WARNING: R0 for atom 1 Z= 96.00 too big Cm 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 0.0096/96 AND INCREMENT 0.0129 ORBITAL OCCUPATION TRIAL ENERGIES 1S 1.000 -2.3040000E+03 1S 1.000 -2.3040000E+03 2S 1.000 -5.7600000E+02 2S 1.000 -5.7600000E+02 2P* 1.000 -5.7600000E+02 2P* 1.000 -5.7600000E+02 2P 2.000 -5.7600000E+02 2P 2.000 -5.7600000E+02 3S 1.000 -2.5600000E+02 3S 1.000 -2.5600000E+02 3P* 1.000 -2.5600000E+02 3P* 1.000 -2.5600000E+02 3P 2.000 -2.5600000E+02 3P 2.000 -2.5600000E+02 3D* 2.000 -2.5600000E+02 3D* 2.000 -2.5600000E+02 3D 3.000 -2.5600000E+02 3D 3.000 -2.5600000E+02 4S 1.000 -1.4400000E+02 4S 1.000 -1.4400000E+02 4P* 1.000 -1.4400000E+02 4P* 1.000 -1.4400000E+02 4P 2.000 -1.4400000E+02 4P 2.000 -1.4400000E+02 4D* 2.000 -1.4400000E+02 4D* 2.000 -1.4400000E+02 4D 3.000 -1.4400000E+02 4D 3.000 -1.4400000E+02 5S 1.000 -9.2160000E+01 5S 1.000 -9.2160000E+01 5P* 1.000 -9.2160000E+01 5P* 1.000 -9.2160000E+01 5P 2.000 -9.2160000E+01 5P 2.000 -9.2160000E+01 4F* 3.000 -1.4400000E+02 4F* 3.000 -1.4400000E+02 4F 4.000 -1.4400000E+02 4F 4.000 -1.4400000E+02 5D* 2.000 -9.2160000E+01 5D* 2.000 -9.2160000E+01 5D 3.000 -9.2160000E+01 5D 3.000 -9.2160000E+01 6S 1.000 -6.4000000E+01 6S 1.000 -6.4000000E+01 6P* 1.000 -6.4000000E+01 6P* 1.000 -6.4000000E+01 6P 2.000 -6.4000000E+01 6P 2.000 -6.4000000E+01 5F* 3.000 -9.2160000E+01 N 5F* 0.000 -9.2160000E+01 N 5F 4.000 -9.2160000E+01 N 5F 0.000 -9.2160000E+01 N 6D* 1.000 -6.4000000E+01 N 6D* 0.000 -6.4000000E+01 N 7S 1.000 -4.7020408E+01 N 7S 1.000 -4.7020408E+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 931 RADIAL MESH POINTS REACH UP TO 15.9502733365249 A.U. Cm RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 8.96E-01 3.066819E+00 -6.257665E-01 -3.299815E-01 1.06E+00 -1.00E+00 0.000000E+00 1.000986E+00 1S -9508.70382 -9508.70382 2S -1824.06930 -1824.06930 2P* -1768.88731 -1768.88731 2P -1414.14464 -1414.14464 3S -473.10724 -473.10724 3P* -446.50097 -446.50097 3P -363.31911 -363.31911 3D* -320.24219 -320.24219 3D -303.53169 -303.53169 4S -127.17829 -127.17829 4P* -114.69630 -114.69630 4P -91.99910 -91.99910 4D* -71.86768 -71.86768 4D -67.64751 -67.64751 5S -29.89885 -29.89885 5P* -24.74277 -24.74277 5P -18.98161 -18.98161 4F* -40.89819 -40.89819 4F -39.72467 -39.72467 5D* -11.28334 -11.28334 5D -10.40057 -10.40057 6S -5.27122 -5.27122 6P* -3.65393 -3.65393 6P -2.61172 -2.61172 5F* -1.87704 -1.87704 5F -1.74440 -1.74440 6D* -0.76921 -0.76921 7S -0.74899 -0.74899 2 350 2 4.42E-01 3.488446E+00 -4.146398E-01 -2.875395E-01 6.14E-01 1.43E-01 6.294876E-01 4.866224E-01 1S -9487.12605 -9487.12602 2S -1810.69822 -1810.69641 2P* -1753.09239 -1753.09132 2P -1400.36288 -1400.36093 3S -465.51042 -465.48767 3P* -438.28639 -438.26636 3P -355.89144 -355.86647 3D* -312.39752 -312.37924 3D -295.95112 -295.93147 4S -122.82924 -122.81562 4P* -110.19622 -110.18165 4P -88.01246 -88.00095 4D* -67.82101 -67.80700 4D -63.74796 -63.73422 5S -27.95978 -27.88453 5P* -22.83494 -22.75515 5P -17.32879 -17.23231 4F* -36.97944 -36.95771 4F -35.86881 -35.84709 5D* -9.78237 -9.67884 5D -8.96069 -8.85467 6S -4.47274 -4.38546 6P* -2.94005 -2.86301 6P -2.02838 -1.96685 5F* -0.87406 -0.77642 5F -0.76935 -0.67321 6D* -0.41776 -0.38715 7S -0.53202 -0.51567 3 350 3 1.47E-01 3.625894E+00 -3.186042E-01 -2.776768E-01 4.98E-01 5.12E-02 5.567010E-01 5.054938E-01 1S -9462.84089 -9462.84098 2S -1799.58101 -1799.57859 2P* -1738.14271 -1738.14141 2P -1388.51986 -1388.51718 3S -461.09998 -461.06284 3P* -433.09108 -433.05836 3P -351.49415 -351.45320 3D* -307.96090 -307.93107 3D -291.77835 -291.74626 4S -120.77549 -120.75269 4P* -107.95658 -107.93235 4P -86.14513 -86.12632 4D* -65.98962 -65.96672 4D -62.02333 -62.00097 5S -27.33121 -27.20756 5P* -22.19301 -22.06064 5P -16.80971 -16.64682 4F* -35.38063 -35.34496 4F -34.30593 -34.27029 5D* -9.33615 -9.15833 5D -8.53944 -8.35650 6S -4.21676 -4.05187 6P* -2.69981 -2.55110 6P -1.82320 -1.69825 5F* -0.60896 -0.43360 5F -0.51119 -0.33820 6D* -0.27201 -0.19884 7S -0.40866 -0.35846 4 350 4 4.22E-02 2.110821E+00 -1.092244E+00 -1.047982E+00 3.62E-01 -2.28E-02 1.562697E-01 1.790796E-01 1S -9455.41491 -9455.41507 2S -1795.83914 -1795.83644 2P* -1733.24967 -1733.24827 2P -1384.57144 -1384.56842 3S -459.90340 -459.85855 3P* -431.64844 -431.60892 3P -350.31790 -350.26833 3D* -306.70344 -306.66742 3D -290.62242 -290.58364 4S -120.35488 -120.32676 4P* -107.48072 -107.45093 4P -85.78663 -85.76393 4D* -65.63212 -65.60447 4D -61.70186 -61.67501 5S -27.35383 -27.20620 5P* -22.20746 -22.04855 5P -16.84316 -16.64515 4F* -35.13027 -35.08719 4F -34.06667 -34.02366 5D* -9.37167 -9.15310 5D -8.57616 -8.35050 6S -4.20733 -3.98988 6P* -2.68022 -2.48075 6P -1.79475 -1.62282 5F* -0.63080 -0.40441 5F -0.53014 -0.30587 6D* -0.22618 -0.12686 7S -0.35938 -0.29591 5 350 5 2.57E-02 3.968037E+00 -2.471697E-01 -2.536777E-01 3.30E-01 4.93E-02 5.611728E-01 5.118254E-01 1S -9454.73906 -9454.73926 2S -1794.90372 -1794.90073 2P* -1732.27360 -1732.27209 2P -1383.60717 -1383.60379 3S -459.47223 -459.41702 3P* -431.17192 -431.12346 3P -349.90782 -349.84642 3D* -306.17910 -306.13493 3D -290.12607 -290.07841 4S -120.12951 -120.09250 4P* -107.24820 -107.20920 4P -85.59359 -85.56436 4D* -65.42439 -65.38906 4D -61.50640 -61.47239 5S -27.36219 -27.19191 5P* -22.21565 -22.03230 5P -16.85388 -16.62500 4F* -34.95977 -34.90565 4F -33.90100 -33.84707 5D* -9.37660 -9.12226 5D -8.57935 -8.31610 6S -4.17789 -3.89961 6P* -2.64457 -2.38666 6P -1.75228 -1.53119 5F* -0.61850 -0.34279 5F -0.51599 -0.24245 6D* -0.18800 -0.08504 7S -0.33571 -0.27818 6 350 6 1.27E-02 3.146857E+00 -3.809381E-01 -3.858330E-01 1.08E-01 -7.40E-03 5.393748E-01 5.467778E-01 1S -9454.87845 -9454.87866 2S -1794.87951 -1794.87657 2P* -1732.28663 -1732.28515 2P -1383.58362 -1383.58023 3S -459.40261 -459.34326 3P* -431.09950 -431.04749 3P -349.84439 -349.77833 3D* -306.09339 -306.04608 3D -290.04117 -289.99008 4S -120.09959 -120.06051 4P* -107.21840 -107.17716 4P -85.57154 -85.54105 4D* -65.39934 -65.36223 4D -61.48312 -61.44746 5S -27.38069 -27.19236 5P* -22.23443 -22.03066 5P -16.87269 -16.61495 4F* -34.93397 -34.87634 4F -33.87642 -33.81898 5D* -9.39176 -9.10373 5D -8.59327 -8.29471 6S -4.17758 -3.87860 6P* -2.64634 -2.37654 6P -1.75821 -1.53544 5F* -0.62528 -0.32189 5F -0.52247 -0.22241 6D* -0.19712 -0.09422 7S -0.34278 -0.28276 7 350 7 1.88E-03 3.917250E+00 -2.585713E-01 -2.590583E-01 7.41E-02 -4.16E-03 5.467778E-01 5.509398E-01 1S -9455.00206 -9455.00223 2S -1794.90493 -1794.90205 2P* -1732.33474 -1732.33329 2P -1383.61183 -1383.60848 3S -459.39776 -459.33761 3P* -431.09791 -431.04523 3P -349.84150 -349.77458 3D* -306.08616 -306.03830 3D -290.03335 -289.98165 4S -120.10231 -120.06317 4P* -107.22211 -107.18080 4P -85.57593 -85.54554 4D* -65.40309 -65.36603 4D -61.48708 -61.45151 5S -27.39490 -27.20391 5P* -22.24893 -22.04205 5P -16.88698 -16.62470 4F* -34.93633 -34.87841 4F -33.87905 -33.82134 5D* -9.40432 -9.11151 5D -8.60526 -8.30183 6S -4.17985 -3.88259 6P* -2.64887 -2.38205 6P -1.76176 -1.54308 5F* -0.63198 -0.32707 5F -0.52891 -0.22759 6D* -0.20188 -0.10121 7S -0.34704 -0.28827 8 350 8 2.00E-03 3.968037E+00 -2.518531E-01 -2.523574E-01 1.57E-02 1.27E-03 5.644661E-01 5.631914E-01 1S -9454.98950 -9454.98967 2S -1794.90599 -1794.90316 2P* -1732.33440 -1732.33299 2P -1383.61217 -1383.60887 3S -459.38667 -459.32614 3P* -431.08580 -431.03279 3P -349.83137 -349.76407 3D* -306.07571 -306.02758 3D -290.02270 -289.97072 4S -120.09696 -120.05776 4P* -107.21678 -107.17542 4P -85.57052 -85.54010 4D* -65.39827 -65.36118 4D -61.48210 -61.44651 5S -27.38923 -27.19804 5P* -22.24341 -22.03628 5P -16.88191 -16.61919 4F* -34.93096 -34.87293 4F -33.87374 -33.81593 5D* -9.39992 -9.10645 5D -8.60102 -8.29685 6S -4.17710 -3.87941 6P* -2.64613 -2.37924 6P -1.75910 -1.54081 5F* -0.62877 -0.32337 5F -0.52577 -0.22403 6D* -0.20077 -0.10078 7S -0.34696 -0.28843 9 350 9 1.09E-03 3.917250E+00 -2.590954E-01 -2.593769E-01 6.69E-03 3.87E-04 1.265527E-01 1.261661E-01 1S -9454.99501 -9454.99518 2S -1794.91449 -1794.91169 2P* -1732.34340 -1732.34202 2P -1383.62078 -1383.61752 3S -459.39097 -459.33048 3P* -431.09016 -431.03718 3P -349.83522 -349.76793 3D* -306.08004 -306.03194 3D -290.02681 -289.97485 4S -120.09903 -120.05983 4P* -107.21873 -107.17735 4P -85.57243 -85.54203 4D* -65.40004 -65.36297 4D -61.48383 -61.44827 5S -27.39044 -27.19915 5P* -22.24463 -22.03735 5P -16.88330 -16.62033 4F* -34.93241 -34.87438 4F -33.87517 -33.81735 5D* -9.40130 -9.10755 5D -8.60241 -8.29797 6S -4.17801 -3.88052 6P* -2.64695 -2.38029 6P -1.75983 -1.54177 5F* -0.62988 -0.32441 5F -0.52687 -0.22506 6D* -0.20134 -0.10145 7S -0.34751 -0.28907 10 350 10 1.95E-04 1.529650E+00 -2.640026E+00 -2.639512E+00 2.15E-03 -3.13E-04 5.346718E-01 5.349844E-01 1S -9454.99603 -9454.99620 2S -1794.91698 -1794.91421 2P* -1732.34543 -1732.34407 2P -1383.62306 -1383.61982 3S -459.39153 -459.33103 3P* -431.09074 -431.03776 3P -349.83561 -349.76831 3D* -306.08091 -306.03283 3D -290.02758 -289.97563 4S -120.09921 -120.05999 4P* -107.21887 -107.17748 4P -85.57255 -85.54217 4D* -65.40019 -65.36312 4D -61.48397 -61.44842 5S -27.39052 -27.19909 5P* -22.24474 -22.03729 5P -16.88359 -16.62034 4F* -34.93236 -34.87431 4F -33.87512 -33.81728 5D* -9.40166 -9.10762 5D -8.60281 -8.29805 6S -4.17827 -3.88097 6P* -2.64717 -2.38077 6P -1.76003 -1.54226 5F* -0.63023 -0.32468 5F -0.52722 -0.22534 6D* -0.20152 -0.10167 7S -0.34764 -0.28915 11 350 11 1.25E-04 3.968037E+00 -2.523213E-01 -2.522899E-01 5.40E-04 5.28E-05 9.130159E-01 9.129631E-01 1S -9454.99646 -9454.99663 2S -1794.91831 -1794.91556 2P* -1732.34652 -1732.34517 2P -1383.62427 -1383.62105 3S -459.39117 -459.33063 3P* -431.09045 -431.03744 3P -349.83516 -349.76780 3D* -306.08086 -306.03275 3D -290.02745 -289.97547 4S -120.09903 -120.05981 4P* -107.21866 -107.17727 4P -85.57230 -85.54195 4D* -65.39998 -65.36292 4D -61.48374 -61.44821 5S -27.39030 -27.19875 5P* -22.24454 -22.03695 5P -16.88354 -16.62006 4F* -34.93193 -34.87387 4F -33.87469 -33.81684 5D* -9.40166 -9.10735 5D -8.60282 -8.29780 6S -4.17816 -3.88095 6P* -2.64706 -2.38078 6P -1.75993 -1.54231 5F* -0.63021 -0.32455 5F -0.52720 -0.22522 6D* -0.20149 -0.10168 7S -0.34764 -0.28913 12 350 12 2.46E-05 3.968037E+00 -2.522899E-01 -2.522836E-01 1.31E-04 -6.04E-05 5.223698E-01 5.224302E-01 1S -9454.99682 -9454.99698 2S -1794.91872 -1794.91597 2P* -1732.34691 -1732.34556 2P -1383.62467 -1383.62145 3S -459.39141 -459.33087 3P* -431.09069 -431.03769 3P -349.83538 -349.76802 3D* -306.08113 -306.03303 3D -290.02770 -289.97573 4S -120.09913 -120.05991 4P* -107.21877 -107.17737 4P -85.57241 -85.54206 4D* -65.40008 -65.36302 4D -61.48384 -61.44832 5S -27.39029 -27.19871 5P* -22.24454 -22.03691 5P -16.88357 -16.62000 4F* -34.93202 -34.87395 4F -33.87477 -33.81692 5D* -9.40169 -9.10729 5D -8.60286 -8.29775 6S -4.17808 -3.88098 6P* -2.64697 -2.38083 6P -1.75985 -1.54237 5F* -0.63020 -0.32454 5F -0.52718 -0.22522 6D* -0.20147 -0.10167 7S -0.34763 -0.28909 13 350 13 1.16E-05 2.950564E+00 -4.834282E-01 -4.834338E-01 2.49E-04 1.14E-05 9.070342E-01 9.070229E-01 1S -9454.99671 -9454.99687 2S -1794.91858 -1794.91584 2P* -1732.34679 -1732.34544 2P -1383.62454 -1383.62132 3S -459.39131 -459.33077 3P* -431.09059 -431.03759 3P -349.83528 -349.76792 3D* -306.08102 -306.03291 3D -290.02759 -289.97562 4S -120.09906 -120.05983 4P* -107.21869 -107.17729 4P -85.57233 -85.54198 4D* -65.39999 -65.36293 4D -61.48376 -61.44823 5S -27.39020 -27.19861 5P* -22.24446 -22.03681 5P -16.88350 -16.61991 4F* -34.93193 -34.87386 4F -33.87469 -33.81684 5D* -9.40164 -9.10721 5D -8.60281 -8.29766 6S -4.17804 -3.88093 6P* -2.64693 -2.38080 6P -1.75982 -1.54235 5F* -0.63016 -0.32448 5F -0.52715 -0.22516 6D* -0.20145 -0.10166 7S -0.34762 -0.28908 14 350 14 7.29E-06 3.917250E+00 -2.593347E-01 -2.593328E-01 9.60E-05 -4.40E-06 4.890606E-01 4.890650E-01 1S -9454.99671 -9454.99687 2S -1794.91863 -1794.91588 2P* -1732.34683 -1732.34548 2P -1383.62458 -1383.62136 3S -459.39134 -459.33080 3P* -431.09062 -431.03762 3P -349.83531 -349.76795 3D* -306.08105 -306.03295 3D -290.02763 -289.97565 4S -120.09909 -120.05986 4P* -107.21872 -107.17732 4P -85.57237 -85.54201 4D* -65.40003 -65.36297 4D -61.48380 -61.44826 5S -27.39024 -27.19864 5P* -22.24450 -22.03684 5P -16.88354 -16.61994 4F* -34.93197 -34.87389 4F -33.87472 -33.81687 5D* -9.40167 -9.10723 5D -8.60284 -8.29769 6S -4.17806 -3.88096 6P* -2.64695 -2.38081 6P -1.75983 -1.54236 5F* -0.63019 -0.32450 5F -0.52717 -0.22518 6D* -0.20146 -0.10167 7S -0.34762 -0.28908 15 350 15 3.80E-06 3.917250E+00 -2.593340E-01 -2.593330E-01 1.68E-05 1.08E-06 8.278478E-01 8.278467E-01 1S -9454.99671 -9454.99687 2S -1794.91863 -1794.91588 2P* -1732.34683 -1732.34548 2P -1383.62458 -1383.62136 3S -459.39133 -459.33079 3P* -431.09062 -431.03761 3P -349.83530 -349.76794 3D* -306.08104 -306.03294 3D -290.02762 -289.97564 4S -120.09908 -120.05986 4P* -107.21872 -107.17731 4P -85.57236 -85.54201 4D* -65.40003 -65.36296 4D -61.48379 -61.44826 5S -27.39023 -27.19862 5P* -22.24449 -22.03683 5P -16.88353 -16.61993 4F* -34.93196 -34.87388 4F -33.87471 -33.81686 5D* -9.40167 -9.10722 5D -8.60284 -8.29768 6S -4.17805 -3.88095 6P* -2.64694 -2.38081 6P -1.75983 -1.54236 5F* -0.63019 -0.32449 5F -0.52717 -0.22518 6D* -0.20146 -0.10166 7S -0.34762 -0.28908 16 350 16 1.41E-06 2.950564E+00 -4.834310E-01 -4.834317E-01 8.08E-06 7.19E-07 8.162184E-01 8.162177E-01 1S -9454.99671 -9454.99687 2S -1794.91863 -1794.91588 2P* -1732.34683 -1732.34548 2P -1383.62458 -1383.62136 3S -459.39133 -459.33079 3P* -431.09062 -431.03761 3P -349.83530 -349.76794 3D* -306.08104 -306.03294 3D -290.02762 -289.97564 4S -120.09908 -120.05986 4P* -107.21872 -107.17731 4P -85.57237 -85.54201 4D* -65.40003 -65.36296 4D -61.48379 -61.44826 5S -27.39023 -27.19862 5P* -22.24449 -22.03682 5P -16.88354 -16.61992 4F* -34.93196 -34.87388 4F -33.87471 -33.81686 5D* -9.40167 -9.10722 5D -8.60284 -8.29767 6S -4.17805 -3.88095 6P* -2.64694 -2.38081 6P -1.75983 -1.54236 5F* -0.63019 -0.32449 5F -0.52717 -0.22518 6D* -0.20146 -0.10166 7S -0.34762 -0.28908 17 350 17 8.65E-07 3.356208E+00 -3.608728E-01 -3.608731E-01 7.48E-06 5.78E-07 8.389214E-01 8.389208E-01 1S -9454.99671 -9454.99687 2S -1794.91863 -1794.91588 2P* -1732.34683 -1732.34548 2P -1383.62458 -1383.62136 3S -459.39134 -459.33080 3P* -431.09062 -431.03762 3P -349.83531 -349.76794 3D* -306.08105 -306.03295 3D -290.02763 -289.97565 4S -120.09908 -120.05986 4P* -107.21872 -107.17731 4P -85.57237 -85.54201 4D* -65.40003 -65.36296 4D -61.48379 -61.44826 5S -27.39023 -27.19861 5P* -22.24449 -22.03681 5P -16.88353 -16.61992 4F* -34.93196 -34.87388 4F -33.87471 -33.81686 5D* -9.40167 -9.10721 5D -8.60284 -8.29767 6S -4.17805 -3.88095 6P* -2.64694 -2.38081 6P -1.75983 -1.54236 5F* -0.63019 -0.32449 5F -0.52717 -0.22517 6D* -0.20146 -0.10166 7S -0.34762 -0.28908 18 350 18 3.21E-07 3.356208E+00 -3.608729E-01 -3.608730E-01 3.71E-06 -2.54E-07 4.890639E-01 4.890642E-01 1S -9454.99671 -9454.99687 2S -1794.91864 -1794.91590 2P* -1732.34685 -1732.34550 2P -1383.62460 -1383.62138 3S -459.39134 -459.33080 3P* -431.09062 -431.03762 3P -349.83531 -349.76795 3D* -306.08106 -306.03295 3D -290.02763 -289.97565 4S -120.09909 -120.05986 4P* -107.21872 -107.17732 4P -85.57237 -85.54201 4D* -65.40003 -65.36297 4D -61.48379 -61.44826 5S -27.39023 -27.19861 5P* -22.24449 -22.03682 5P -16.88353 -16.61992 4F* -34.93196 -34.87388 4F -33.87472 -33.81686 5D* -9.40167 -9.10722 5D -8.60284 -8.29767 6S -4.17805 -3.88096 6P* -2.64694 -2.38081 6P -1.75983 -1.54236 5F* -0.63019 -0.32449 5F -0.52717 -0.22517 6D* -0.20146 -0.10166 7S -0.34762 -0.28908 19 350 19 2.41E-07 3.356208E+00 -3.608729E-01 -3.608730E-01 1.24E-06 7.82E-08 8.934577E-01 8.934576E-01 1S -9454.99671 -9454.99687 2S -1794.91864 -1794.91590 2P* -1732.34685 -1732.34550 2P -1383.62460 -1383.62138 3S -459.39134 -459.33080 3P* -431.09062 -431.03762 3P -349.83531 -349.76795 3D* -306.08106 -306.03295 3D -290.02763 -289.97565 4S -120.09909 -120.05986 4P* -107.21872 -107.17732 4P -85.57237 -85.54201 4D* -65.40003 -65.36297 4D -61.48379 -61.44826 5S -27.39023 -27.19861 5P* -22.24449 -22.03682 5P -16.88353 -16.61992 4F* -34.93196 -34.87388 4F -33.87472 -33.81686 5D* -9.40167 -9.10722 5D -8.60284 -8.29767 6S -4.17805 -3.88096 6P* -2.64694 -2.38081 6P -1.75983 -1.54236 5F* -0.63019 -0.32449 5F -0.52717 -0.22517 6D* -0.20146 -0.10166 7S -0.34762 -0.28908 20 350 20 1.27E-07 3.533673E+00 -3.229100E-01 -3.229101E-01 2.79E-07 2.58E-08 9.272384E-01 9.272384E-01 1S -9454.99671 -9454.99687 2S -1794.91864 -1794.91590 2P* -1732.34685 -1732.34550 2P -1383.62460 -1383.62138 3S -459.39134 -459.33080 3P* -431.09062 -431.03762 3P -349.83531 -349.76795 3D* -306.08106 -306.03295 3D -290.02763 -289.97565 4S -120.09909 -120.05986 4P* -107.21872 -107.17732 4P -85.57237 -85.54201 4D* -65.40003 -65.36297 4D -61.48379 -61.44826 5S -27.39023 -27.19861 5P* -22.24449 -22.03682 5P -16.88353 -16.61992 4F* -34.93196 -34.87388 4F -33.87472 -33.81686 5D* -9.40167 -9.10722 5D -8.60284 -8.29767 6S -4.17805 -3.88096 6P* -2.64694 -2.38081 6P -1.75983 -1.54236 5F* -0.63019 -0.32449 5F -0.52717 -0.22517 6D* -0.20146 -0.10166 7S -0.34762 -0.28908 Cm RHFS FOR SPIN 1 R-MT= 2.31000 R*V= -4.15101 V= -1.79697 FOR SPIN 2 R-MT= 2.31000 R*V= -3.86200 V= -1.67186 TOTAL CHARGE FOR SPIN 1 : 52.0000013465057 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 49.6940155154596 TOTAL CHARGE FOR SPIN 2 : 44.0000013465056 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 42.6142073160088 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 -9454.996709 -9454.996872 1.00 1.00 1.0000 T 2S -1794.918644 -1794.915897 1.00 1.00 1.0000 T 2P* -1732.346848 -1732.345499 1.00 1.00 1.0000 T 2P -1383.624596 -1383.621382 2.00 2.00 1.0000 T 3S -459.391340 -459.330799 1.00 1.00 1.0000 T 3P* -431.090623 -431.037620 1.00 1.00 1.0000 T 3P -349.835312 -349.767951 2.00 2.00 1.0000 T 3D* -306.081055 -306.032951 2.00 2.00 1.0000 T 3D -290.027629 -289.975654 3.00 3.00 1.0000 T 4S -120.099086 -120.059858 1.00 1.00 1.0000 T 4P* -107.218719 -107.177315 1.00 1.00 1.0000 T 4P -85.572369 -85.542013 2.00 2.00 1.0000 T 4D* -65.400028 -65.362965 2.00 2.00 1.0000 T 4D -61.483794 -61.448260 3.00 3.00 1.0000 T 5S -27.390231 -27.198614 1.00 1.00 1.0000 T 5P* -22.244489 -22.036816 1.00 1.00 1.0000 T 5P -16.883535 -16.619919 2.00 2.00 1.0000 T 4F* -34.931961 -34.873883 3.00 3.00 1.0000 T 4F -33.874715 -33.816859 4.00 4.00 1.0000 T 5D* -9.401671 -9.107216 2.00 2.00 0.9999 T 5D -8.602843 -8.297671 3.00 3.00 0.9998 T 6S -4.178054 -3.880955 1.00 1.00 0.9726 F 6P* -2.646942 -2.380814 1.00 1.00 0.9301 F 6P -1.759831 -1.542358 2.00 2.00 0.8299 F 5F* -0.630186 -0.324492 3.00 0.00 0.9540 F 5F -0.527171 -0.225174 4.00 0.00 0.9449 F 6D* -0.201457 -0.101664 1.00 0.00 0.3682 F 7S -0.347620 -0.289080 1.00 1.00 0.0878 F TOTAL CORE-CHARGE: 78.000003 TOTAL CORE-CHARGE INSIDE SPHERE: 77.998032 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.001971 TOTAL ENERGY (RYD): -62733.343300 SUM OF EI:-3.9828722E+04 NUC:-1.6390283E+05 COUL:-1.1745213E+05 V-XC SPIN 1:-6.9226271E+02 E-XC SPIN 1:-5.2879907E+02 V-XC SPIN 2:-6.6622245E+02 E-XC SPIN 2:-5.0895601E+02 Cm 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 O 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 0.0008/ 8 AND INCREMENT 0.0127 ORBITAL OCCUPATION TRIAL ENERGIES 1S 1.000 -1.6000000E+01 1S 1.000 -1.6000000E+01 2S 1.000 -4.0000000E+00 N 2S 1.000 -4.0000000E+00 N 2P* 1.000 -4.0000000E+00 N 2P* 1.000 -4.0000000E+00 N 2P 2.000 -4.0000000E+00 N 2P 0.000 -4.0000000E+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 943 RADIAL MESH POINTS REACH UP TO 16.1165459468266 A.U. O RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 1.07E+00 1.381622E+00 -1.522012E+00 -7.362488E-01 7.61E-01 -1.00E+00 0.000000E+00 1.001235E+00 1S -37.57874 -37.57874 2S -2.96945 -2.96945 2P* -1.91508 -1.91508 2P -1.91200 -1.91200 2 350 2 6.93E-01 1.453787E+00 -1.174922E+00 -6.940694E-01 2.81E-01 -4.08E-02 2.433122E-01 2.840632E-01 1S -37.45297 -37.42429 2S -2.52211 -2.44987 2P* -1.44840 -1.37713 2P -1.44553 -1.37431 3 350 3 8.64E-02 1.510374E+00 -7.289324E-01 -6.709663E-01 5.42E-01 -5.09E-02 1.534291E-01 2.043629E-01 1S -37.71209 -37.64422 2S -1.93067 -1.71537 2P* -0.83601 -0.63165 2P -0.83318 -0.62900 4 350 4 3.45E-02 1.569163E+00 -6.180077E-01 -6.400844E-01 2.17E-01 2.78E-02 7.979112E-01 7.701308E-01 1S -37.72624 -37.63914 2S -1.81349 -1.57513 2P* -0.71700 -0.49489 2P -0.71426 -0.49242 5 350 5 4.34E-03 1.549317E+00 -6.493917E-01 -6.522223E-01 6.37E-02 -6.40E-03 7.701308E-01 7.765308E-01 1S -37.81695 -37.72854 2S -1.84576 -1.61065 2P* -0.74648 -0.52631 2P -0.74371 -0.52379 6 350 6 1.59E-03 2.298819E+00 -2.555682E-01 -2.571609E-01 6.48E-03 -7.24E-04 8.045935E-01 8.053171E-01 1S -37.82864 -37.73980 2S -1.85042 -1.61434 2P* -0.75082 -0.52970 2P -0.74804 -0.52719 7 350 7 4.47E-04 1.693696E+00 -5.950454E-01 -5.947797E-01 1.82E-03 -2.86E-04 8.170963E-01 8.173820E-01 1S -37.83491 -37.74553 2S -1.85204 -1.61497 2P* -0.75218 -0.53024 2P -0.74941 -0.52773 8 350 8 4.40E-04 1.693696E+00 -5.949457E-01 -5.946843E-01 6.35E-04 -1.42E-04 8.310179E-01 8.311598E-01 1S -37.83629 -37.74652 2S -1.85264 -1.61487 2P* -0.75266 -0.53010 2P -0.74988 -0.52758 9 350 9 2.33E-04 1.651124E+00 -6.312313E-01 -6.310844E-01 7.96E-04 1.96E-04 7.237609E-01 7.235645E-01 1S -37.83588 -37.74531 2S -1.85269 -1.61449 2P* -0.75267 -0.52968 2P -0.74989 -0.52716 10 350 10 6.26E-05 1.549317E+00 -6.511743E-01 -6.512150E-01 2.60E-04 6.05E-05 7.933392E-01 7.932787E-01 1S -37.83581 -37.74539 2S -1.85278 -1.61432 2P* -0.75273 -0.52954 2P -0.74995 -0.52702 11 350 11 1.74E-05 1.381622E+00 -8.566532E-01 -8.566681E-01 1.30E-04 4.36E-05 7.962400E-01 7.961964E-01 1S -37.83574 -37.74537 2S -1.85283 -1.61424 2P* -0.75277 -0.52947 2P -0.74999 -0.52696 12 350 12 9.64E-06 1.381622E+00 -8.566588E-01 -8.566670E-01 1.38E-05 6.25E-06 7.799792E-01 7.799730E-01 1S -37.83577 -37.74538 2S -1.85285 -1.61423 2P* -0.75278 -0.52947 2P -0.75000 -0.52695 13 350 13 4.05E-06 1.381622E+00 -8.566654E-01 -8.566688E-01 1.58E-05 4.06E-06 7.473523E-01 7.473482E-01 1S -37.83576 -37.74537 2S -1.85284 -1.61423 2P* -0.75277 -0.52946 2P -0.75000 -0.52695 14 350 14 1.30E-06 1.529722E+00 -7.530963E-01 -7.530954E-01 3.03E-06 -4.94E-07 8.312500E-01 8.312504E-01 1S -37.83576 -37.74537 2S -1.85285 -1.61423 2P* -0.75278 -0.52946 2P -0.75000 -0.52695 15 350 15 1.00E-06 1.529722E+00 -7.530960E-01 -7.530952E-01 8.53E-07 2.26E-07 7.518281E-01 7.518279E-01 1S -37.83576 -37.74537 2S -1.85285 -1.61423 2P* -0.75278 -0.52946 2P -0.75000 -0.52695 16 350 16 3.25E-07 1.549317E+00 -6.512255E-01 -6.512257E-01 1.79E-06 4.37E-07 7.427643E-01 7.427639E-01 1S -37.83576 -37.74537 2S -1.85285 -1.61423 2P* -0.75278 -0.52946 2P -0.75000 -0.52695 17 350 17 1.79E-07 1.569163E+00 -7.101625E-01 -7.101624E-01 3.82E-07 -8.20E-08 8.342684E-01 8.342685E-01 1S -37.83576 -37.74537 2S -1.85285 -1.61423 2P* -0.75278 -0.52946 2P -0.75000 -0.52695 O RHFS FOR SPIN 1 R-MT= 2.05000 R*V= -1.55213 V= -0.75714 FOR SPIN 2 R-MT= 2.05000 R*V= -1.36895 V= -0.66778 TOTAL CHARGE FOR SPIN 1 : 5.00000000000094 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 4.59102450865784 TOTAL CHARGE FOR SPIN 2 : 3.00000000000087 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 2.77601220938819 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 -37.835755 -37.745366 1.00 1.00 1.0000 T 2S -1.852847 -1.614226 1.00 1.00 0.9379 F 2P* -0.752776 -0.529460 1.00 1.00 0.8632 F 2P -0.749999 -0.526947 2.00 0.00 0.8824 F TOTAL CORE-CHARGE: 2.000000 TOTAL CORE-CHARGE INSIDE SPHERE: 2.000000 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.000000 TOTAL ENERGY (RYD): -150.116889 SUM OF EI:-8.1830429E+01 NUC:-3.5640717E+02 COUL:-2.1032411E+02 V-XC SPIN 1:-1.2609736E+01 E-XC SPIN 1:-9.8188397E+00 V-XC SPIN 2:-8.8362187E+00 E-XC SPIN 2:-6.8720446E+00 O RHFS ORTHOGONALITY INTEGRALS 2S 1S 0.0000000 2S 1S 0.0000000