WARNING: R0 for atom 1 Z= 92.00 too big U 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 0.0092/92 AND INCREMENT 0.0130 ORBITAL OCCUPATION TRIAL ENERGIES 1S 1.000 -2.1160000E+03 1S 1.000 -2.1160000E+03 2S 1.000 -5.2900000E+02 2S 1.000 -5.2900000E+02 2P* 1.000 -5.2900000E+02 2P* 1.000 -5.2900000E+02 2P 2.000 -5.2900000E+02 2P 2.000 -5.2900000E+02 3S 1.000 -2.3511111E+02 3S 1.000 -2.3511111E+02 3P* 1.000 -2.3511111E+02 3P* 1.000 -2.3511111E+02 3P 2.000 -2.3511111E+02 3P 2.000 -2.3511111E+02 3D* 2.000 -2.3511111E+02 3D* 2.000 -2.3511111E+02 3D 3.000 -2.3511111E+02 3D 3.000 -2.3511111E+02 4S 1.000 -1.3225000E+02 4S 1.000 -1.3225000E+02 4P* 1.000 -1.3225000E+02 4P* 1.000 -1.3225000E+02 4P 2.000 -1.3225000E+02 4P 2.000 -1.3225000E+02 4D* 2.000 -1.3225000E+02 4D* 2.000 -1.3225000E+02 4D 3.000 -1.3225000E+02 4D 3.000 -1.3225000E+02 5S 1.000 -8.4640000E+01 5S 1.000 -8.4640000E+01 5P* 1.000 -8.4640000E+01 5P* 1.000 -8.4640000E+01 5P 2.000 -8.4640000E+01 5P 2.000 -8.4640000E+01 4F* 3.000 -1.3225000E+02 4F* 3.000 -1.3225000E+02 4F 4.000 -1.3225000E+02 4F 4.000 -1.3225000E+02 5D* 2.000 -8.4640000E+01 5D* 2.000 -8.4640000E+01 5D 3.000 -8.4640000E+01 5D 3.000 -8.4640000E+01 6S 1.000 -5.8777778E+01 6S 1.000 -5.8777778E+01 6P* 1.000 -5.8777778E+01 6P* 1.000 -5.8777778E+01 6P 2.000 -5.8777778E+01 6P 2.000 -5.8777778E+01 5F* 3.000 -8.4640000E+01 N 5F* 0.000 -8.4640000E+01 N 6D* 1.000 -5.8777778E+01 N 6D* 0.000 -5.8777778E+01 N 7S 1.000 -4.3183673E+01 N 7S 1.000 -4.3183673E+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 925 RADIAL MESH POINTS REACH UP TO 15.9829297568025 A.U. U RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 6.38E-01 3.597619E+00 -4.567185E-01 -2.787960E-01 1.02E+00 -1.00E+00 0.000000E+00 1.004499E+00 1S -8551.78405 -8551.78405 2S -1612.63296 -1612.63296 2P* -1561.20480 -1561.20480 2P -1275.75927 -1275.75927 3S -412.48655 -412.48655 3P* -387.88839 -387.88839 3P -321.75234 -321.75234 3D* -281.43554 -281.43554 3D -267.81899 -267.81899 4S -108.36569 -108.36569 4P* -97.00441 -97.00441 4P -79.29619 -79.29619 4D* -60.79862 -60.79862 4D -57.45141 -57.45141 5S -24.55169 -24.55169 5P* -19.98997 -19.98997 5P -15.65485 -15.65485 4F* -32.93448 -32.93448 4F -32.03382 -32.03382 5D* -8.83604 -8.83604 5D -8.17571 -8.17571 6S -4.12114 -4.12114 6P* -2.76630 -2.76630 6P -2.03869 -2.03869 5F* -0.93398 -0.93398 6D* -0.54485 -0.54485 7S -0.59925 -0.59925 2 350 2 3.38E-01 3.939461E+00 -3.400989E-01 -2.542278E-01 6.27E-01 1.20E-01 7.917061E-01 6.716637E-01 1S -8534.91244 -8534.91242 2S -1601.73594 -1601.73500 2P* -1548.43596 -1548.43537 2P -1264.37473 -1264.37380 3S -406.13570 -406.12816 3P* -381.06256 -381.05582 3P -315.48382 -315.47573 3D* -274.82362 -274.81750 3D -261.40083 -261.39432 4S -104.68699 -104.68207 4P* -93.21912 -93.21393 4P -75.91675 -75.91230 4D* -57.38299 -57.37775 4D -54.15498 -54.14978 5S -23.13617 -23.10858 5P* -18.61890 -18.58926 5P -14.48977 -14.45407 4F* -29.63843 -29.63077 4F -28.78851 -28.78082 5D* -7.82498 -7.78521 5D -7.21261 -7.17169 6S -3.65702 -3.61631 6P* -2.36113 -2.32348 6P -1.70424 -1.67080 5F* -0.38837 -0.34829 6D* -0.35110 -0.33113 7S -0.46408 -0.45170 3 350 3 1.34E-01 3.939461E+00 -2.907543E-01 -2.564737E-01 4.23E-01 3.58E-02 5.742291E-01 5.383816E-01 1S -8516.65592 -8516.65597 2S -1592.84050 -1592.83921 2P* -1536.63417 -1536.63340 2P -1254.66893 -1254.66765 3S -402.42219 -402.41021 3P* -376.75523 -376.74452 3P -311.72659 -311.71369 3D* -271.00887 -270.99915 3D -257.77849 -257.76815 4S -102.83226 -102.82427 4P* -91.23279 -91.22442 4P -74.21350 -74.20643 4D* -55.71397 -55.70565 4D -52.57021 -52.56196 5S -22.65142 -22.60736 5P* -18.13960 -18.09176 5P -14.11733 -14.05882 4F* -28.17047 -28.15821 4F -27.34949 -27.33718 5D* -7.53295 -7.46642 5D -6.94217 -6.87342 6S -3.53702 -3.46264 6P* -2.24990 -2.17945 6P -1.60788 -1.54261 5F* -0.27323 -0.20082 6D* -0.27290 -0.22375 7S -0.38572 -0.34666 4 350 4 3.70E-02 2.502238E+00 -7.766609E-01 -7.489499E-01 2.74E-01 1.83E-02 2.433214E-01 2.250364E-01 1S -8511.20153 -8511.20163 2S -1590.01929 -1590.01777 2P* -1532.92694 -1532.92605 2P -1251.60106 -1251.59956 3S -401.45148 -401.43718 3P* -375.60348 -375.59071 3P -310.74523 -310.72980 3D* -269.98192 -269.97031 3D -256.81943 -256.80708 4S -102.39195 -102.38224 4P* -90.75492 -90.74476 4P -73.81952 -73.81109 4D* -55.32833 -55.31841 4D -52.21131 -52.20153 5S -22.64616 -22.59428 5P* -18.13371 -18.07703 5P -14.13321 -14.06310 4F* -27.87170 -27.85709 4F -27.05888 -27.04423 5D* -7.55945 -7.47867 5D -6.97106 -6.88732 6S -3.54403 -3.44634 6P* -2.24738 -2.15213 6P -1.59576 -1.50412 5F* -0.29215 -0.19700 6D* -0.23268 -0.16233 7S -0.33455 -0.28400 5 350 5 1.75E-02 4.258207E+00 -2.310323E-01 -2.351421E-01 1.60E-01 2.15E-02 5.904629E-01 5.689779E-01 1S -8510.73997 -8510.74010 2S -1589.38970 -1589.38799 2P* -1532.24105 -1532.24008 2P -1250.93614 -1250.93445 3S -401.17188 -401.15478 3P* -375.29402 -375.27879 3P -310.46883 -310.45028 3D* -269.64166 -269.62783 3D -256.49543 -256.48068 4S -102.16721 -102.15488 4P* -90.52747 -90.51464 4P -73.61250 -73.60207 4D* -55.11820 -55.10599 4D -52.00877 -51.99683 5S -22.64256 -22.58265 5P* -18.13273 -18.06725 5P -14.13859 -14.05757 4F* -27.69874 -27.68097 4F -26.88834 -26.87055 5D* -7.56444 -7.47128 5D -6.97536 -6.87880 6S -3.52885 -3.41471 6P* -2.22889 -2.11684 6P -1.57393 -1.46628 5F* -0.28611 -0.17608 6D* -0.20953 -0.13637 7S -0.31814 -0.27211 6 350 6 9.23E-03 3.990878E+00 -2.508298E-01 -2.531656E-01 3.85E-02 -4.20E-03 7.907854E-01 7.949823E-01 1S -8510.85100 -8510.85115 2S -1589.37220 -1589.37049 2P* -1532.24807 -1532.24711 2P -1250.92017 -1250.91846 3S -401.13550 -401.11731 3P* -375.25554 -375.23935 3P -310.43470 -310.41493 3D* -269.59175 -269.57707 3D -256.44620 -256.43053 4S -102.13564 -102.12242 4P* -90.49663 -90.48287 4P -73.58835 -73.57719 4D* -55.09304 -55.07996 4D -51.98547 -51.97269 5S -22.67671 -22.60950 5P* -18.16731 -18.09337 5P -14.17248 -14.07970 4F* -27.67782 -27.65871 4F -26.86828 -26.84913 5D* -7.59389 -7.48606 5D -7.00322 -6.89118 6S -3.53050 -3.40089 6P* -2.22944 -2.10575 6P -1.57470 -1.46011 5F* -0.29712 -0.17302 6D* -0.21311 -0.13953 7S -0.32278 -0.27580 7 350 7 5.45E-03 4.258207E+00 -2.342137E-01 -2.354963E-01 5.41E-02 4.08E-03 4.834117E-01 4.793361E-01 1S -8510.92504 -8510.92518 2S -1589.37574 -1589.37408 2P* -1532.26928 -1532.26836 2P -1250.92701 -1250.92535 3S -401.11024 -401.09078 3P* -375.23169 -375.21442 3P -310.41066 -310.38953 3D* -269.56339 -269.54781 3D -256.41725 -256.40061 4S -102.10836 -102.09479 4P* -90.47015 -90.45600 4P -73.56456 -73.55323 4D* -55.06866 -55.05534 4D -51.96167 -51.94870 5S -22.66325 -22.59637 5P* -18.15438 -18.08067 5P -14.15986 -14.06694 4F* -27.65320 -27.63350 4F -26.84392 -26.82420 5D* -7.58271 -7.47379 5D -6.99230 -6.87891 6S -3.52375 -3.38972 6P* -2.22278 -2.09612 6P -1.56835 -1.45282 5F* -0.28990 -0.16365 6D* -0.21175 -0.14037 7S -0.32473 -0.27888 8 350 8 1.29E-03 2.704697E+00 -6.164290E-01 -6.172264E-01 3.16E-02 -1.32E-03 5.165839E-01 5.178994E-01 1S -8510.97060 -8510.97072 2S -1589.39833 -1589.39670 2P* -1532.29725 -1532.29634 2P -1250.95087 -1250.94923 3S -401.12668 -401.10727 3P* -375.24914 -375.23192 3P -310.42740 -310.40632 3D* -269.57955 -269.56402 3D -256.43324 -256.41664 4S -102.12204 -102.10851 4P* -90.48409 -90.46999 4P -73.57718 -73.56589 4D* -55.08126 -55.06799 4D -51.97393 -51.96101 5S -22.67049 -22.60359 5P* -18.16154 -18.08780 5P -14.16666 -14.07373 4F* -27.66573 -27.64610 4F -26.85633 -26.83668 5D* -7.58907 -7.48025 5D -6.99855 -6.88530 6S -3.52820 -3.39505 6P* -2.22693 -2.10109 6P -1.57210 -1.45728 5F* -0.29457 -0.16882 6D* -0.21437 -0.14321 7S -0.32696 -0.28118 9 350 9 8.71E-04 3.460351E+00 -3.685279E-01 -3.682072E-01 5.97E-03 -5.81E-04 5.414175E-01 5.419987E-01 1S -8510.95915 -8510.95927 2S -1589.40078 -1589.39916 2P* -1532.29706 -1532.29616 2P -1250.95264 -1250.95101 3S -401.12861 -401.10922 3P* -375.25044 -375.23323 3P -310.42926 -310.40821 3D* -269.58180 -269.56628 3D -256.43548 -256.41890 4S -102.12474 -102.11123 4P* -90.48664 -90.47257 4P -73.57945 -73.56818 4D* -55.08373 -55.07048 4D -51.97628 -51.96338 5S -22.67139 -22.60444 5P* -18.16241 -18.08861 5P -14.16762 -14.07463 4F* -27.66814 -27.64853 4F -26.85872 -26.83909 5D* -7.59007 -7.48125 5D -6.99956 -6.88633 6S -3.52911 -3.39626 6P* -2.22779 -2.10220 6P -1.57289 -1.45823 5F* -0.29544 -0.16983 6D* -0.21466 -0.14338 7S -0.32688 -0.28098 10 350 10 2.47E-04 2.226607E+00 -1.088319E+00 -1.088050E+00 1.39E-03 -1.43E-04 5.559366E-01 5.560797E-01 1S -8510.94704 -8510.94717 2S -1589.40029 -1589.39867 2P* -1532.29436 -1532.29346 2P -1250.95159 -1250.94997 3S -401.12807 -401.10869 3P* -375.24938 -375.23218 3P -310.42866 -310.40763 3D* -269.58149 -269.56598 3D -256.43518 -256.41862 4S -102.12514 -102.11165 4P* -90.48692 -90.47287 4P -73.57964 -73.56838 4D* -55.08406 -55.07082 4D -51.97656 -51.96367 5S -22.67108 -22.60408 5P* -18.16209 -18.08824 5P -14.16741 -14.07435 4F* -27.66841 -27.64882 4F -26.85898 -26.83937 5D* -7.58991 -7.48106 5D -6.99943 -6.88616 6S -3.52907 -3.39632 6P* -2.22777 -2.10224 6P -1.57289 -1.45824 5F* -0.29539 -0.16979 6D* -0.21455 -0.14318 7S -0.32666 -0.28068 11 350 11 1.01E-04 2.775760E+00 -5.766364E-01 -5.766947E-01 1.41E-03 8.94E-05 8.036418E-01 8.035524E-01 1S -8510.94704 -8510.94717 2S -1589.40057 -1589.39897 2P* -1532.29471 -1532.29381 2P -1250.95185 -1250.95023 3S -401.12721 -401.10785 3P* -375.24844 -375.23126 3P -310.42794 -310.40692 3D* -269.58065 -269.56517 3D -256.43434 -256.41780 4S -102.12519 -102.11172 4P* -90.48697 -90.47294 4P -73.57948 -73.56824 4D* -55.08396 -55.07075 4D -51.97640 -51.96353 5S -22.67042 -22.60328 5P* -18.16147 -18.08747 5P -14.16693 -14.07368 4F* -27.66826 -27.64868 4F -26.85882 -26.83923 5D* -7.58952 -7.48049 5D -6.99906 -6.88563 6S -3.52885 -3.39619 6P* -2.22757 -2.10214 6P -1.57273 -1.45816 5F* -0.29517 -0.16955 6D* -0.21448 -0.14313 7S -0.32661 -0.28063 12 350 12 6.65E-05 1.955812E+00 -1.458357E+00 -1.458260E+00 9.55E-04 -4.44E-05 8.178100E-01 8.178545E-01 1S -8510.94704 -8510.94717 2S -1589.40080 -1589.39919 2P* -1532.29494 -1532.29405 2P -1250.95207 -1250.95046 3S -401.12731 -401.10795 3P* -375.24852 -375.23134 3P -310.42806 -310.40704 3D* -269.58073 -269.56524 3D -256.43442 -256.41787 4S -102.12585 -102.11238 4P* -90.48760 -90.47357 4P -73.58011 -73.56887 4D* -55.08457 -55.07136 4D -51.97700 -51.96413 5S -22.67073 -22.60362 5P* -18.16175 -18.08780 5P -14.16720 -14.07400 4F* -27.66879 -27.64923 4F -26.85936 -26.83977 5D* -7.58975 -7.48078 5D -6.99928 -6.88592 6S -3.52897 -3.39633 6P* -2.22768 -2.10225 6P -1.57283 -1.45824 5F* -0.29530 -0.16971 6D* -0.21453 -0.14316 7S -0.32664 -0.28066 13 350 13 3.64E-05 1.955812E+00 -1.458321E+00 -1.458268E+00 1.02E-04 7.18E-06 4.813114E-01 4.813042E-01 1S -8510.94688 -8510.94701 2S -1589.40057 -1589.39896 2P* -1532.29472 -1532.29383 2P -1250.95184 -1250.95023 3S -401.12707 -401.10771 3P* -375.24827 -375.23109 3P -310.42781 -310.40680 3D* -269.58048 -269.56500 3D -256.43417 -256.41763 4S -102.12561 -102.11214 4P* -90.48737 -90.47334 4P -73.57990 -73.56866 4D* -55.08436 -55.07114 4D -51.97679 -51.96393 5S -22.67067 -22.60357 5P* -18.16171 -18.08775 5P -14.16715 -14.07396 4F* -27.66859 -27.64902 4F -26.85915 -26.83957 5D* -7.58971 -7.48075 5D -6.99924 -6.88588 6S -3.52894 -3.39632 6P* -2.22766 -2.10223 6P -1.57281 -1.45823 5F* -0.29527 -0.16969 6D* -0.21452 -0.14316 7S -0.32664 -0.28066 14 350 14 1.09E-05 2.669850E+00 -6.835004E-01 -6.835079E-01 4.20E-05 -4.87E-06 3.836892E-01 3.836941E-01 1S -8510.94688 -8510.94701 2S -1589.40057 -1589.39896 2P* -1532.29472 -1532.29383 2P -1250.95184 -1250.95023 3S -401.12703 -401.10767 3P* -375.24824 -375.23105 3P -310.42778 -310.40676 3D* -269.58044 -269.56496 3D -256.43413 -256.41759 4S -102.12559 -102.11212 4P* -90.48735 -90.47332 4P -73.57987 -73.56863 4D* -55.08433 -55.07112 4D -51.97677 -51.96390 5S -22.67069 -22.60358 5P* -18.16172 -18.08776 5P -14.16716 -14.07398 4F* -27.66856 -27.64900 4F -26.85913 -26.83955 5D* -7.58971 -7.48076 5D -6.99925 -6.88590 6S -3.52894 -3.39632 6P* -2.22765 -2.10223 6P -1.57281 -1.45822 5F* -0.29527 -0.16970 6D* -0.21452 -0.14316 7S -0.32664 -0.28066 15 350 15 5.17E-06 3.505515E+00 -3.577092E-01 -3.577074E-01 6.74E-05 -4.04E-06 8.581614E-01 8.581654E-01 1S -8510.94688 -8510.94701 2S -1589.40057 -1589.39896 2P* -1532.29472 -1532.29383 2P -1250.95184 -1250.95023 3S -401.12700 -401.10765 3P* -375.24821 -375.23103 3P -310.42775 -310.40674 3D* -269.58041 -269.56493 3D -256.43410 -256.41756 4S -102.12557 -102.11210 4P* -90.48733 -90.47330 4P -73.57986 -73.56862 4D* -55.08432 -55.07111 4D -51.97676 -51.96389 5S -22.67070 -22.60360 5P* -18.16173 -18.08778 5P -14.16717 -14.07399 4F* -27.66855 -27.64898 4F -26.85911 -26.83953 5D* -7.58972 -7.48078 5D -6.99925 -6.88591 6S -3.52894 -3.39633 6P* -2.22765 -2.10224 6P -1.57282 -1.45823 5F* -0.29527 -0.16971 6D* -0.21453 -0.14316 7S -0.32664 -0.28066 16 350 16 1.91E-06 3.505515E+00 -3.577086E-01 -3.577079E-01 2.31E-05 1.34E-06 5.118357E-01 5.118343E-01 1S -8510.94688 -8510.94701 2S -1589.40057 -1589.39896 2P* -1532.29474 -1532.29385 2P -1250.95184 -1250.95023 3S -401.12700 -401.10764 3P* -375.24820 -375.23102 3P -310.42774 -310.40673 3D* -269.58041 -269.56492 3D -256.43409 -256.41755 4S -102.12556 -102.11209 4P* -90.48732 -90.47329 4P -73.57985 -73.56861 4D* -55.08431 -55.07110 4D -51.97675 -51.96388 5S -22.67070 -22.60360 5P* -18.16173 -18.08777 5P -14.16717 -14.07399 4F* -27.66854 -27.64898 4F -26.85911 -26.83953 5D* -7.58972 -7.48078 5D -6.99925 -6.88591 6S -3.52893 -3.39633 6P* -2.22765 -2.10224 6P -1.57281 -1.45822 5F* -0.29527 -0.16971 6D* -0.21453 -0.14316 7S -0.32663 -0.28066 17 350 17 1.57E-06 3.505515E+00 -3.577082E-01 -3.577077E-01 8.53E-06 -5.16E-07 5.047200E-01 5.047205E-01 1S -8510.94688 -8510.94701 2S -1589.40057 -1589.39896 2P* -1532.29474 -1532.29385 2P -1250.95184 -1250.95023 3S -401.12700 -401.10764 3P* -375.24821 -375.23103 3P -310.42775 -310.40674 3D* -269.58041 -269.56493 3D -256.43410 -256.41756 4S -102.12557 -102.11210 4P* -90.48732 -90.47330 4P -73.57985 -73.56861 4D* -55.08432 -55.07110 4D -51.97675 -51.96389 5S -22.67070 -22.60360 5P* -18.16173 -18.08778 5P -14.16717 -14.07399 4F* -27.66854 -27.64898 4F -26.85911 -26.83953 5D* -7.58972 -7.48078 5D -6.99925 -6.88591 6S -3.52893 -3.39633 6P* -2.22765 -2.10224 6P -1.57282 -1.45822 5F* -0.29527 -0.16971 6D* -0.21453 -0.14316 7S -0.32664 -0.28066 18 350 18 5.87E-07 2.601499E+00 -6.833520E-01 -6.833516E-01 1.24E-06 8.71E-08 4.147007E-01 4.147006E-01 1S -8510.94688 -8510.94701 2S -1589.40057 -1589.39896 2P* -1532.29474 -1532.29385 2P -1250.95184 -1250.95023 3S -401.12700 -401.10764 3P* -375.24821 -375.23103 3P -310.42775 -310.40674 3D* -269.58041 -269.56493 3D -256.43410 -256.41756 4S -102.12557 -102.11210 4P* -90.48732 -90.47330 4P -73.57985 -73.56861 4D* -55.08432 -55.07110 4D -51.97675 -51.96389 5S -22.67070 -22.60360 5P* -18.16173 -18.08778 5P -14.16717 -14.07399 4F* -27.66854 -27.64898 4F -26.85911 -26.83953 5D* -7.58972 -7.48078 5D -6.99925 -6.88591 6S -3.52893 -3.39633 6P* -2.22765 -2.10224 6P -1.57282 -1.45822 5F* -0.29527 -0.16971 6D* -0.21453 -0.14316 7S -0.32664 -0.28066 19 350 19 1.71E-07 2.811989E+00 -5.577089E-01 -5.577088E-01 1.43E-06 1.08E-07 5.813638E-01 5.813637E-01 1S -8510.94688 -8510.94701 2S -1589.40057 -1589.39896 2P* -1532.29474 -1532.29385 2P -1250.95184 -1250.95023 3S -401.12700 -401.10764 3P* -375.24821 -375.23103 3P -310.42775 -310.40674 3D* -269.58041 -269.56493 3D -256.43410 -256.41756 4S -102.12557 -102.11210 4P* -90.48732 -90.47330 4P -73.57985 -73.56861 4D* -55.08432 -55.07110 4D -51.97675 -51.96389 5S -22.67070 -22.60360 5P* -18.16173 -18.08778 5P -14.16717 -14.07399 4F* -27.66854 -27.64898 4F -26.85911 -26.83953 5D* -7.58972 -7.48078 5D -6.99925 -6.88591 6S -3.52893 -3.39633 6P* -2.22765 -2.10224 6P -1.57282 -1.45822 5F* -0.29527 -0.16971 6D* -0.21453 -0.14316 7S -0.32664 -0.28066 20 350 20 9.30E-08 2.811989E+00 -5.577088E-01 -5.577088E-01 4.79E-07 3.71E-08 5.781719E-01 5.781718E-01 1S -8510.94688 -8510.94701 2S -1589.40057 -1589.39896 2P* -1532.29474 -1532.29385 2P -1250.95184 -1250.95023 3S -401.12700 -401.10764 3P* -375.24821 -375.23103 3P -310.42775 -310.40674 3D* -269.58041 -269.56493 3D -256.43410 -256.41756 4S -102.12557 -102.11210 4P* -90.48732 -90.47330 4P -73.57985 -73.56861 4D* -55.08432 -55.07110 4D -51.97675 -51.96389 5S -22.67070 -22.60360 5P* -18.16173 -18.08778 5P -14.16717 -14.07399 4F* -27.66854 -27.64898 4F -26.85911 -26.83953 5D* -7.58972 -7.48078 5D -6.99925 -6.88591 6S -3.52893 -3.39633 6P* -2.22765 -2.10224 6P -1.57282 -1.45822 5F* -0.29527 -0.16971 6D* -0.21453 -0.14316 7S -0.32664 -0.28066 U RHFS FOR SPIN 1 R-MT= 2.47000 R*V= -4.11801 V= -1.66721 FOR SPIN 2 R-MT= 2.47000 R*V= -3.87485 V= -1.56877 TOTAL CHARGE FOR SPIN 1 : 48.0000009182743 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 45.7253262042496 TOTAL CHARGE FOR SPIN 2 : 44.0000009182739 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 42.6127616540201 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 -8510.946884 -8510.947010 1.00 1.00 1.0000 T 2S -1589.400570 -1589.398965 1.00 1.00 1.0000 T 2P* -1532.294741 -1532.293847 1.00 1.00 1.0000 T 2P -1250.951845 -1250.950230 2.00 2.00 1.0000 T 3S -401.127001 -401.107644 1.00 1.00 1.0000 T 3P* -375.248207 -375.231026 1.00 1.00 1.0000 T 3P -310.427747 -310.406736 2.00 2.00 1.0000 T 3D* -269.580411 -269.564927 2.00 2.00 1.0000 T 3D -256.434098 -256.417555 3.00 3.00 1.0000 T 4S -102.125565 -102.112097 1.00 1.00 1.0000 T 4P* -90.487325 -90.473295 1.00 1.00 1.0000 T 4P -73.579851 -73.568614 2.00 2.00 1.0000 T 4D* -55.084315 -55.071104 2.00 2.00 1.0000 T 4D -51.976751 -51.963887 3.00 3.00 1.0000 T 5S -22.670698 -22.603597 1.00 1.00 1.0000 T 5P* -18.161728 -18.087776 1.00 1.00 1.0000 T 5P -14.167172 -14.073990 2.00 2.00 1.0000 T 4F* -27.668543 -27.648979 3.00 3.00 1.0000 T 4F -26.859110 -26.839529 4.00 4.00 1.0000 T 5D* -7.589719 -7.480778 2.00 2.00 0.9998 T 5D -6.999251 -6.885911 3.00 3.00 0.9996 T 6S -3.528932 -3.396328 1.00 1.00 0.9677 F 6P* -2.227651 -2.102238 1.00 1.00 0.9188 F 6P -1.572815 -1.458222 2.00 2.00 0.8269 F 5F* -0.295271 -0.169711 3.00 0.00 0.9062 F 6D* -0.214526 -0.143156 1.00 0.00 0.3642 F 7S -0.326635 -0.280659 1.00 1.00 0.0890 F TOTAL CORE-CHARGE: 78.000002 TOTAL CORE-CHARGE INSIDE SPHERE: 77.996936 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.003066 TOTAL ENERGY (RYD): -56152.175940 SUM OF EI:-3.5501517E+04 NUC:-1.4505396E+05 COUL:-1.0315332E+05 V-XC SPIN 1:-6.2639497E+02 E-XC SPIN 1:-4.7544710E+02 V-XC SPIN 2:-6.1687071E+02 E-XC SPIN 2:-4.6815697E+02 U 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 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