 -0.30431 2P -0.60945 -0.30308 N RHFS FOR SPIN 1 R-MT= 2.20000 R*V= -1.62357 V= -0.73799 FOR SPIN 2 R-MT= 2.20000 R*V= -1.25248 V= -0.56931 N RHFS OCCUPANCY ENERGY(RYD) (R4) (R2) (R) (R-1) (R-3) 1S 1.000 -2.8235803E+01 1.3564661E-02 7.1690183E-02 2.3011447E-01 6.6331775E+00 1S 1.000 -2.8124003E+01 1.3324019E-02 7.1163234E-02 2.2936882E-01 6.6488128E+00 2S 1.000 -1.4608861E+00 8.3664512E+00 2.0603025E+00 1.3043881E+00 1.1154127E+00 2S 1.000 -1.1247770E+00 1.0708468E+01 2.2774189E+00 1.3634750E+00 1.0711647E+00 2P* 1.000 -6.1090728E-01 1.8641652E+01 2.6947554E+00 1.4335066E+00 9.5997495E-01 2P* 0.000 -3.0431315E-01 4.0311089E+01 3.7133482E+00 1.6481919E+00 8.7396220E-01 2P 2.000 -6.0945105E-01 1.8725039E+01 2.7007434E+00 1.4351146E+00 9.5872617E-01 3.2332087E+00 2P 0.000 -3.0308000E-01 4.0588588E+01 3.7252423E+00 1.6507712E+00 8.7253668E-01 2.7369454E+00 TOTAL CHARGE FOR SPIN 1 : 5.00000000000052 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 4.47054598554482 TOTAL CHARGE FOR SPIN 2 : 2.00000000000052 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 1.89812159575048 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): -109.135587 SUM OF EI:-6.0775279E+01 NUC:-2.5684393E+02 COUL:-1.5248604E+02 V-XC SPIN 1:-1.0856988E+01 E-XC SPIN 1:-8.4584082E+00 V-XC SPIN 2:-6.3892626E+00 E-XC SPIN 2:-4.9692051E+00 N RHFS ORTHOGONALITY INTEGRALS 2S 1S 0.0000000 2S 1S 0.0000000